Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_diMethylformamide.com Output=isavuconazole_2113413_M062X_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-121978.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= 121980. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01006 SCF Done: E(RM062X) = -1754.22339452 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97147 -25.28342 -25.27355 -19.67123 -14.86742 Alpha occ. eigenvalues -- -14.80797 -14.77693 -14.77435 -14.76570 -10.65953 Alpha occ. eigenvalues -- -10.65947 -10.64883 -10.63822 -10.62925 -10.61886 Alpha occ. eigenvalues -- -10.61073 -10.61038 -10.60458 -10.60173 -10.60039 Alpha occ. eigenvalues -- -10.60033 -10.59086 -10.58974 -10.58544 -10.57883 Alpha occ. eigenvalues -- -10.57808 -10.57666 -10.57094 -10.56696 -10.54863 Alpha occ. eigenvalues -- -8.31684 -6.23650 -6.23422 -6.23237 -1.37902 Alpha occ. eigenvalues -- -1.37406 -1.21840 -1.18959 -1.09358 -1.02964 Alpha occ. eigenvalues -- -1.02558 -1.01286 -0.98556 -0.96437 -0.95082 Alpha occ. eigenvalues -- -0.90743 -0.90522 -0.86413 -0.86153 -0.85360 Alpha occ. eigenvalues -- -0.84509 -0.81307 -0.74894 -0.73313 -0.72718 Alpha occ. eigenvalues -- -0.71560 -0.70811 -0.70592 -0.69479 -0.66252 Alpha occ. eigenvalues -- -0.64950 -0.64041 -0.63904 -0.63478 -0.61675 Alpha occ. eigenvalues -- -0.61332 -0.59736 -0.59410 -0.57675 -0.56791 Alpha occ. eigenvalues -- -0.56744 -0.56349 -0.54896 -0.53856 -0.53547 Alpha occ. eigenvalues -- -0.53108 -0.52202 -0.51308 -0.50885 -0.50715 Alpha occ. eigenvalues -- -0.50352 -0.49118 -0.49045 -0.47852 -0.47750 Alpha occ. eigenvalues -- -0.47098 -0.46354 -0.45332 -0.44658 -0.44478 Alpha occ. eigenvalues -- -0.44039 -0.43119 -0.42217 -0.42086 -0.40294 Alpha occ. eigenvalues -- -0.40079 -0.39078 -0.36835 -0.36461 -0.35726 Alpha occ. eigenvalues -- -0.35551 -0.34548 -0.33956 -0.33249 -0.32586 Alpha occ. eigenvalues -- -0.30867 -0.28589 -0.26939 Alpha virt. eigenvalues -- -0.06456 -0.03363 0.00204 0.01941 0.03691 Alpha virt. eigenvalues -- 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-0.040721 0.502116 4.975122 31 C 0.001060 0.004993 -0.037858 0.242327 -0.037993 0.004561 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 -0.006000 0.002640 0.000122 -0.000001 0.000003 -0.000199 38 H -0.034276 0.373189 -0.029578 0.003289 0.000548 0.004393 39 H 0.002495 -0.025233 0.379233 -0.039983 0.003634 0.000582 40 H 0.002700 0.000532 0.003701 -0.040806 0.379773 -0.025617 41 H -0.039522 0.004310 0.000491 0.003417 -0.032541 0.378116 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 0.003521 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 0.005357 0.000000 0.001410 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000103 6 N 0.000000 -0.039510 -0.027827 0.000000 0.000000 0.000000 7 N 0.000000 -0.046379 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004849 -0.041302 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000614 10 N 0.899959 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405953 0.005406 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005832 0.395035 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001178 0.000208 0.000000 -0.004277 14 C -0.000000 0.000000 -0.000042 -0.003273 -0.000008 -0.024447 15 C 0.000000 0.000000 0.000089 -0.037925 0.000152 -0.021358 16 C 0.000000 0.000000 -0.000001 0.369203 0.002913 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.021002 -0.041141 0.000095 18 C -0.000000 -0.000000 0.000000 0.005023 0.365324 0.000050 19 C -0.000000 0.000000 -0.000001 0.000686 -0.022761 0.000176 20 C 0.000000 0.000000 -0.000012 0.003248 0.003237 -0.007292 21 C -0.000000 0.000000 0.000004 -0.000679 0.000126 0.386689 22 C 0.000000 0.000000 0.000000 0.000878 -0.000007 -0.018440 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 0.004993 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037858 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242327 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037993 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004561 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.671583 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491538 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.460315 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502776 -0.000086 -0.000112 35 H -0.000000 -0.000000 0.000000 -0.000086 0.513555 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000003 0.471336 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 -0.004791 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 0.001173 -0.000010 0.000000 0.001332 43 H -0.000000 -0.000001 -0.000005 -0.000008 -0.000000 0.000563 37 38 39 40 41 42 1 S -0.027385 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 0.007361 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 0.003539 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035376 9 N 0.004108 0.000021 0.000001 -0.000003 0.015078 -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 0.386306 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027368 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001421 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000206 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 0.000132 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000194 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000946 22 C 0.002016 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361626 0.004735 0.000005 0.000001 0.000608 -0.000000 24 C -0.004178 -0.010526 -0.000164 -0.000161 -0.010834 0.000000 25 C -0.006000 -0.034276 0.002495 0.002700 -0.039522 0.000000 26 C 0.002640 0.373189 -0.025233 0.000532 0.004310 -0.000000 27 C 0.000122 -0.029578 0.379233 0.003701 0.000491 -0.000000 28 C -0.000001 0.003289 -0.039983 -0.040806 0.003417 0.000000 29 C 0.000003 0.000548 0.003634 0.379773 -0.032541 -0.000000 30 C -0.000199 0.004393 0.000582 -0.025617 0.378116 -0.000000 31 C 0.000000 -0.000193 -0.004647 -0.004791 -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 0.001173 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 0.001332 37 H 0.461969 0.001642 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001642 0.533748 -0.003944 0.000015 -0.000126 0.000000 39 H -0.000000 -0.003944 0.514844 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.516889 -0.003917 -0.000000 41 H -0.000008 -0.000126 0.000014 -0.003917 0.520178 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.492997 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017907 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 -0.042228 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000977 13 C 0.388767 14 C -0.041296 15 C 0.005599 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003719 22 C -0.000055 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 -0.017907 43 H 0.506562 Mulliken charges: 1 1 S 0.340479 2 F -0.298530 3 F -0.290519 4 O -0.591323 5 H 0.381305 6 N -0.524138 7 N -0.338042 8 N -0.285324 9 N -0.505625 10 N -0.519421 11 C 0.219499 12 C 0.286511 13 C -0.094700 14 C 0.295267 15 C -0.131822 16 C -0.136251 17 C 0.321265 18 C -0.173328 19 C -0.123132 20 C 0.337445 21 C -0.157774 22 C 0.088414 23 C -0.391250 24 C 0.248933 25 C 0.065008 26 C -0.155445 27 C -0.113763 28 C 0.041030 29 C -0.108431 30 C -0.147866 31 C 0.261174 32 H 0.177947 33 H 0.201660 34 H 0.174815 35 H 0.178343 36 H 0.208108 37 H 0.203713 38 H 0.157050 39 H 0.172739 40 H 0.171275 41 H 0.165063 42 H 0.187608 43 H 0.202033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340479 2 F -0.298530 3 F -0.290519 4 O -0.210017 6 N -0.524138 7 N -0.338042 8 N -0.285324 9 N -0.505625 10 N -0.519421 11 C 0.397446 12 C 0.488171 13 C 0.294941 14 C 0.295267 15 C -0.131822 16 C 0.038564 17 C 0.321265 18 C 0.005015 19 C -0.123132 20 C 0.337445 21 C 0.050334 22 C 0.088414 23 C -0.187537 24 C 0.248933 25 C 0.065008 26 C 0.001604 27 C 0.058977 28 C 0.041030 29 C 0.062844 30 C 0.017197 31 C 0.261174 Electronic spatial extent (au): = 99989.1102 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9221 Y= -4.5430 Z= -2.8949 Tot= 6.1285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.8847 YY= -240.3359 ZZ= -299.2534 XY= 24.2285 XZ= 29.7683 YZ= -69.5288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.9400 YY= -7.5113 ZZ= -66.4287 XY= 24.2285 XZ= 29.7683 YZ= -69.5288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.2304 YYY= -4711.8483 ZZZ= -6335.7707 XYY= -167.3765 XXY= -1181.3515 XXZ= -1075.7508 XZZ= -159.3310 YZZ= -2962.1094 YYZ= -2078.3128 XYZ= 284.3335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7447.9224 YYYY= -70098.5161 ZZZZ= -117796.0803 XXXY= -6829.6227 XXXZ= -3879.0841 YYYX= -6429.4123 YYYZ= -37105.4150 ZZZX= -2821.7954 ZZZY= -58915.7167 XXYY= -10487.9103 XXZZ= -12152.3677 YYZZ= -39263.7114 XXYZ= -8112.3042 YYXZ= 955.4818 ZZXY= -377.0483 N-N= 2.863366196036D+03 E-N=-9.832367408782D+03 KE= 1.742188486768D+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 -0.000384726 0.000905628 0.001027291 2 9 -0.002392475 -0.000921608 -0.000759078 3 9 -0.001901815 0.000558389 0.000428127 4 8 -0.000231869 -0.000231653 -0.003596429 5 1 -0.001002838 0.000548402 0.003305927 6 7 -0.000483798 -0.000641773 -0.001821871 7 7 0.001085997 0.001249611 -0.001270701 8 7 -0.000194363 0.000537572 -0.002768844 9 7 0.000216782 0.001210844 0.000342112 10 7 -0.000334024 0.000584636 0.001312882 11 6 -0.001754961 -0.003625730 -0.001296981 12 6 0.000565564 0.002484259 0.005471679 13 6 0.001147688 0.001309656 0.001758833 14 6 0.001966958 -0.001406608 0.001264761 15 6 -0.001687323 0.001039267 -0.001416240 16 6 0.000618449 0.000200784 0.000346083 17 6 0.002561359 0.001893313 0.000950013 18 6 -0.002295934 -0.001938209 0.000828305 19 6 0.000999907 0.003714735 -0.000674375 20 6 0.001809589 -0.003785142 -0.000012776 21 6 0.001412756 0.000115496 -0.000039204 22 6 0.000406780 -0.000270329 -0.002182808 23 6 -0.000727163 -0.001028175 0.000957766 24 6 -0.000210581 -0.000721958 -0.000417638 25 6 -0.000104549 0.000211306 0.000131676 26 6 -0.000417260 -0.001607817 0.000099117 27 6 -0.000729666 -0.000871715 0.001321625 28 6 0.000215824 -0.000271114 -0.000930397 29 6 0.000455621 0.002110993 0.000531813 30 6 0.000158623 0.000483163 -0.000023389 31 6 0.000597950 -0.000875824 -0.002206756 32 1 -0.000085006 -0.000123265 0.000225550 33 1 0.000334708 -0.000520741 0.000474234 34 1 0.000207723 0.000009091 0.000099544 35 1 0.000002285 0.000010721 -0.000590943 36 1 0.000113349 -0.000422522 -0.000610034 37 1 0.000187629 -0.000134555 -0.000246063 38 1 -0.000061124 0.000462976 0.000386225 39 1 0.000114581 -0.000310935 -0.000599656 40 1 0.000158273 -0.000197561 -0.000528224 41 1 -0.000203484 0.000329189 0.000741068 42 1 0.000240684 -0.000891843 0.000187457 43 1 -0.000376120 0.000829046 -0.000199685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471679 RMS 0.001307134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004090352 RMS 0.000769236 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=-5.45983390D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02627208 RMS(Int)= 0.00029529 Iteration 2 RMS(Cart)= 0.00047615 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000938 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 -0.00047 0.00000 -0.00159 -0.00159 3.23949 R3 2.52860 0.00267 0.00000 0.00463 0.00463 2.53323 R4 2.55378 -0.00177 0.00000 -0.00324 -0.00324 2.55054 R5 1.85559 -0.00346 0.00000 -0.00679 -0.00679 1.84880 R6 2.60942 0.00010 0.00000 0.00021 0.00021 2.60962 R7 2.55736 0.00181 0.00000 0.00375 0.00375 2.56111 R8 2.49118 0.00409 0.00000 0.00684 0.00684 2.49801 R9 2.55366 0.00085 0.00000 0.00107 0.00107 2.55473 R10 2.49675 -0.00078 0.00000 -0.00131 -0.00131 2.49544 R11 2.53959 -0.00246 0.00000 -0.00458 -0.00458 2.53501 R12 2.74635 0.00102 0.00000 0.00269 0.00269 2.74904 R13 2.45501 0.00130 0.00000 0.00201 0.00202 2.45703 R14 2.60176 0.00166 0.00000 0.00348 0.00348 2.60524 R15 2.18717 0.00148 0.00000 0.00114 0.00114 2.18831 R16 2.04201 -0.00006 0.00000 -0.00015 -0.00015 2.04186 R17 2.04222 -0.00021 0.00000 -0.00059 -0.00059 2.04163 R18 2.86609 0.00029 0.00000 0.00094 0.00094 2.86702 R19 2.05622 -0.00069 0.00000 -0.00196 -0.00196 2.05426 R20 2.06829 -0.00088 0.00000 -0.00256 -0.00256 2.06573 R21 2.92950 0.00160 0.00000 0.00650 0.00650 2.93599 R22 2.78588 -0.00093 0.00000 -0.00346 -0.00348 2.78239 R23 2.81022 -0.00079 0.00000 -0.00275 -0.00275 2.80746 R24 2.79273 -0.00068 0.00000 -0.00204 -0.00204 2.79069 R25 2.97103 0.00025 0.00000 0.00129 0.00131 2.97235 R26 2.54339 0.00019 0.00000 0.00014 0.00013 2.54353 R27 2.04699 -0.00004 0.00000 -0.00012 -0.00012 2.04686 R28 2.75664 -0.00090 0.00000 -0.00241 -0.00240 2.75423 R29 2.53085 0.00209 0.00000 0.00393 0.00393 2.53478 R30 2.05701 -0.00019 0.00000 -0.00053 -0.00053 2.05648 R31 2.50603 0.00236 0.00000 0.00413 0.00413 2.51016 R32 2.79236 0.00014 0.00000 0.00039 0.00039 2.79274 R33 2.05257 -0.00047 0.00000 -0.00134 -0.00134 2.05123 R34 2.58483 0.00007 0.00000 0.00014 0.00014 2.58496 R35 2.04171 -0.00011 0.00000 -0.00031 -0.00031 2.04140 R36 2.78647 0.00027 0.00000 0.00076 0.00076 2.78723 R37 2.64605 0.00101 0.00000 0.00222 0.00222 2.64828 R38 2.64557 0.00119 0.00000 0.00261 0.00261 2.64819 R39 2.61870 -0.00042 0.00000 -0.00086 -0.00086 2.61784 R40 2.05104 -0.00051 0.00000 -0.00143 -0.00143 2.04961 R41 2.64473 0.00087 0.00000 0.00191 0.00191 2.64664 R42 2.04958 -0.00029 0.00000 -0.00082 -0.00082 2.04877 R43 2.64322 0.00049 0.00000 0.00104 0.00104 2.64426 R44 2.71916 -0.00097 0.00000 -0.00244 -0.00244 2.71671 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 0.00142 0.00000 0.00500 0.00499 1.55504 A2 1.86897 0.00084 0.00000 0.00520 0.00520 1.87418 A3 1.79265 0.00095 0.00000 0.00646 0.00645 1.79910 A4 1.79222 0.00181 0.00000 0.00597 0.00597 1.79819 A5 1.90837 0.00075 0.00000 0.00193 0.00192 1.91029 A6 2.09352 0.00068 0.00000 0.00328 0.00328 2.09680 A7 2.28127 -0.00144 0.00000 -0.00518 -0.00518 2.27609 A8 1.95051 -0.00029 0.00000 -0.00023 -0.00024 1.95027 A9 2.00332 -0.00219 0.00000 -0.00892 -0.00892 1.99440 A10 2.15574 0.00137 0.00000 0.00615 0.00615 2.16189 A11 2.12413 0.00082 0.00000 0.00277 0.00277 2.12689 A12 1.92818 -0.00132 0.00000 -0.00540 -0.00542 1.92276 A13 2.21274 0.00116 0.00000 0.00586 0.00586 2.21860 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 0.00250 0.00250 1.90284 A18 1.95863 0.00048 0.00000 0.00355 0.00356 1.96219 A19 1.87485 0.00000 0.00000 -0.00098 -0.00098 1.87388 A20 1.91404 -0.00037 0.00000 -0.00416 -0.00416 1.90988 A21 1.97470 0.00086 0.00000 0.00506 0.00506 1.97976 A22 2.01672 -0.00168 0.00000 -0.01102 -0.01101 2.00571 A23 1.99852 -0.00051 0.00000 0.00157 0.00157 2.00009 A24 2.12099 0.00101 0.00000 0.00675 0.00676 2.12775 A25 2.10537 -0.00021 0.00000 -0.00546 -0.00544 2.09993 A26 2.03939 -0.00016 0.00000 -0.00180 -0.00181 2.03758 A27 2.14309 0.00077 0.00000 0.00746 0.00746 2.15055 A28 1.94214 -0.00041 0.00000 -0.00167 -0.00168 1.94047 A29 2.07893 -0.00006 0.00000 -0.00445 -0.00445 2.07448 A30 2.10483 0.00055 0.00000 0.00315 0.00315 2.10797 A31 2.10247 0.00068 0.00000 0.00130 0.00130 2.10377 A32 2.08414 -0.00056 0.00000 -0.00205 -0.00205 2.08208 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 0.00028 0.00025 2.00071 A38 2.07023 0.00008 0.00000 0.00148 0.00143 2.07166 A39 2.18678 0.00011 0.00000 0.00191 0.00185 2.18863 A40 2.18365 -0.00142 0.00000 -0.00483 -0.00481 2.17884 A41 2.06444 0.00083 0.00000 0.00364 0.00364 2.06808 A42 2.14292 -0.00166 0.00000 -0.00630 -0.00631 2.13662 A43 2.06275 0.00086 0.00000 0.00358 0.00357 2.06632 A44 2.18204 -0.00077 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00418 -0.00419 2.03276 A46 2.14188 -0.00163 0.00000 -0.00721 -0.00722 2.13467 A47 1.93932 0.00074 0.00000 0.00281 0.00282 1.94215 A48 1.94132 0.00067 0.00000 0.00443 0.00443 1.94574 A49 1.99478 -0.00095 0.00000 -0.00353 -0.00354 1.99124 A50 2.19252 0.00005 0.00000 0.00008 0.00008 2.19260 A51 2.09583 0.00090 0.00000 0.00348 0.00348 2.09931 A52 1.93490 -0.00082 0.00000 -0.00398 -0.00399 1.93091 A53 2.10286 0.00011 0.00000 0.00010 0.00011 2.10297 A54 2.24541 0.00071 0.00000 0.00387 0.00387 2.24929 A55 1.99440 0.00064 0.00000 0.00291 0.00290 1.99729 A56 2.07696 0.00052 0.00000 0.00191 0.00191 2.07887 A57 2.21180 -0.00116 0.00000 -0.00479 -0.00479 2.20701 A58 2.11996 -0.00102 0.00000 -0.00418 -0.00418 2.11578 A59 2.08601 0.00047 0.00000 0.00177 0.00177 2.08778 A60 2.07721 0.00055 0.00000 0.00241 0.00241 2.07962 A61 2.10798 -0.00041 0.00000 -0.00159 -0.00159 2.10638 A62 2.09771 0.00055 0.00000 0.00293 0.00293 2.10064 A63 2.07745 -0.00013 0.00000 -0.00132 -0.00132 2.07613 A64 2.08988 -0.00066 0.00000 -0.00275 -0.00275 2.08713 A65 2.10499 -0.00031 0.00000 -0.00258 -0.00258 2.10242 A66 2.08830 0.00096 0.00000 0.00533 0.00533 2.09363 A67 2.09401 0.00147 0.00000 0.00598 0.00599 2.09999 A68 2.09308 -0.00057 0.00000 -0.00235 -0.00236 2.09072 A69 2.09610 -0.00089 0.00000 -0.00363 -0.00363 2.09247 A70 2.09197 -0.00099 0.00000 -0.00441 -0.00441 2.08756 A71 2.08737 0.00103 0.00000 0.00553 0.00553 2.09290 A72 2.10385 -0.00004 0.00000 -0.00113 -0.00113 2.10272 A73 2.10531 0.00005 0.00000 0.00035 0.00035 2.10566 A74 2.07364 0.00072 0.00000 0.00443 0.00443 2.07807 A75 2.10424 -0.00076 0.00000 -0.00479 -0.00479 2.09946 A76 3.14051 0.00006 0.00000 0.00394 0.00394 3.14445 A77 3.14166 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D1 0.01254 -0.00016 0.00000 -0.00889 -0.00890 0.00364 D2 -3.14067 -0.00011 0.00000 -0.00564 -0.00565 3.13686 D3 -0.01421 0.00015 0.00000 0.00860 0.00860 -0.00560 D4 3.12416 0.00010 0.00000 0.00570 0.00571 3.12986 D5 -0.86719 -0.00029 0.00000 -0.00656 -0.00655 -0.87374 D6 1.69092 0.00038 0.00000 -0.00283 -0.00282 1.68810 D7 2.91162 -0.00040 0.00000 -0.00602 -0.00604 2.90559 D8 -0.00814 0.00004 0.00000 0.00105 0.00105 -0.00709 D9 3.13378 0.00006 0.00000 0.00256 0.00256 3.13633 D10 0.00832 -0.00014 0.00000 -0.00562 -0.00562 0.00270 D11 -3.11897 -0.00030 0.00000 -0.01189 -0.01192 -3.13089 D12 0.00099 -0.00015 0.00000 -0.00712 -0.00715 -0.00617 D13 3.13513 -0.00010 0.00000 -0.00374 -0.00376 3.13137 D14 0.00454 0.00007 0.00000 0.00378 0.00377 0.00831 D15 -3.13737 0.00006 0.00000 0.00229 0.00230 -3.13507 D16 -0.00620 0.00020 0.00000 0.00843 0.00841 0.00220 D17 3.12177 0.00036 0.00000 0.01446 0.01444 3.13621 D18 -3.13928 0.00012 0.00000 0.00451 0.00450 -3.13478 D19 -0.01130 0.00029 0.00000 0.01054 0.01053 -0.00077 D20 -0.87352 0.00022 0.00000 0.01161 0.01162 -0.86191 D21 -3.02313 -0.00005 0.00000 0.00778 0.00778 -3.01534 D22 1.18213 0.00009 0.00000 0.01070 0.01070 1.19283 D23 2.25880 0.00030 0.00000 0.01586 0.01586 2.27466 D24 0.10919 0.00003 0.00000 0.01203 0.01203 0.12122 D25 -1.96874 0.00017 0.00000 0.01495 0.01495 -1.95379 D26 -0.00713 0.00013 0.00000 0.00656 0.00655 -0.00059 D27 -3.13781 0.00008 0.00000 0.00352 0.00351 -3.13430 D28 -0.00430 -0.00000 0.00000 0.00035 0.00035 -0.00394 D29 -3.13788 -0.00005 0.00000 -0.00311 -0.00312 -3.14099 D30 1.18673 0.00008 0.00000 0.02454 0.02455 1.21128 D31 -1.33230 0.00037 0.00000 0.02723 0.02721 -1.30510 D32 -2.63530 0.00011 0.00000 0.02714 0.02715 -2.60814 D33 -2.98955 0.00013 0.00000 0.02693 0.02694 -2.96261 D34 0.77460 0.00041 0.00000 0.02962 0.02960 0.80420 D35 -0.52839 0.00015 0.00000 0.02953 0.02955 -0.49885 D36 -0.88449 -0.00004 0.00000 0.02329 0.02330 -0.86119 D37 2.87966 0.00025 0.00000 0.02598 0.02596 2.90562 D38 1.57667 -0.00001 0.00000 0.02589 0.02590 1.60257 D39 -0.05037 0.00025 0.00000 0.01162 0.01163 -0.03874 D40 -2.56515 0.00005 0.00000 0.00530 0.00530 -2.55985 D41 2.45482 0.00082 0.00000 0.01434 0.01434 2.46915 D42 -0.05996 0.00062 0.00000 0.00802 0.00801 -0.05195 D43 0.07361 0.00037 0.00000 0.00625 0.00625 0.07986 D44 2.65577 0.00062 0.00000 0.00702 0.00703 2.66280 D45 -2.37896 -0.00015 0.00000 0.00241 0.00241 -2.37655 D46 0.20320 0.00010 0.00000 0.00318 0.00319 0.20639 D47 -2.89420 -0.00056 0.00000 -0.00744 -0.00743 -2.90163 D48 0.26344 -0.00059 0.00000 -0.00876 -0.00875 0.25469 D49 -0.31023 0.00002 0.00000 0.00141 0.00140 -0.30883 D50 2.84741 -0.00001 0.00000 0.00009 0.00008 2.84748 D51 2.26173 0.00033 0.00000 -0.00223 -0.00222 2.25951 D52 -0.86381 0.00030 0.00000 -0.00355 -0.00354 -0.86736 D53 0.11407 0.00020 0.00000 0.00145 0.00144 0.11551 D54 3.08753 0.00023 0.00000 0.00670 0.00671 3.09424 D55 -2.43118 -0.00004 0.00000 -0.00430 -0.00431 -2.43550 D56 0.54228 -0.00002 0.00000 0.00095 0.00095 0.54323 D57 1.28966 -0.00012 0.00000 0.00225 0.00225 1.29191 D58 -2.02006 -0.00010 0.00000 0.00750 0.00751 -2.01255 D59 -0.18528 -0.00034 0.00000 -0.00395 -0.00394 -0.18922 D60 -2.54486 -0.00049 0.00000 -0.00644 -0.00643 -2.55130 D61 2.33284 -0.00035 0.00000 -0.00983 -0.00983 2.32301 D62 -0.02674 -0.00049 0.00000 -0.01232 -0.01233 -0.03906 D63 3.14098 -0.00026 0.00000 -0.00692 -0.00692 3.13406 D64 -0.20241 -0.00017 0.00000 -0.00200 -0.00199 -0.20440 D65 -0.01677 -0.00022 0.00000 -0.00562 -0.00562 -0.02239 D66 2.92302 -0.00014 0.00000 -0.00069 -0.00069 2.92234 D67 -2.81885 0.00007 0.00000 0.00553 0.00553 -2.81332 D68 0.55155 -0.00023 0.00000 -0.01074 -0.01075 0.54080 D69 0.52000 0.00001 0.00000 0.00077 0.00077 0.52077 D70 -2.39279 -0.00030 0.00000 -0.01550 -0.01550 -2.40829 D71 -0.28939 0.00011 0.00000 0.00154 0.00152 -0.28787 D72 2.60576 0.00043 0.00000 0.01898 0.01898 2.62474 D73 2.71296 0.00018 0.00000 0.00410 0.00409 2.71705 D74 -0.25244 -0.00012 0.00000 -0.00248 -0.00247 -0.25491 D75 -0.15496 0.00011 0.00000 -0.00154 -0.00154 -0.15650 D76 2.97440 0.00016 0.00000 0.00184 0.00185 2.97624 D77 1.16137 -0.00017 0.00000 -0.00187 -0.00188 1.15950 D78 -1.99245 -0.00012 0.00000 0.00151 0.00151 -1.99094 D79 -2.76300 -0.00000 0.00000 -0.00001 -0.00001 -2.76301 D80 0.36636 0.00005 0.00000 0.00337 0.00338 0.36973 D81 0.01368 -0.00013 0.00000 -0.00706 -0.00705 0.00663 D82 -3.13666 -0.00007 0.00000 -0.00324 -0.00324 -3.13990 D83 -3.12435 -0.00007 0.00000 -0.00384 -0.00384 -3.12818 D84 0.00850 -0.00001 0.00000 -0.00003 -0.00002 0.00847 D85 -3.01496 0.00002 0.00000 0.00131 0.00131 -3.01365 D86 0.12742 0.00002 0.00000 0.00117 0.00117 0.12859 D87 0.13575 -0.00004 0.00000 -0.00267 -0.00267 0.13309 D88 -3.00505 -0.00004 0.00000 -0.00281 -0.00281 -3.00786 D89 -3.13436 0.00001 0.00000 0.00056 0.00056 -3.13380 D90 0.01771 -0.00002 0.00000 -0.00096 -0.00096 0.01676 D91 0.00645 0.00001 0.00000 0.00070 0.00070 0.00715 D92 -3.12466 -0.00002 0.00000 -0.00081 -0.00082 -3.12548 D93 3.13556 -0.00000 0.00000 -0.00008 -0.00008 3.13548 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00500 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 0.00114 0.00114 3.12898 D100 -0.00858 0.00001 0.00000 0.00038 0.00038 -0.00820 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00133 D102 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14018 D103 3.13556 0.00001 0.00000 0.00032 0.00032 3.13588 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00089 0.00089 0.00297 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14015 D107 3.14136 0.00001 0.00000 0.00045 0.00046 -3.14137 D108 -0.00133 0.00000 0.00000 0.00004 0.00004 -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 0.004090 0.000002 NO RMS Force 0.000769 0.000001 NO Maximum Displacement 0.158517 0.000006 NO RMS Displacement 0.026388 0.000004 NO Predicted change in Energy=-2.763081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557605 5.345567 7.257785 2 9 0 -1.141713 7.942157 3.823837 3 9 0 3.850366 9.616022 3.790192 4 8 0 3.087968 5.635062 4.899525 5 1 0 3.273329 5.373252 3.975266 6 7 0 5.327606 7.425170 0.978525 7 7 0 4.426979 6.014181 2.478473 8 7 0 4.980573 7.075835 3.106229 9 7 0 2.029978 7.558288 8.468568 10 7 0 -0.306425 9.373797 15.487852 11 6 0 4.654289 6.270635 1.203184 12 6 0 5.513633 7.904825 2.196197 13 6 0 4.926982 7.176313 4.556496 14 6 0 3.512429 6.940332 5.051612 15 6 0 2.398917 8.012888 4.898072 16 6 0 1.038622 7.520677 4.559740 17 6 0 0.086887 8.375043 4.140325 18 6 0 0.318330 9.808584 4.265375 19 6 0 1.606119 10.175812 4.188151 20 6 0 2.639482 9.352477 4.324945 21 6 0 3.033902 7.601541 6.277057 22 6 0 2.249258 6.944772 7.343381 23 6 0 0.942549 5.556132 8.843995 24 6 0 1.290501 6.783796 9.336878 25 6 0 0.946646 7.324313 10.665429 26 6 0 0.330816 6.524866 11.637840 27 6 0 0.004381 7.046603 12.878926 28 6 0 0.297624 8.385927 13.164814 29 6 0 0.917839 9.193668 12.205191 30 6 0 1.238312 8.661674 10.965774 31 6 0 -0.037620 8.931454 14.451970 32 1 0 4.324996 5.603388 0.419705 33 1 0 6.008596 8.826718 2.465183 34 1 0 0.814593 6.466392 4.667039 35 1 0 -0.498520 10.442067 4.605556 36 1 0 3.659470 8.394445 6.674798 37 1 0 0.362334 4.776058 9.314951 38 1 0 0.109849 5.483239 11.431536 39 1 0 -0.471447 6.424639 13.628696 40 1 0 1.143094 10.229421 12.434041 41 1 0 1.718088 9.277239 10.214436 42 1 0 5.308786 8.153200 4.842210 43 1 0 5.558996 6.397529 4.991244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.081396 0.000000 3 F 5.959675 5.265340 0.000000 4 O 2.826165 4.936597 4.202370 0.000000 5 H 3.703971 5.110264 4.285828 0.978344 0.000000 6 N 7.613591 7.086266 3.858438 4.857439 4.172635 7 N 5.614461 6.044619 3.876383 2.792521 1.995517 8 N 5.652075 6.224778 2.863167 2.978874 2.562947 9 N 2.566177 5.637419 5.425428 4.190013 5.148793 10 N 9.350682 11.781194 12.416635 11.730845 12.702702 11 C 6.863191 6.576887 4.304709 4.064511 3.224405 12 C 6.915174 6.851586 2.869751 4.282950 3.820067 13 C 4.690554 6.160548 2.774617 2.423860 2.514642 14 C 3.351389 4.916515 2.977364 1.380952 1.916097 15 C 3.659323 3.700681 2.429844 2.475652 2.929820 16 C 3.504268 2.339457 3.590066 2.805497 3.153880 17 C 4.589040 1.340527 3.978240 4.134050 4.380800 18 C 5.514421 2.410443 3.569055 5.048894 5.337449 19 C 5.723309 3.559848 2.346993 4.829113 5.088172 20 C 5.082060 4.066639 1.349687 3.788200 4.044536 21 C 2.868919 4.854901 3.302914 2.401574 3.212606 22 C 1.744468 4.988051 4.724857 2.896759 3.855204 23 C 1.714262 5.936265 7.104859 4.490868 5.400972 24 C 2.542140 6.136048 6.733509 4.923473 5.887965 25 C 3.987574 7.179858 7.807202 6.378439 7.346998 26 C 4.699004 8.076862 9.139368 7.334748 8.288524 27 C 6.074805 9.171160 10.197970 8.670167 9.631266 28 C 6.761977 9.461631 10.100427 9.147037 10.118242 29 C 6.300318 8.720959 8.921339 8.411058 9.374197 30 C 4.984746 7.562373 7.695621 7.027161 7.988881 31 C 8.195098 10.731027 11.369194 10.577557 11.549222 32 H 7.381345 6.851486 5.261814 4.647583 3.714967 33 H 7.409370 7.331801 2.652661 4.964147 4.657088 34 H 2.918952 2.591525 4.461495 2.431747 2.778289 35 H 6.102154 2.697097 4.501108 6.004716 6.349567 36 H 3.748781 5.602133 3.138414 3.330526 4.069912 37 H 2.446416 6.514497 8.131087 5.259559 6.110873 38 H 4.419858 8.092574 9.458408 7.180488 8.100349 39 H 6.772736 9.944213 11.209778 9.459984 10.407568 40 H 7.128638 9.197148 9.078640 9.036571 9.983545 41 H 4.921950 7.127458 6.777337 6.587132 7.522442 42 H 5.271542 6.533801 2.318098 3.358025 3.552856 43 H 4.717516 6.974827 3.836748 2.587614 2.702892 6 7 8 9 10 6 N 0.000000 7 N 2.247635 0.000000 8 N 2.183940 1.351907 0.000000 9 N 8.184914 6.634087 6.139499 0.000000 10 N 15.686301 14.245563 13.657875 7.617428 0.000000 11 C 1.355279 1.320531 2.091983 7.831402 15.436646 12 C 1.321893 2.198870 1.341468 7.183215 14.584205 13 C 3.608920 2.432844 1.454730 4.882913 12.317144 14 C 4.485529 2.883609 2.440967 3.775595 11.376313 15 C 4.928031 3.736620 3.279287 3.618178 11.014281 16 C 5.588346 4.252313 4.224873 4.032758 11.165430 17 C 6.193899 5.212660 5.167733 4.814184 11.398182 18 C 6.448015 5.871244 5.527029 5.065609 11.248259 19 C 5.631802 5.310312 4.708221 5.035181 11.488441 20 C 4.705215 4.212935 3.485552 4.556338 11.545099 21 C 5.776385 4.346218 3.757665 2.410903 9.956778 22 C 7.086495 5.410712 5.042888 1.300204 8.874913 23 C 9.197155 7.271240 7.178934 2.309129 7.763719 24 C 9.304389 7.580734 7.247269 1.378633 6.862416 25 C 10.631985 8.991964 8.571803 2.460600 5.387609 26 C 11.806755 10.046559 9.732019 3.741577 4.831674 27 C 13.042223 11.348775 10.966720 4.880177 3.509833 28 C 13.218525 11.699343 11.172353 5.073535 2.595625 29 C 12.190638 10.818144 10.187351 4.227727 3.508152 30 C 10.862616 9.445163 8.848268 2.842576 4.831409 31 C 14.580407 13.107546 12.543980 6.477782 1.158004 32 H 2.153229 2.101827 3.132937 8.594936 16.208488 33 H 2.153657 3.226771 2.129170 7.312930 14.483394 34 H 5.906918 4.247781 4.490316 4.137755 11.260536 35 H 7.496717 6.956378 6.603027 5.443560 10.936291 36 H 6.014125 4.885065 4.027248 2.563593 9.713772 37 H 10.058217 8.049331 8.072505 3.352343 7.726005 38 H 11.843206 9.953735 9.776044 4.095351 5.635905 39 H 13.951950 12.185668 11.868904 5.845443 3.490162 40 H 12.514105 11.298915 10.567849 4.862766 3.486969 41 H 10.087658 8.822175 8.125060 2.469843 5.649503 42 H 3.931723 3.307602 2.069316 4.924934 12.097526 43 H 4.148674 2.782523 2.085174 5.088527 12.387095 11 12 13 14 15 11 C 0.000000 12 C 2.096456 0.000000 13 C 3.484152 2.538878 0.000000 14 C 4.069734 3.617797 1.517164 0.000000 15 C 4.666300 4.124714 2.684706 1.553660 0.000000 16 C 5.089413 5.075394 3.903580 2.588138 1.485645 17 C 5.823787 5.783624 5.003665 3.824026 2.459841 18 C 6.379235 5.907365 5.315380 4.364322 2.820225 19 C 5.783751 4.939020 4.490077 3.853298 2.410551 20 C 4.827276 3.858498 3.165748 2.666182 1.476769 21 C 5.490096 4.784816 2.593241 1.472380 1.572899 22 C 6.628775 6.170199 3.871763 2.616836 2.672602 23 C 8.524642 8.402642 6.073166 4.785652 4.871033 24 C 8.816768 8.371432 6.019146 4.829594 4.737325 25 C 10.217188 9.639619 7.292739 6.184305 5.987122 26 C 11.297748 10.858660 8.467264 7.326232 7.205256 27 C 12.591534 12.050274 9.670143 8.578143 8.388178 28 C 12.904866 12.155195 9.848719 8.845833 8.537775 29 C 11.981208 11.088841 8.868229 7.936190 7.548630 30 C 10.615750 9.785534 7.542641 6.565969 6.211677 31 C 14.304696 13.493493 11.209291 10.243738 9.902396 32 H 1.080505 3.140922 4.466488 4.888992 5.437945 33 H 3.156003 1.080384 2.875294 4.059423 4.428437 34 H 5.174927 5.500465 4.174679 2.766014 2.226007 35 H 7.451739 6.956190 6.332742 5.343110 3.792310 36 H 5.953049 4.871911 2.752750 2.184216 2.211636 37 H 9.298140 9.327472 7.017132 5.725666 5.842393 38 H 11.220121 10.970708 8.563729 7.375914 7.370556 39 H 13.442107 12.989001 10.583613 9.471197 9.326591 40 H 12.415017 11.371843 9.257160 8.422121 7.954932 41 H 9.943019 8.976739 6.835436 5.944372 5.506890 42 H 4.149088 2.665528 1.087067 2.177566 2.913785 43 H 3.896664 3.175891 1.093139 2.118187 3.550234 16 17 18 19 20 16 C 0.000000 17 C 1.345975 0.000000 18 C 2.416607 1.457478 0.000000 19 C 2.740414 2.356506 1.341350 0.000000 20 C 2.444049 2.739563 2.366290 1.328319 0.000000 21 C 2.633792 3.721401 4.036364 3.609565 2.651808 22 C 3.089655 4.120812 4.626448 4.561657 3.880757 23 C 4.714182 5.550039 6.279869 6.592317 6.141143 24 C 4.840195 5.566410 5.984531 6.173717 5.791144 25 C 6.109539 6.664848 6.893988 7.107818 6.868834 26 C 7.182766 7.726279 8.070700 8.393668 8.173356 27 C 8.396622 8.839384 9.050987 9.374811 9.242911 28 C 8.680151 9.026955 9.012457 9.246422 9.195749 29 C 7.827286 8.148784 7.986125 8.106248 8.067685 30 C 6.509918 6.927820 6.859819 6.954428 6.822104 31 C 10.050115 10.327396 10.230483 10.468824 10.483357 32 H 5.622823 6.283841 6.966077 6.519244 5.669879 33 H 5.549194 6.170636 6.048461 4.916348 3.884078 34 H 1.083152 2.109486 3.402625 3.823040 3.431725 35 H 3.301428 2.198119 1.088240 2.162088 3.333618 36 H 3.479336 4.380328 4.355264 3.684145 2.734960 37 H 5.531938 6.309146 7.129269 7.549068 7.143471 38 H 7.227403 7.843775 8.372928 8.759319 8.477834 39 H 9.258918 9.702834 9.987322 10.368773 10.237670 40 H 8.327835 8.563878 8.220976 8.259054 8.292506 41 H 5.960099 6.353707 6.134572 6.093938 5.961605 42 H 4.325988 5.273527 5.289393 4.269484 2.971702 43 H 4.677760 5.880357 6.294979 5.526808 4.207045 21 22 23 24 25 21 C 0.000000 22 C 1.477856 0.000000 23 C 3.891867 2.426448 0.000000 24 C 3.615337 2.217918 1.367904 0.000000 25 C 4.867372 3.588433 2.538524 1.474938 0.000000 26 C 6.099500 4.722194 3.019641 2.506484 1.401408 27 C 7.284959 5.974286 4.402537 3.777469 2.421684 28 C 7.452763 6.306733 5.205107 4.266816 2.791984 29 C 6.492716 5.519728 4.952769 3.764781 2.422021 30 C 5.131481 4.134186 3.772772 2.486454 1.401360 31 C 8.833580 7.727144 6.618377 5.704429 4.229607 32 H 6.322034 7.351550 9.078097 9.493024 10.924728 33 H 4.988010 6.439811 8.777859 8.582200 9.753184 34 H 2.967500 3.074072 4.276904 4.704746 6.060871 35 H 4.831202 5.222743 6.626719 6.242512 6.966417 36 H 1.085462 2.130082 4.488106 3.910611 4.942644 37 H 4.934515 3.485813 1.080262 2.212009 2.942586 38 H 6.293325 4.840058 2.719204 2.733674 2.162568 39 H 8.229165 6.868621 5.064291 4.653294 3.406075 40 H 6.956247 6.158517 5.896463 4.635351 3.406792 41 H 4.476861 3.737044 4.040571 2.677723 2.147659 42 H 2.745580 4.132416 6.467076 6.182550 7.322923 43 H 3.078808 4.097120 6.071509 6.103588 7.370826 26 27 28 29 30 26 C 0.000000 27 C 1.385303 0.000000 28 C 2.407550 1.400540 0.000000 29 C 2.790876 2.428624 1.399282 0.000000 30 C 2.416850 2.791270 2.407634 1.386317 0.000000 31 C 3.721121 2.455381 1.437623 2.455540 3.722143 32 H 11.943582 13.265850 13.652840 12.782664 11.406152 33 H 11.030564 12.151767 12.136375 10.996281 9.748995 34 H 6.987813 8.272133 8.727202 8.017009 6.683776 35 H 8.092298 8.957162 8.838691 7.830646 6.829258 36 H 6.261553 7.325814 7.309062 6.224190 4.934156 37 H 2.907772 4.240922 5.277952 5.308234 4.311678 38 H 1.084609 2.133113 3.386017 3.875394 3.404821 39 H 2.148762 1.084161 2.157153 3.409400 3.875403 40 H 3.875236 3.409534 2.155764 1.084387 2.150048 41 H 3.395020 3.874537 3.393653 2.147204 1.083335 42 H 8.579758 9.692785 9.717594 8.635767 7.370573 43 H 8.457383 9.669052 9.921845 9.022182 7.712955 31 32 33 34 35 31 C 0.000000 32 H 15.066948 0.000000 33 H 13.425750 4.172331 0.000000 34 H 10.126583 5.577414 6.115306 0.000000 35 H 9.972275 8.012520 7.037976 4.187366 0.000000 36 H 8.627935 6.881795 4.840053 3.980176 5.075766 37 H 6.619384 9.773053 9.757431 4.966373 7.417758 38 H 4.586388 11.791620 11.241421 6.871803 8.458965 39 H 2.673968 14.076851 13.129545 9.053559 9.877121 40 H 2.674106 13.261559 11.181182 8.636818 8.001581 41 H 4.599867 10.780998 8.869180 6.284169 6.142452 42 H 11.024393 5.198839 2.567804 4.803516 6.246577 43 H 11.280436 4.801289 3.533282 4.755965 7.293870 36 37 38 39 40 36 H 0.000000 37 H 5.561856 0.000000 38 H 6.610710 2.245837 0.000000 39 H 8.324740 4.692697 2.460010 0.000000 40 H 6.547379 6.330678 4.959723 4.302360 0.000000 41 H 4.132473 4.786207 4.296766 4.958685 2.482723 42 H 2.477261 7.475151 8.807772 10.658393 8.905032 43 H 3.229586 6.951900 8.485664 10.534351 9.464609 41 42 43 41 H 0.000000 42 H 6.558765 0.000000 43 H 7.094156 1.779662 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250415 0.0635953 0.0617384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0636074430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-121980.chk" B after Tr= 0.029475 -0.021297 0.014346 Rot= 0.999999 0.000492 -0.000246 -0.001370 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 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2666 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3290 2686. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22355742 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 0.000520350 -0.000484721 0.000141661 2 9 -0.000650648 -0.000373156 0.000035912 3 9 -0.000241119 -0.000756278 0.000766905 4 8 0.000811971 -0.000288357 -0.000840883 5 1 -0.000417607 0.000741714 0.000618062 6 7 0.000819462 0.000782883 -0.001591124 7 7 -0.001099979 -0.000176170 0.001950732 8 7 0.000254252 -0.001701962 -0.001786950 9 7 -0.000030742 0.000078103 0.000684216 10 7 -0.000065509 -0.000063009 0.000123803 11 6 0.000883243 0.001294205 0.001749243 12 6 -0.000927966 -0.000716924 0.000077708 13 6 -0.001147609 0.000533094 -0.000867478 14 6 0.000749439 -0.001093614 0.000358040 15 6 0.000034924 0.001955655 -0.001082389 16 6 -0.000089217 -0.000594739 -0.000070921 17 6 0.001028523 0.001000293 0.000366952 18 6 -0.000709218 -0.001399458 -0.000292747 19 6 0.000294215 0.002434144 0.000092844 20 6 0.000581334 -0.001948476 0.000132754 21 6 -0.000142227 -0.000657955 0.000725289 22 6 -0.000826245 -0.000304914 -0.000172610 23 6 -0.000255306 0.000389342 -0.000303633 24 6 0.000527086 0.000258635 -0.000147460 25 6 0.000088337 0.000388612 0.000063189 26 6 0.000088975 -0.000074328 -0.000325386 27 6 -0.000056935 0.000339640 0.000396624 28 6 -0.000000840 -0.000426702 -0.000275331 29 6 -0.000151448 0.000269241 0.000513403 30 6 -0.000047363 -0.000717185 -0.000379664 31 6 0.000073988 0.000266799 0.000009076 32 1 0.000067425 0.000138021 0.000116025 33 1 -0.000009597 -0.000034537 -0.000162391 34 1 -0.000025715 0.000127325 -0.000138258 35 1 0.000044566 0.000041787 -0.000119993 36 1 0.000020863 0.000008813 -0.000180193 37 1 0.000030869 -0.000008774 -0.000224685 38 1 0.000012284 0.000062344 0.000038168 39 1 0.000032248 0.000032905 -0.000044015 40 1 -0.000011420 -0.000094752 -0.000031625 41 1 0.000021443 0.000045619 -0.000019659 42 1 -0.000136913 0.000629087 -0.000040616 43 1 0.000057826 0.000097749 0.000137402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434144 RMS 0.000663783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829212 RMS 0.000451255 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= -1.63D-04 DEPred=-2.76D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3023D-01 Trust test= 5.90D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-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 0.02522 0.02550 0.02561 0.02634 Eigenvalues --- 0.02751 0.02880 0.04510 0.04579 0.05046 Eigenvalues --- 0.05693 0.09169 0.09205 0.11268 0.12638 Eigenvalues --- 0.14711 0.15684 0.15739 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17952 0.19777 0.20482 0.21248 Eigenvalues --- 0.22002 0.22361 0.22774 0.22931 0.23219 Eigenvalues --- 0.23481 0.23822 0.23841 0.24262 0.24536 Eigenvalues --- 0.24606 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29566 0.30390 0.30420 Eigenvalues --- 0.31346 0.32679 0.33334 0.34087 0.34507 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 0.36064 0.38047 Eigenvalues --- 0.39809 0.41839 0.42480 0.45327 0.45716 Eigenvalues --- 0.46446 0.46692 0.47862 0.48248 0.48987 Eigenvalues --- 0.49475 0.49702 0.52048 0.52243 0.54330 Eigenvalues --- 0.55135 0.55231 0.57176 0.58729 0.59963 Eigenvalues --- 0.62194 0.64478 1.29375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.79209712D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47294 0.52706 Iteration 1 RMS(Cart)= 0.02939221 RMS(Int)= 0.00023724 Iteration 2 RMS(Cart)= 0.00054780 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000720 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 3.23949 -0.00007 0.00084 -0.00166 -0.00082 3.23867 R3 2.53323 0.00071 -0.00244 0.00520 0.00276 2.53599 R4 2.55054 -0.00067 0.00171 -0.00389 -0.00219 2.54835 R5 1.84880 -0.00086 0.00358 -0.00754 -0.00397 1.84484 R6 2.60962 -0.00052 -0.00011 -0.00057 -0.00068 2.60894 R7 2.56111 0.00020 -0.00197 0.00383 0.00186 2.56296 R8 2.49801 -0.00053 -0.00360 0.00581 0.00221 2.50022 R9 2.55473 -0.00183 -0.00057 -0.00145 -0.00202 2.55271 R10 2.49544 0.00026 0.00069 -0.00091 -0.00023 2.49522 R11 2.53501 0.00001 0.00241 -0.00431 -0.00189 2.53311 R12 2.74904 -0.00033 -0.00142 0.00190 0.00048 2.74952 R13 2.45703 0.00033 -0.00106 0.00225 0.00118 2.45821 R14 2.60524 -0.00064 -0.00183 0.00232 0.00048 2.60572 R15 2.18831 0.00010 -0.00060 0.00112 0.00052 2.18883 R16 2.04186 -0.00019 0.00008 -0.00052 -0.00044 2.04142 R17 2.04163 -0.00008 0.00031 -0.00070 -0.00039 2.04124 R18 2.86702 -0.00089 -0.00050 -0.00120 -0.00169 2.86533 R19 2.05426 0.00050 0.00103 -0.00080 0.00023 2.05449 R20 2.06573 0.00002 0.00135 -0.00235 -0.00100 2.06474 R21 2.93599 -0.00042 -0.00342 0.00524 0.00181 2.93780 R22 2.78239 0.00039 0.00184 -0.00289 -0.00106 2.78133 R23 2.80746 -0.00023 0.00145 -0.00326 -0.00180 2.80566 R24 2.79069 -0.00161 0.00108 -0.00543 -0.00435 2.78634 R25 2.97235 0.00045 -0.00069 0.00276 0.00207 2.97442 R26 2.54353 -0.00010 -0.00007 0.00003 -0.00004 2.54348 R27 2.04686 -0.00013 0.00007 -0.00038 -0.00032 2.04654 R28 2.75423 -0.00028 0.00127 -0.00255 -0.00129 2.75295 R29 2.53478 0.00098 -0.00207 0.00501 0.00294 2.53772 R30 2.05648 -0.00005 0.00028 -0.00060 -0.00031 2.05616 R31 2.51016 0.00116 -0.00218 0.00520 0.00303 2.51319 R32 2.79274 0.00007 -0.00020 0.00050 0.00030 2.79304 R33 2.05123 -0.00005 0.00071 -0.00135 -0.00064 2.05058 R34 2.58496 0.00019 -0.00007 0.00036 0.00029 2.58525 R35 2.04140 -0.00011 0.00016 -0.00050 -0.00034 2.04106 R36 2.78723 0.00009 -0.00040 0.00089 0.00048 2.78771 R37 2.64828 -0.00002 -0.00117 0.00204 0.00087 2.64914 R38 2.64819 -0.00045 -0.00138 0.00173 0.00036 2.64854 R39 2.61784 0.00037 0.00045 -0.00025 0.00020 2.61804 R40 2.04961 -0.00007 0.00075 -0.00148 -0.00073 2.04889 R41 2.64664 -0.00027 -0.00101 0.00136 0.00035 2.64699 R42 2.04877 -0.00006 0.00043 -0.00089 -0.00046 2.04831 R43 2.64426 -0.00016 -0.00055 0.00073 0.00018 2.64444 R44 2.71671 0.00020 0.00129 -0.00193 -0.00064 2.71607 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 1.55504 -0.00040 -0.00263 0.00354 0.00090 1.55595 A2 1.87418 -0.00074 -0.00274 0.00156 -0.00118 1.87299 A3 1.79910 -0.00172 -0.00340 0.00122 -0.00217 1.79693 A4 1.79819 -0.00148 -0.00315 0.00094 -0.00221 1.79599 A5 1.91029 0.00100 -0.00101 0.00427 0.00326 1.91355 A6 2.09680 -0.00129 -0.00173 -0.00046 -0.00219 2.09461 A7 2.27609 0.00029 0.00273 -0.00382 -0.00110 2.27499 A8 1.95027 -0.00017 0.00013 -0.00075 -0.00062 1.94965 A9 1.99440 0.00172 0.00470 -0.00276 0.00194 1.99634 A10 2.16189 -0.00089 -0.00324 0.00283 -0.00041 2.16148 A11 2.12689 -0.00083 -0.00146 -0.00007 -0.00153 2.12537 A12 1.92276 0.00048 0.00285 -0.00367 -0.00081 1.92195 A13 2.21860 -0.00039 -0.00309 0.00411 0.00101 2.21962 A14 2.14179 -0.00009 0.00020 -0.00036 -0.00017 2.14161 A15 1.92724 -0.00076 0.00111 -0.00473 -0.00362 1.92362 A16 1.88720 0.00056 -0.00060 0.00505 0.00446 1.89166 A17 1.90284 -0.00006 -0.00132 -0.00039 -0.00172 1.90112 A18 1.96219 0.00014 -0.00187 0.00482 0.00295 1.96513 A19 1.87388 0.00013 0.00051 -0.00220 -0.00169 1.87218 A20 1.90988 -0.00002 0.00219 -0.00277 -0.00058 1.90931 A21 1.97976 -0.00003 -0.00267 0.00440 0.00168 1.98143 A22 2.00571 0.00092 0.00580 -0.00750 -0.00171 2.00400 A23 2.00009 0.00009 -0.00083 0.00212 0.00127 2.00137 A24 2.12775 -0.00125 -0.00356 -0.00342 -0.00698 2.12077 A25 2.09993 0.00021 0.00287 0.00188 0.00474 2.10467 A26 2.03758 0.00033 0.00095 -0.00026 0.00070 2.03828 A27 2.15055 -0.00083 -0.00393 0.00237 -0.00156 2.14898 A28 1.94047 0.00046 0.00088 -0.00004 0.00085 1.94132 A29 2.07448 0.00001 0.00234 -0.00104 0.00131 2.07579 A30 2.10797 -0.00038 -0.00166 0.00052 -0.00114 2.10683 A31 2.10377 -0.00050 -0.00068 -0.00052 -0.00121 2.10256 A32 2.08208 0.00034 0.00108 -0.00064 0.00044 2.08252 A33 2.09724 0.00016 -0.00041 0.00120 0.00079 2.09803 A34 2.11373 -0.00042 0.00019 -0.00181 -0.00162 2.11211 A35 2.07535 -0.00002 -0.00007 -0.00015 -0.00022 2.07513 A36 2.07751 0.00045 -0.00056 0.00269 0.00212 2.07963 A37 2.00071 0.00041 -0.00013 0.00233 0.00221 2.00292 A38 2.07166 -0.00015 -0.00075 0.00027 -0.00046 2.07120 A39 2.18863 -0.00027 -0.00098 0.00017 -0.00079 2.18784 A40 2.17884 -0.00154 0.00253 -0.00829 -0.00576 2.17308 A41 2.06808 -0.00146 -0.00192 -0.00040 -0.00233 2.06575 A42 2.13662 0.00062 0.00332 -0.00368 -0.00037 2.13625 A43 2.06632 0.00087 -0.00188 0.00606 0.00417 2.07049 A44 2.18158 0.00064 0.00024 0.00078 0.00102 2.18260 A45 2.03276 -0.00056 0.00221 -0.00401 -0.00180 2.03096 A46 2.13467 0.00097 0.00380 -0.00558 -0.00177 2.13290 A47 1.94215 -0.00087 -0.00149 0.00022 -0.00127 1.94088 A48 1.94574 -0.00001 -0.00233 0.00423 0.00189 1.94764 A49 1.99124 0.00033 0.00186 -0.00231 -0.00045 1.99078 A50 2.19260 0.00011 -0.00004 0.00034 0.00030 2.19290 A51 2.09931 -0.00044 -0.00184 0.00194 0.00011 2.09942 A52 1.93091 0.00033 0.00210 -0.00280 -0.00070 1.93020 A53 2.10297 -0.00036 -0.00006 -0.00121 -0.00127 2.10170 A54 2.24929 0.00003 -0.00204 0.00404 0.00199 2.25128 A55 1.99729 -0.00009 -0.00153 0.00229 0.00077 1.99806 A56 2.07887 -0.00012 -0.00101 0.00150 0.00049 2.07936 A57 2.20701 0.00022 0.00252 -0.00379 -0.00127 2.20574 A58 2.11578 0.00018 0.00220 -0.00338 -0.00117 2.11461 A59 2.08778 -0.00009 -0.00093 0.00141 0.00047 2.08825 A60 2.07962 -0.00009 -0.00127 0.00197 0.00070 2.08032 A61 2.10638 0.00004 0.00084 -0.00137 -0.00053 2.10585 A62 2.10064 0.00001 -0.00154 0.00279 0.00124 2.10188 A63 2.07613 -0.00004 0.00070 -0.00140 -0.00071 2.07542 A64 2.08713 -0.00000 0.00145 -0.00256 -0.00111 2.08603 A65 2.10242 0.00000 0.00136 -0.00241 -0.00105 2.10136 A66 2.09363 0.00000 -0.00281 0.00497 0.00216 2.09579 A67 2.09999 -0.00002 -0.00315 0.00554 0.00238 2.10237 A68 2.09072 0.00010 0.00124 -0.00192 -0.00068 2.09004 A69 2.09247 -0.00008 0.00191 -0.00361 -0.00170 2.09077 A70 2.08756 -0.00003 0.00232 -0.00421 -0.00189 2.08567 A71 2.09290 0.00003 -0.00292 0.00528 0.00237 2.09526 A72 2.10272 -0.00000 0.00059 -0.00107 -0.00048 2.10225 A73 2.10566 0.00010 -0.00019 0.00063 0.00044 2.10610 A74 2.07807 -0.00003 -0.00234 0.00409 0.00176 2.07983 A75 2.09946 -0.00008 0.00252 -0.00472 -0.00220 2.09726 A76 3.14445 -0.00024 -0.00208 -0.00720 -0.00928 3.13517 A77 3.14159 -0.00000 0.00003 -0.00009 -0.00006 3.14153 D1 0.00364 0.00032 0.00469 0.00420 0.00889 0.01253 D2 3.13686 0.00018 0.00298 0.00096 0.00395 3.14081 D3 -0.00560 -0.00030 -0.00453 -0.00388 -0.00842 -0.01402 D4 3.12986 -0.00012 -0.00301 0.00003 -0.00299 3.12687 D5 -0.87374 0.00021 0.00345 -0.00668 -0.00323 -0.87696 D6 1.68810 -0.00078 0.00148 -0.01765 -0.01617 1.67193 D7 2.90559 -0.00023 0.00318 -0.01875 -0.01556 2.89002 D8 -0.00709 -0.00000 -0.00055 0.00131 0.00075 -0.00633 D9 3.13633 -0.00008 -0.00135 -0.00051 -0.00186 3.13448 D10 0.00270 0.00017 0.00296 0.00003 0.00299 0.00569 D11 -3.13089 -0.00004 0.00628 -0.01203 -0.00574 -3.13663 D12 -0.00617 0.00027 0.00377 0.00193 0.00572 -0.00045 D13 3.13137 0.00015 0.00198 0.00034 0.00233 3.13370 D14 0.00831 -0.00016 -0.00199 -0.00205 -0.00402 0.00428 D15 -3.13507 -0.00008 -0.00121 -0.00026 -0.00147 -3.13655 D16 0.00220 -0.00028 -0.00443 -0.00128 -0.00571 -0.00350 D17 3.13621 -0.00009 -0.00761 0.01017 0.00257 3.13878 D18 -3.13478 -0.00015 -0.00237 0.00051 -0.00185 -3.13663 D19 -0.00077 0.00005 -0.00555 0.01197 0.00643 0.00565 D20 -0.86191 0.00032 -0.00612 0.02445 0.01832 -0.84358 D21 -3.01534 0.00025 -0.00410 0.01813 0.01403 -3.00132 D22 1.19283 -0.00001 -0.00564 0.01877 0.01313 1.20596 D23 2.27466 0.00018 -0.00836 0.02250 0.01414 2.28880 D24 0.12122 0.00011 -0.00634 0.01618 0.00984 0.13106 D25 -1.95379 -0.00015 -0.00788 0.01682 0.00895 -1.94484 D26 -0.00059 -0.00024 -0.00345 -0.00324 -0.00668 -0.00727 D27 -3.13430 -0.00012 -0.00185 -0.00019 -0.00203 -3.13633 D28 -0.00394 0.00000 -0.00019 0.00013 -0.00006 -0.00401 D29 -3.14099 0.00009 0.00164 0.00133 0.00298 -3.13802 D30 1.21128 -0.00079 -0.01294 -0.03051 -0.04346 1.16782 D31 -1.30510 -0.00057 -0.01434 -0.01744 -0.03179 -1.33688 D32 -2.60814 -0.00038 -0.01431 -0.01750 -0.03180 -2.63994 D33 -2.96261 -0.00051 -0.01420 -0.02411 -0.03831 -3.00092 D34 0.80420 -0.00029 -0.01560 -0.01103 -0.02664 0.77756 D35 -0.49885 -0.00010 -0.01557 -0.01109 -0.02665 -0.52550 D36 -0.86119 -0.00036 -0.01228 -0.02608 -0.03837 -0.89956 D37 2.90562 -0.00014 -0.01368 -0.01301 -0.02669 2.87893 D38 1.60257 0.00005 -0.01365 -0.01306 -0.02670 1.57587 D39 -0.03874 -0.00009 -0.00613 0.00765 0.00150 -0.03724 D40 -2.55985 -0.00021 -0.00279 0.00399 0.00119 -2.55866 D41 2.46915 -0.00064 -0.00756 -0.00170 -0.00924 2.45991 D42 -0.05195 -0.00076 -0.00422 -0.00535 -0.00956 -0.06151 D43 0.07986 -0.00028 -0.00330 0.00330 0.00001 0.07987 D44 2.66280 -0.00018 -0.00371 0.00654 0.00284 2.66563 D45 -2.37655 -0.00066 -0.00127 -0.01067 -0.01194 -2.38849 D46 0.20639 -0.00055 -0.00168 -0.00743 -0.00912 0.19727 D47 -2.90163 0.00032 0.00392 -0.00110 0.00281 -2.89882 D48 0.25469 0.00025 0.00461 -0.00413 0.00048 0.25517 D49 -0.30883 -0.00002 -0.00074 0.00298 0.00225 -0.30658 D50 2.84748 -0.00008 -0.00004 -0.00004 -0.00008 2.84741 D51 2.25951 0.00002 0.00117 0.00230 0.00347 2.26299 D52 -0.86736 -0.00004 0.00187 -0.00073 0.00114 -0.86621 D53 0.11551 -0.00007 -0.00076 -0.00900 -0.00976 0.10576 D54 3.09424 0.00021 -0.00354 0.00380 0.00026 3.09450 D55 -2.43550 -0.00018 0.00227 -0.01235 -0.01007 -2.44557 D56 0.54323 0.00010 -0.00050 0.00045 -0.00005 0.54318 D57 1.29191 -0.00038 -0.00118 -0.01107 -0.01225 1.27966 D58 -2.01255 -0.00010 -0.00396 0.00173 -0.00223 -2.01478 D59 -0.18922 0.00013 0.00208 -0.00435 -0.00227 -0.19150 D60 -2.55130 0.00013 0.00339 -0.00508 -0.00170 -2.55299 D61 2.32301 0.00047 0.00518 -0.00535 -0.00016 2.32284 D62 -0.03906 0.00047 0.00650 -0.00609 0.00041 -0.03866 D63 3.13406 0.00005 0.00365 -0.00474 -0.00109 3.13297 D64 -0.20440 0.00012 0.00105 -0.00050 0.00055 -0.20386 D65 -0.02239 0.00012 0.00296 -0.00170 0.00126 -0.02113 D66 2.92234 0.00019 0.00036 0.00254 0.00290 2.92523 D67 -2.81332 -0.00015 -0.00292 -0.00001 -0.00293 -2.81625 D68 0.54080 -0.00006 0.00566 -0.01308 -0.00742 0.53338 D69 0.52077 -0.00017 -0.00041 -0.00395 -0.00437 0.51640 D70 -2.40829 -0.00008 0.00817 -0.01702 -0.00886 -2.41715 D71 -0.28787 0.00017 -0.00080 0.00723 0.00643 -0.28144 D72 2.62474 0.00010 -0.01000 0.02135 0.01134 2.63608 D73 2.71705 0.00008 -0.00215 0.00849 0.00635 2.72340 D74 -0.25491 -0.00001 0.00130 -0.00521 -0.00392 -0.25883 D75 -0.15650 0.00002 0.00081 0.00899 0.00981 -0.14669 D76 2.97624 -0.00012 -0.00097 0.00555 0.00458 2.98082 D77 1.15950 0.00040 0.00099 0.00892 0.00990 1.16940 D78 -1.99094 0.00027 -0.00080 0.00547 0.00468 -1.98627 D79 -2.76301 0.00008 0.00000 0.00809 0.00810 -2.75491 D80 0.36973 -0.00006 -0.00178 0.00465 0.00287 0.37260 D81 0.00663 0.00023 0.00372 0.00302 0.00673 0.01335 D82 -3.13990 0.00014 0.00171 0.00173 0.00344 -3.13646 D83 -3.12818 0.00004 0.00202 -0.00129 0.00072 -3.12746 D84 0.00847 -0.00006 0.00001 -0.00258 -0.00257 0.00591 D85 -3.01365 -0.00006 -0.00069 -0.00159 -0.00228 -3.01592 D86 0.12859 -0.00005 -0.00062 -0.00137 -0.00199 0.12661 D87 0.13309 0.00004 0.00140 -0.00025 0.00115 0.13424 D88 -3.00786 0.00005 0.00148 -0.00003 0.00144 -3.00642 D89 -3.13380 0.00001 -0.00029 0.00083 0.00054 -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 -3.12548 0.00000 0.00043 -0.00073 -0.00030 -3.12578 D93 3.13548 -0.00001 0.00004 -0.00056 -0.00052 3.13496 D94 -0.00500 -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 -3.14135 D99 3.12898 0.00000 -0.00060 0.00108 0.00048 3.12946 D100 -0.00820 0.00000 -0.00020 0.00036 0.00016 -0.00804 D101 -0.00133 0.00000 0.00022 -0.00036 -0.00014 -0.00147 D102 -3.14018 -0.00000 -0.00001 -0.00012 -0.00013 -3.14031 D103 3.13588 0.00000 -0.00017 0.00035 0.00018 3.13605 D104 -0.00297 -0.00000 -0.00040 0.00058 0.00018 -0.00279 D105 0.00297 -0.00001 -0.00047 0.00062 0.00016 0.00312 D106 -3.14015 -0.00000 -0.00025 0.00042 0.00017 -3.13997 D107 -3.14137 -0.00000 -0.00024 0.00039 0.00015 -3.14122 D108 -0.00130 0.00000 -0.00002 0.00019 0.00017 -0.00113 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 -0.00001 0.00015 -0.00044 -0.00028 0.00059 Item Value Threshold Converged? Maximum Force 0.001829 0.000002 NO RMS Force 0.000451 0.000001 NO Maximum Displacement 0.174003 0.000006 NO RMS Displacement 0.029266 0.000004 NO Predicted change in Energy=-1.415198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584118 5.349030 7.259721 2 9 0 -1.133223 7.957458 3.829717 3 9 0 3.857565 9.642022 3.817190 4 8 0 3.102065 5.657396 4.892371 5 1 0 3.274311 5.408235 3.964306 6 7 0 5.306603 7.353040 0.957616 7 7 0 4.416924 5.986393 2.507529 8 7 0 4.974426 7.066666 3.096566 9 7 0 2.040140 7.563914 8.472862 10 7 0 -0.339366 9.344234 15.488238 11 6 0 4.637910 6.203541 1.223980 12 6 0 5.496967 7.870949 2.160122 13 6 0 4.930690 7.210146 4.543796 14 6 0 3.524049 6.962112 5.052629 15 6 0 2.406140 8.032332 4.905192 16 6 0 1.047714 7.538521 4.565870 17 6 0 0.095317 8.393207 4.148687 18 6 0 0.322893 9.826490 4.275844 19 6 0 1.610852 10.199949 4.204555 20 6 0 2.643666 9.373013 4.339315 21 6 0 3.046012 7.615814 6.281614 22 6 0 2.263065 6.953510 7.345977 23 6 0 0.956406 5.557318 8.840799 24 6 0 1.300730 6.784681 9.337386 25 6 0 0.949048 7.321146 10.665814 26 6 0 0.330473 6.516197 11.632586 27 6 0 -0.004195 7.033473 12.873465 28 6 0 0.283969 8.373256 13.163257 29 6 0 0.906869 9.186999 12.210327 30 6 0 1.235244 8.658715 10.971328 31 6 0 -0.059641 8.914582 14.449602 32 1 0 4.305035 5.511309 0.464375 33 1 0 5.994106 8.799538 2.399616 34 1 0 0.826047 6.483429 4.668342 35 1 0 -0.498195 10.457895 4.609079 36 1 0 3.670656 8.408672 6.679969 37 1 0 0.376964 4.773909 9.306733 38 1 0 0.113243 5.474873 11.422830 39 1 0 -0.482171 6.407268 13.617965 40 1 0 1.128207 10.222651 12.442175 41 1 0 1.716829 9.279132 10.225446 42 1 0 5.299670 8.199790 4.801553 43 1 0 5.576871 6.453195 4.994655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094385 0.000000 3 F 5.953936 5.267435 0.000000 4 O 2.829063 4.935299 4.195716 0.000000 5 H 3.704054 5.093427 4.276304 0.976245 0.000000 6 N 7.588773 7.077121 3.939075 4.818453 4.117361 7 N 5.569053 6.036341 3.923228 2.743094 1.939596 8 N 5.637049 6.215657 2.898126 2.952404 2.528587 9 N 2.566199 5.637721 5.412657 4.193138 5.147544 10 N 9.347189 11.767517 12.406300 11.734932 12.702431 11 C 6.818064 6.570545 4.376851 4.014248 3.162483 12 C 6.904808 6.837723 2.927492 4.254475 3.776273 13 C 4.694629 6.151375 2.755644 2.424130 2.515211 14 C 3.352106 4.916951 2.969758 1.380592 1.913465 15 C 3.663282 3.699910 2.425177 2.474832 2.919738 16 C 3.512610 2.339640 3.588941 2.804566 3.139702 17 C 4.600225 1.341987 3.977931 4.132585 4.364637 18 C 5.526468 2.410929 3.569075 5.048290 5.322489 19 C 5.732901 3.563595 2.347138 4.830278 5.077926 20 C 5.083684 4.065510 1.348529 3.784416 4.032097 21 C 2.869170 4.857419 3.292039 2.401778 3.208651 22 C 1.744352 4.990668 4.714114 2.898968 3.853076 23 C 1.713831 5.936174 7.094941 4.494881 5.401398 24 C 2.541278 6.134651 6.721188 4.926838 5.887241 25 C 3.986731 7.174466 7.794202 6.382491 7.346855 26 C 4.696366 8.068729 9.126422 7.338239 8.288322 27 C 6.072414 9.160667 10.184981 8.674117 9.631361 28 C 6.759295 9.449671 10.086096 9.150143 10.117025 29 C 6.300569 8.712540 8.908333 8.416024 9.374470 30 C 4.985154 7.556719 7.682783 7.031832 7.988853 31 C 8.192039 10.716838 11.354377 10.580469 11.547776 32 H 7.321642 6.847176 5.338949 4.590819 3.650004 33 H 7.414487 7.317999 2.698908 4.944774 4.620225 34 H 2.928613 2.591292 4.459963 2.431619 2.765086 35 H 6.120656 2.694968 4.501709 6.007238 6.336134 36 H 3.748488 5.603997 3.122754 3.329913 4.066268 37 H 2.445045 6.512554 8.120849 5.262444 6.110525 38 H 4.417102 8.085312 9.446208 7.184238 8.101011 39 H 6.768803 9.931604 11.196077 9.462825 10.406842 40 H 7.128665 9.188014 9.065148 9.040863 9.982917 41 H 4.925326 7.125655 6.766106 6.593750 7.524059 42 H 5.289116 6.510399 2.264657 3.361768 3.549062 43 H 4.721417 6.974614 3.809338 2.601620 2.730448 6 7 8 9 10 6 N 0.000000 7 N 2.249774 0.000000 8 N 2.183451 1.350838 0.000000 9 N 8.197144 6.612328 6.145067 0.000000 10 N 15.715623 14.226602 13.673962 7.618864 0.000000 11 C 1.356263 1.320411 2.089211 7.819547 15.430693 12 C 1.323060 2.199713 1.340466 7.203792 14.624364 13 C 3.608659 2.430620 1.454983 4.890602 12.333233 14 C 4.483242 2.868238 2.437357 3.776525 11.379913 15 C 4.945451 3.738705 3.286295 3.616855 11.011801 16 C 5.584983 4.242340 4.219072 4.031146 11.157182 17 C 6.198579 5.211760 5.164530 4.813372 11.387661 18 C 6.478113 5.885098 5.535710 5.067854 11.242284 19 C 5.683844 5.339288 4.728503 5.035018 11.482904 20 C 4.754725 4.238995 3.506580 4.552284 11.541135 21 C 5.790015 4.333375 3.763626 2.411647 9.960429 22 C 7.087588 5.383773 5.042002 1.300830 8.876070 23 C 9.181144 7.229772 7.170693 2.310040 7.759395 24 C 9.305406 7.549495 7.247302 1.378888 6.861065 25 C 10.641354 8.964672 8.576826 2.461393 5.385970 26 C 11.807504 10.012315 9.733086 3.742262 4.828305 27 C 13.049680 11.317920 10.971578 4.881186 3.505566 28 C 13.238027 11.675743 11.182389 5.073359 2.595550 29 C 12.220661 10.803178 10.203013 4.229344 3.510346 30 C 10.888305 9.428695 8.861602 2.844078 4.832371 31 C 14.603721 13.085376 12.555798 6.477253 1.158279 32 H 2.153694 2.100642 3.129799 8.571977 16.185741 33 H 2.155083 3.226908 2.127988 7.351526 14.550656 34 H 5.882269 4.220255 4.474337 4.137130 11.252225 35 H 7.527881 6.969164 6.613450 5.454089 10.937164 36 H 6.044502 4.881968 4.042472 2.566450 9.723228 37 H 10.032996 8.001286 8.059750 3.353449 7.720881 38 H 11.832971 9.912917 9.771979 4.096259 5.630662 39 H 13.953094 12.149900 11.870514 5.845680 3.484836 40 H 12.553436 11.289763 10.587448 4.863739 3.493406 41 H 10.123684 8.814698 8.144193 2.473470 5.650589 42 H 3.936100 3.307706 2.072857 4.950493 12.137286 43 H 4.144931 2.783735 2.083754 5.083315 12.388513 11 12 13 14 15 11 C 0.000000 12 C 2.096328 0.000000 13 C 3.481401 2.537564 0.000000 14 C 4.058900 3.617318 1.516269 0.000000 15 C 4.677242 4.136988 2.679543 1.554616 0.000000 16 C 5.083297 5.068924 3.896899 2.588709 1.484691 17 C 5.829554 5.779703 4.993653 3.823787 2.458136 18 C 6.407729 5.922116 5.305548 4.365255 2.820460 19 C 5.832511 4.970497 4.480550 3.855274 2.412869 20 C 4.871126 3.891838 3.154407 2.663894 1.474469 21 C 5.487105 4.801976 2.595494 1.471819 1.573996 22 C 6.609175 6.180042 3.877410 2.617174 2.672407 23 C 8.484516 8.402442 6.082024 4.787115 4.869952 24 C 8.792147 8.384599 6.027946 4.830504 4.735283 25 C 10.198282 9.660882 7.303759 6.186063 5.984452 26 C 11.269021 10.874539 8.479063 7.327592 7.201728 27 C 12.567753 12.072277 9.683371 8.580156 8.384557 28 C 12.892276 12.185920 9.861031 8.847131 8.533198 29 C 11.980046 11.126887 8.881147 7.939294 7.546261 30 C 10.612107 9.819379 7.554326 6.568720 6.209779 31 C 14.294538 13.527616 11.222010 10.244905 9.897182 32 H 1.080273 3.140726 4.463089 4.875125 5.448138 33 H 3.156040 1.080177 2.873070 4.063963 4.442975 34 H 5.145120 5.480317 4.170338 2.766952 2.225284 35 H 7.479171 6.973640 6.326526 5.347493 3.795550 36 H 5.963723 4.904444 2.754521 2.182262 2.211440 37 H 9.248265 9.320952 7.025471 5.726236 5.840243 38 H 11.181239 10.978316 8.575551 7.377326 7.367332 39 H 13.411473 13.006715 10.596425 9.472203 9.321780 40 H 12.422526 11.416531 9.269221 8.424759 7.952152 41 H 9.950797 9.017864 6.847682 5.949173 5.507700 42 H 4.149936 2.669124 1.087189 2.178925 2.900224 43 H 3.893837 3.170329 1.092611 2.115759 3.543334 16 17 18 19 20 16 C 0.000000 17 C 1.345953 0.000000 18 C 2.417495 1.456797 0.000000 19 C 2.744243 2.358873 1.342904 0.000000 20 C 2.442079 2.736867 2.365514 1.329921 0.000000 21 C 2.634947 3.722945 4.040492 3.612701 2.649935 22 C 3.090034 4.122441 4.630766 4.564349 3.877998 23 C 4.712592 5.549744 6.282196 6.593715 6.137567 24 C 4.837318 5.564438 5.985647 6.173020 5.786505 25 C 6.104613 6.659663 6.892063 7.104460 6.863415 26 C 7.176214 7.719275 8.067202 8.389579 8.167255 27 C 8.389143 8.830658 9.045829 9.369362 9.236684 28 C 8.671513 9.016566 9.005527 9.238818 9.188560 29 C 7.821447 8.141176 7.981603 8.100249 8.062499 30 C 6.505374 6.922309 6.857521 6.950230 6.817439 31 C 10.040316 10.315265 10.221706 10.459622 10.475492 32 H 5.616226 6.292950 7.000395 6.575022 5.717347 33 H 5.545234 6.166042 6.061149 4.942862 3.913663 34 H 1.082985 2.109801 3.403421 3.826687 3.429532 35 H 3.303702 2.197079 1.088074 2.162927 3.334822 36 H 3.479425 4.380716 4.358617 3.684988 2.731908 37 H 5.528903 6.307463 7.130312 7.549610 7.138973 38 H 7.221480 7.837739 8.370181 8.756293 8.471996 39 H 9.249903 9.692506 9.980703 10.362309 10.230340 40 H 8.321491 8.555447 8.215500 8.251778 8.287029 41 H 5.958879 6.351469 6.135179 6.091819 5.959394 42 H 4.309518 5.248707 5.262208 4.238446 2.940148 43 H 4.677077 5.875946 6.284910 5.512870 4.190286 21 22 23 24 25 21 C 0.000000 22 C 1.478013 0.000000 23 C 3.892723 2.427180 0.000000 24 C 3.615872 2.218175 1.368057 0.000000 25 C 4.868808 3.589305 2.538075 1.475194 0.000000 26 C 6.100509 4.722411 3.017501 2.506277 1.401866 27 C 7.286658 5.974946 4.400475 3.777378 2.421808 28 C 7.453832 6.306603 5.202434 4.265520 2.790428 29 C 6.495705 5.521742 4.952853 3.765640 2.422541 30 C 5.134193 4.136098 3.773006 2.487179 1.401548 31 C 8.834473 7.726724 6.615304 5.702793 4.227712 32 H 6.313030 7.321614 9.021081 9.453975 10.890707 33 H 5.016211 6.464904 8.796548 8.615108 9.796340 34 H 2.968701 3.075017 4.275988 4.702770 6.056944 35 H 4.841095 5.234108 6.636187 6.251841 6.972642 36 H 1.085122 2.131285 4.490720 3.913535 4.947406 37 H 4.934733 3.486058 1.080082 2.213027 2.943263 38 H 6.294193 4.840334 2.717463 2.734008 2.163416 39 H 8.229867 6.868227 5.060952 4.652369 3.405695 40 H 6.958886 6.160067 5.896165 4.635636 3.406800 41 H 4.481870 3.741421 4.043191 2.680312 2.148748 42 H 2.758728 4.153105 6.493236 6.210300 7.354555 43 H 3.068093 4.093940 6.078168 6.103653 7.371033 26 27 28 29 30 26 C 0.000000 27 C 1.385409 0.000000 28 C 2.407029 1.400728 0.000000 29 C 2.792705 2.430528 1.399377 0.000000 30 C 2.417904 2.792086 2.406442 1.386374 0.000000 31 C 3.720218 2.454762 1.437284 2.454121 3.720294 32 H 11.896885 13.223916 13.624291 12.768148 11.389725 33 H 11.069694 12.198365 12.191938 11.058036 9.805144 34 H 6.981931 8.265343 8.719454 8.012326 6.680341 35 H 8.096500 8.959396 8.839200 7.833795 6.835208 36 H 6.266315 7.331787 7.314638 6.231306 4.940599 37 H 2.906427 4.239397 5.276052 5.309145 4.312684 38 H 1.084224 2.132455 3.385094 3.876838 3.405817 39 H 2.148019 1.083916 2.158435 3.411420 3.875980 40 H 3.876805 3.411628 2.157071 1.084122 2.149592 41 H 3.396444 3.875166 3.391818 2.145758 1.083135 42 H 8.613386 9.728671 9.752201 8.669556 7.402452 43 H 8.461134 9.672676 9.921064 9.019342 7.709388 31 32 33 34 35 31 C 0.000000 32 H 15.040586 0.000000 33 H 13.485669 4.172597 0.000000 34 H 10.117708 5.542716 6.100845 0.000000 35 H 9.970458 8.044769 7.055626 4.189691 0.000000 36 H 8.633555 6.886999 4.885962 3.980578 5.085983 37 H 6.617016 9.703649 9.770683 4.963750 7.425736 38 H 4.585067 11.732868 11.271928 6.866468 8.463543 39 H 2.675215 14.026297 13.172566 9.045054 9.877644 40 H 2.674283 13.257325 11.249677 8.631661 8.003619 41 H 4.596982 10.778395 8.931334 6.284175 6.151373 42 H 11.059746 5.198878 2.571234 4.793426 6.225056 43 H 11.279394 4.798765 3.523299 4.762113 7.286475 36 37 38 39 40 36 H 0.000000 37 H 5.564154 0.000000 38 H 6.614915 2.244719 0.000000 39 H 8.329909 4.689637 2.458149 0.000000 40 H 6.554204 6.331205 4.960908 4.304991 0.000000 41 H 4.140718 4.789186 4.298558 4.959072 2.480039 42 H 2.495148 7.501089 8.841126 10.694482 8.937124 43 H 3.209023 6.960823 8.492926 10.539240 9.458593 41 42 43 41 H 0.000000 42 H 6.589411 0.000000 43 H 7.088513 1.778967 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254481 0.0636614 0.0616888 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0201197512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-121980.chk" B after Tr= -0.007418 0.012245 -0.007437 Rot= 1.000000 -0.000336 0.000222 0.000562 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 3.22D-15 for 3231. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2416 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3231. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1190 248. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22358609 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035403 -0.000198006 -0.000715476 2 9 0.000216958 0.000018683 0.000240697 3 9 0.000348376 -0.000151403 -0.000453671 4 8 -0.000099180 0.000891657 0.003264271 5 1 0.000562117 -0.000520117 -0.001748084 6 7 0.000050518 -0.000147350 -0.000286050 7 7 0.000436660 0.000284961 -0.000417144 8 7 -0.000572868 0.000015877 0.000853386 9 7 -0.000447763 -0.000264078 0.000186842 10 7 0.000231137 0.000033732 -0.000561628 11 6 0.000807404 0.001897791 0.000175941 12 6 -0.000507458 -0.001409520 -0.001061508 13 6 -0.000161651 -0.000701628 0.000365260 14 6 -0.000738573 -0.001091154 -0.000265387 15 6 -0.000586089 0.001536897 -0.000684367 16 6 0.000012480 -0.000462169 0.000048555 17 6 -0.000111749 0.000661821 -0.000048712 18 6 0.000159844 -0.001439400 -0.000413375 19 6 0.000102482 0.001711606 -0.000015107 20 6 -0.000416304 -0.000987301 0.000625117 21 6 0.000304306 -0.000682872 0.000322899 22 6 -0.000209939 -0.000471231 0.000649861 23 6 0.000632682 0.000397054 -0.000240742 24 6 0.000179612 0.000594448 -0.000097109 25 6 0.000057863 0.000244851 0.000009479 26 6 0.000247567 0.000614704 -0.000259246 27 6 0.000214585 0.000571374 -0.000182575 28 6 0.000096058 0.000170788 -0.000017280 29 6 -0.000280507 -0.000692391 0.000154136 30 6 -0.000081131 -0.000720442 -0.000299185 31 6 -0.000499977 -0.000129745 0.001159723 32 1 0.000048714 0.000094044 -0.000108381 33 1 -0.000060485 0.000195414 -0.000161494 34 1 -0.000107155 0.000037987 0.000010126 35 1 -0.000012810 0.000104285 0.000024836 36 1 -0.000006315 0.000301397 0.000064154 37 1 -0.000002892 -0.000022489 -0.000027674 38 1 0.000034722 -0.000161669 -0.000124863 39 1 -0.000025991 0.000128470 0.000205469 40 1 -0.000062464 0.000012375 0.000168454 41 1 0.000098226 -0.000076947 -0.000303139 42 1 -0.000257073 0.000080727 -0.000189049 43 1 0.000441467 -0.000271031 0.000152039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264271 RMS 0.000598046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395635 RMS 0.000475026 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= -2.87D-05 DEPred=-1.42D-04 R= 2.03D-01 Trust test= 2.03D-01 RLast= 1.17D-01 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00753 0.00996 0.01053 0.01103 0.01205 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 0.02567 0.02681 Eigenvalues --- 0.02771 0.03001 0.04494 0.05002 0.05298 Eigenvalues --- 0.06178 0.09157 0.09235 0.10997 0.12392 Eigenvalues --- 0.12902 0.15700 0.15874 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16169 0.17948 0.18554 0.20494 0.20923 Eigenvalues --- 0.22019 0.22619 0.22757 0.23036 0.23187 Eigenvalues --- 0.23487 0.23804 0.24110 0.24458 0.24554 Eigenvalues --- 0.24632 0.24940 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28933 0.30161 0.30392 0.31156 Eigenvalues --- 0.31456 0.32676 0.33468 0.34159 0.34566 Eigenvalues --- 0.34903 0.34983 0.35050 0.35224 0.35299 Eigenvalues --- 0.35392 0.35435 0.35450 0.35493 0.35627 Eigenvalues --- 0.35828 0.35936 0.35959 0.35976 0.38270 Eigenvalues --- 0.39972 0.41880 0.42498 0.45654 0.46093 Eigenvalues --- 0.46642 0.47127 0.47861 0.48381 0.48801 Eigenvalues --- 0.49499 0.50337 0.52110 0.53211 0.54172 Eigenvalues --- 0.55186 0.55931 0.57185 0.58652 0.61350 Eigenvalues --- 0.63994 0.64566 1.29528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.09825853D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71860 0.59834 -0.31695 Iteration 1 RMS(Cart)= 0.02094467 RMS(Int)= 0.00011080 Iteration 2 RMS(Cart)= 0.00023398 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000498 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 3.29605 R2 3.23867 0.00014 -0.00028 0.00033 0.00005 3.23872 R3 2.53599 -0.00026 0.00069 -0.00043 0.00026 2.53624 R4 2.54835 0.00046 -0.00041 0.00035 -0.00006 2.54829 R5 1.84484 0.00189 -0.00103 0.00166 0.00063 1.84546 R6 2.60894 -0.00067 0.00026 -0.00085 -0.00059 2.60835 R7 2.56296 -0.00138 0.00066 -0.00128 -0.00062 2.56234 R8 2.50022 -0.00086 0.00155 -0.00182 -0.00028 2.49994 R9 2.55271 -0.00056 0.00091 -0.00165 -0.00074 2.55197 R10 2.49522 0.00064 -0.00035 0.00070 0.00035 2.49556 R11 2.53311 0.00070 -0.00092 0.00112 0.00020 2.53331 R12 2.74952 0.00091 0.00072 0.00007 0.00078 2.75030 R13 2.45821 -0.00025 0.00031 -0.00026 0.00004 2.45825 R14 2.60572 -0.00103 0.00097 -0.00169 -0.00072 2.60500 R15 2.18883 -0.00055 0.00021 -0.00029 -0.00007 2.18876 R16 2.04142 0.00000 0.00007 -0.00016 -0.00008 2.04134 R17 2.04124 0.00010 -0.00008 0.00011 0.00003 2.04127 R18 2.86533 0.00044 0.00077 -0.00070 0.00007 2.86541 R19 2.05449 -0.00006 -0.00069 0.00075 0.00007 2.05455 R20 2.06474 0.00051 -0.00053 0.00090 0.00037 2.06511 R21 2.93780 0.00024 0.00155 -0.00065 0.00091 2.93871 R22 2.78133 -0.00015 -0.00081 0.00046 -0.00034 2.78099 R23 2.80566 -0.00009 -0.00037 -0.00004 -0.00041 2.80525 R24 2.78634 -0.00027 0.00058 -0.00166 -0.00109 2.78525 R25 2.97442 0.00075 -0.00017 0.00112 0.00094 2.97536 R26 2.54348 -0.00004 0.00005 -0.00010 -0.00005 2.54344 R27 2.04654 -0.00001 0.00005 -0.00012 -0.00007 2.04647 R28 2.75295 -0.00046 -0.00040 -0.00014 -0.00053 2.75242 R29 2.53772 0.00025 0.00042 0.00020 0.00062 2.53834 R30 2.05616 0.00008 -0.00008 0.00011 0.00003 2.05619 R31 2.51319 0.00048 0.00046 0.00027 0.00073 2.51392 R32 2.79304 -0.00031 0.00004 -0.00028 -0.00024 2.79280 R33 2.05058 0.00024 -0.00024 0.00038 0.00014 2.05072 R34 2.58525 0.00011 -0.00004 0.00016 0.00012 2.58537 R35 2.04106 0.00001 -0.00000 -0.00005 -0.00005 2.04100 R36 2.78771 -0.00005 0.00011 -0.00008 0.00003 2.78774 R37 2.64914 -0.00042 0.00046 -0.00067 -0.00021 2.64893 R38 2.64854 -0.00081 0.00073 -0.00133 -0.00060 2.64794 R39 2.61804 0.00038 -0.00033 0.00066 0.00033 2.61837 R40 2.04889 0.00017 -0.00025 0.00031 0.00006 2.04894 R41 2.64699 -0.00056 0.00051 -0.00090 -0.00039 2.64660 R42 2.04831 0.00008 -0.00013 0.00013 0.00000 2.04831 R43 2.64444 -0.00028 0.00028 -0.00047 -0.00019 2.64425 R44 2.71607 0.00056 -0.00059 0.00101 0.00042 2.71649 R45 2.61987 0.00056 -0.00043 0.00089 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 2.04698 A1 1.55595 -0.00079 0.00133 -0.00226 -0.00092 1.55503 A2 1.87299 -0.00008 0.00198 -0.00258 -0.00059 1.87240 A3 1.79693 -0.00087 0.00266 -0.00481 -0.00216 1.79477 A4 1.79599 -0.00012 0.00251 -0.00324 -0.00073 1.79526 A5 1.91355 -0.00111 -0.00031 -0.00043 -0.00073 1.91282 A6 2.09461 0.00240 0.00166 0.00082 0.00248 2.09709 A7 2.27499 -0.00129 -0.00133 -0.00042 -0.00175 2.27324 A8 1.94965 -0.00008 0.00010 -0.00044 -0.00033 1.94931 A9 1.99634 0.00084 -0.00337 0.00521 0.00184 1.99817 A10 2.16148 -0.00057 0.00207 -0.00324 -0.00117 2.16031 A11 2.12537 -0.00027 0.00131 -0.00197 -0.00066 2.12470 A12 1.92195 0.00125 -0.00149 0.00326 0.00177 1.92373 A13 2.21962 -0.00081 0.00157 -0.00281 -0.00124 2.21837 A14 2.14161 -0.00044 -0.00007 -0.00045 -0.00053 2.14109 A15 1.92362 0.00237 0.00035 0.00258 0.00292 1.92654 A16 1.89166 -0.00148 -0.00089 -0.00327 -0.00416 1.88750 A17 1.90112 -0.00003 0.00128 0.00144 0.00271 1.90383 A18 1.96513 -0.00091 0.00030 -0.00320 -0.00290 1.96223 A19 1.87218 -0.00028 0.00017 0.00159 0.00175 1.87394 A20 1.90931 0.00036 -0.00116 0.00107 -0.00008 1.90922 A21 1.98143 0.00076 0.00113 0.00065 0.00180 1.98323 A22 2.00400 0.00040 -0.00301 0.00528 0.00229 2.00629 A23 2.00137 -0.00030 0.00014 -0.00149 -0.00134 2.00003 A24 2.12077 -0.00090 0.00411 -0.00671 -0.00260 2.11816 A25 2.10467 -0.00060 -0.00306 0.00167 -0.00140 2.10327 A26 2.03828 0.00015 -0.00077 0.00179 0.00102 2.03930 A27 2.14898 -0.00021 0.00281 -0.00530 -0.00249 2.14649 A28 1.94132 0.00008 -0.00077 0.00136 0.00058 1.94190 A29 2.07579 -0.00006 -0.00178 0.00166 -0.00012 2.07567 A30 2.10683 0.00013 0.00132 -0.00044 0.00089 2.10772 A31 2.10256 -0.00032 0.00075 -0.00163 -0.00088 2.10168 A32 2.08252 0.00027 -0.00077 0.00144 0.00067 2.08319 A33 2.09803 0.00006 0.00002 0.00019 0.00021 2.09824 A34 2.11211 -0.00024 0.00034 -0.00102 -0.00069 2.11143 A35 2.07513 -0.00002 0.00011 -0.00024 -0.00014 2.07499 A36 2.07963 0.00026 -0.00026 0.00096 0.00071 2.08034 A37 2.00292 0.00058 -0.00054 0.00198 0.00143 2.00435 A38 2.07120 -0.00021 0.00058 -0.00105 -0.00049 2.07070 A39 2.18784 -0.00037 0.00081 -0.00170 -0.00091 2.18693 A40 2.17308 -0.00112 0.00010 -0.00250 -0.00239 2.17069 A41 2.06575 -0.00048 0.00181 -0.00323 -0.00143 2.06432 A42 2.13625 -0.00015 -0.00189 0.00162 -0.00028 2.13597 A43 2.07049 0.00061 -0.00004 0.00147 0.00143 2.07192 A44 2.18260 0.00012 -0.00044 0.00029 -0.00014 2.18246 A45 2.03096 -0.00017 -0.00082 0.00124 0.00041 2.03137 A46 2.13290 0.00046 -0.00179 0.00198 0.00019 2.13309 A47 1.94088 -0.00050 0.00125 -0.00250 -0.00124 1.93964 A48 1.94764 0.00006 0.00087 -0.00062 0.00025 1.94789 A49 1.99078 0.00067 -0.00099 0.00188 0.00089 1.99168 A50 2.19290 -0.00029 -0.00006 -0.00024 -0.00030 2.19260 A51 2.09942 -0.00038 0.00107 -0.00166 -0.00059 2.09883 A52 1.93020 0.00050 -0.00107 0.00182 0.00076 1.93096 A53 2.10170 -0.00029 0.00039 -0.00111 -0.00072 2.10098 A54 2.25128 -0.00022 0.00067 -0.00070 -0.00004 2.25124 A55 1.99806 -0.00029 0.00070 -0.00109 -0.00038 1.99768 A56 2.07936 -0.00018 0.00047 -0.00064 -0.00017 2.07919 A57 2.20574 0.00047 -0.00116 0.00171 0.00055 2.20629 A58 2.11461 0.00040 -0.00100 0.00144 0.00045 2.11506 A59 2.08825 -0.00014 0.00043 -0.00056 -0.00013 2.08812 A60 2.08032 -0.00026 0.00057 -0.00088 -0.00031 2.08001 A61 2.10585 0.00022 -0.00036 0.00058 0.00022 2.10608 A62 2.10188 -0.00022 0.00058 -0.00079 -0.00022 2.10167 A63 2.07542 0.00001 -0.00022 0.00021 -0.00001 2.07541 A64 2.08603 0.00023 -0.00056 0.00074 0.00018 2.08621 A65 2.10136 0.00012 -0.00052 0.00072 0.00020 2.10156 A66 2.09579 -0.00035 0.00108 -0.00146 -0.00038 2.09541 A67 2.10237 -0.00058 0.00123 -0.00171 -0.00049 2.10189 A68 2.09004 0.00012 -0.00055 0.00066 0.00010 2.09014 A69 2.09077 0.00046 -0.00067 0.00106 0.00038 2.09116 A70 2.08567 0.00038 -0.00086 0.00118 0.00032 2.08599 A71 2.09526 -0.00037 0.00109 -0.00144 -0.00035 2.09492 A72 2.10225 -0.00001 -0.00022 0.00025 0.00003 2.10228 A73 2.10610 0.00001 -0.00001 0.00009 0.00008 2.10618 A74 2.07983 -0.00026 0.00091 -0.00123 -0.00032 2.07951 A75 2.09726 0.00025 -0.00090 0.00114 0.00024 2.09750 A76 3.13517 0.00059 0.00386 0.00601 0.00987 3.14504 A77 3.14153 0.00000 -0.00000 -0.00001 -0.00001 3.14152 D1 0.01253 -0.00015 -0.00532 0.00484 -0.00048 0.01205 D2 3.14081 -0.00011 -0.00290 0.00220 -0.00071 3.14010 D3 -0.01402 0.00015 0.00510 -0.00455 0.00055 -0.01347 D4 3.12687 0.00003 0.00265 -0.00274 -0.00008 3.12679 D5 -0.87696 -0.00002 -0.00117 0.00006 -0.00111 -0.87807 D6 1.67193 0.00004 0.00366 -0.00354 0.00014 1.67207 D7 2.89002 0.00039 0.00247 -0.00174 0.00071 2.89074 D8 -0.00633 -0.00007 0.00012 -0.00093 -0.00081 -0.00715 D9 3.13448 0.00000 0.00133 -0.00177 -0.00044 3.13404 D10 0.00569 0.00002 -0.00262 0.00369 0.00107 0.00676 D11 -3.13663 0.00012 -0.00216 0.00289 0.00071 -3.13592 D12 -0.00045 -0.00007 -0.00388 0.00436 0.00048 0.00003 D13 3.13370 -0.00007 -0.00185 0.00158 -0.00027 3.13342 D14 0.00428 0.00009 0.00233 -0.00210 0.00022 0.00451 D15 -3.13655 0.00002 0.00114 -0.00128 -0.00014 -3.13668 D16 -0.00350 0.00003 0.00427 -0.00530 -0.00103 -0.00454 D17 3.13878 -0.00006 0.00385 -0.00454 -0.00069 3.13809 D18 -3.13663 0.00001 0.00195 -0.00215 -0.00021 -3.13684 D19 0.00565 -0.00008 0.00153 -0.00139 0.00014 0.00579 D20 -0.84358 -0.00058 -0.00147 -0.00029 -0.00176 -0.84535 D21 -3.00132 0.00001 -0.00148 0.00421 0.00273 -2.99859 D22 1.20596 0.00044 -0.00030 0.00399 0.00369 1.20965 D23 2.28880 -0.00058 0.00105 -0.00372 -0.00267 2.28613 D24 0.13106 0.00001 0.00104 0.00078 0.00182 0.13288 D25 -1.94484 0.00044 0.00222 0.00055 0.00278 -1.94206 D26 -0.00727 0.00011 0.00396 -0.00369 0.00026 -0.00700 D27 -3.13633 0.00007 0.00169 -0.00121 0.00048 -3.13586 D28 -0.00401 0.00001 0.00013 0.00004 0.00018 -0.00383 D29 -3.13802 -0.00002 -0.00183 0.00211 0.00028 -3.13774 D30 1.16782 0.00143 0.02001 0.00582 0.02583 1.19366 D31 -1.33688 0.00082 0.01757 0.00492 0.02250 -1.31438 D32 -2.63994 0.00115 0.01755 0.00647 0.02401 -2.61593 D33 -3.00092 0.00060 0.01932 0.00128 0.02060 -2.98032 D34 0.77756 -0.00001 0.01688 0.00038 0.01727 0.79483 D35 -0.52550 0.00032 0.01686 0.00193 0.01878 -0.50672 D36 -0.89956 0.00031 0.01818 0.00173 0.01991 -0.87965 D37 2.87893 -0.00029 0.01574 0.00083 0.01658 2.89550 D38 1.57587 0.00004 0.01572 0.00238 0.01809 1.59395 D39 -0.03724 -0.00019 0.00326 -0.00484 -0.00158 -0.03881 D40 -2.55866 -0.00027 0.00135 -0.00159 -0.00025 -2.55891 D41 2.45991 0.00053 0.00714 -0.00555 0.00160 2.46151 D42 -0.06151 0.00046 0.00523 -0.00230 0.00293 -0.05858 D43 0.07987 -0.00017 0.00198 -0.00488 -0.00290 0.07697 D44 2.66563 -0.00014 0.00143 -0.00314 -0.00171 2.66392 D45 -2.38849 -0.00026 0.00412 -0.00630 -0.00218 -2.39067 D46 0.19727 -0.00023 0.00358 -0.00456 -0.00098 0.19629 D47 -2.89882 0.00004 -0.00315 0.00553 0.00239 -2.89643 D48 0.25517 0.00006 -0.00291 0.00572 0.00282 0.25799 D49 -0.30658 0.00000 -0.00019 0.00031 0.00011 -0.30647 D50 2.84741 0.00002 0.00005 0.00050 0.00054 2.84795 D51 2.26299 0.00028 -0.00168 0.00428 0.00260 2.26558 D52 -0.86621 0.00030 -0.00144 0.00447 0.00302 -0.86319 D53 0.10576 0.00032 0.00320 -0.00224 0.00096 0.10671 D54 3.09450 0.00016 0.00205 -0.00308 -0.00102 3.09348 D55 -2.44557 0.00022 0.00147 0.00055 0.00201 -2.44356 D56 0.54318 0.00006 0.00032 -0.00029 0.00003 0.54321 D57 1.27966 0.00000 0.00416 -0.00430 -0.00015 1.27951 D58 -2.01478 -0.00015 0.00301 -0.00514 -0.00212 -2.01690 D59 -0.19150 0.00015 -0.00061 0.00191 0.00131 -0.19019 D60 -2.55299 0.00015 -0.00156 0.00381 0.00225 -2.55074 D61 2.32284 0.00043 -0.00307 0.00695 0.00388 2.32673 D62 -0.03866 0.00043 -0.00402 0.00885 0.00483 -0.03383 D63 3.13297 0.00016 -0.00189 0.00371 0.00182 3.13479 D64 -0.20386 0.00017 -0.00079 0.00190 0.00111 -0.20275 D65 -0.02113 0.00014 -0.00213 0.00353 0.00140 -0.01973 D66 2.92523 0.00015 -0.00103 0.00171 0.00068 2.92591 D67 -2.81625 -0.00004 0.00258 -0.00501 -0.00243 -2.81868 D68 0.53338 -0.00002 -0.00132 -0.00113 -0.00245 0.53093 D69 0.51640 -0.00002 0.00148 -0.00314 -0.00166 0.51474 D70 -2.41715 0.00000 -0.00242 0.00074 -0.00169 -2.41883 D71 -0.28144 0.00004 -0.00133 0.00303 0.00169 -0.27975 D72 2.63608 0.00005 0.00282 -0.00102 0.00180 2.63789 D73 2.72340 -0.00020 -0.00049 -0.00238 -0.00289 2.72051 D74 -0.25883 -0.00001 0.00032 -0.00106 -0.00073 -0.25957 D75 -0.14669 -0.00008 -0.00325 0.00630 0.00305 -0.14364 D76 2.98082 -0.00003 -0.00070 0.00353 0.00282 2.98365 D77 1.16940 0.00017 -0.00338 0.00676 0.00338 1.17278 D78 -1.98627 0.00022 -0.00084 0.00399 0.00315 -1.98312 D79 -2.75491 -0.00004 -0.00228 0.00414 0.00185 -2.75306 D80 0.37260 0.00000 0.00026 0.00136 0.00163 0.37423 D81 0.01335 -0.00012 -0.00413 0.00360 -0.00053 0.01283 D82 -3.13646 -0.00009 -0.00199 0.00135 -0.00065 -3.13711 D83 -3.12746 0.00001 -0.00142 0.00159 0.00017 -3.12729 D84 0.00591 0.00003 0.00071 -0.00066 0.00005 0.00596 D85 -3.01592 0.00002 0.00106 -0.00115 -0.00009 -3.01602 D86 0.12661 0.00000 0.00093 -0.00119 -0.00026 0.12635 D87 0.13424 -0.00001 -0.00117 0.00120 0.00003 0.13427 D88 -3.00642 -0.00002 -0.00130 0.00116 -0.00013 -3.00655 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 0.00744 D92 -3.12578 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 -0.00511 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 -3.14135 0.00001 -0.00025 0.00037 0.00011 -3.14123 D99 3.12946 -0.00002 0.00022 -0.00045 -0.00022 3.12924 D100 -0.00804 -0.00001 0.00008 -0.00015 -0.00008 -0.00812 D101 -0.00147 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 3.13597 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 -3.14122 -0.00000 0.00010 -0.00012 -0.00002 -3.14124 D108 -0.00113 0.00000 -0.00004 0.00012 0.00008 -0.00105 D109 0.00052 0.00000 -0.00019 0.00029 0.00010 0.00061 D110 3.14068 0.00001 -0.00015 0.00023 0.00008 3.14075 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 0.002396 0.000002 NO RMS Force 0.000475 0.000001 NO Maximum Displacement 0.139477 0.000006 NO RMS Displacement 0.020947 0.000004 NO Predicted change in Energy=-1.016747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584993 5.336108 7.268242 2 9 0 -1.132183 7.951395 3.833926 3 9 0 3.866045 9.610219 3.810130 4 8 0 3.100144 5.637170 4.902096 5 1 0 3.270977 5.384347 3.974411 6 7 0 5.302777 7.409002 0.962166 7 7 0 4.406250 6.012087 2.482621 8 7 0 4.969835 7.075328 3.095479 9 7 0 2.040366 7.555763 8.474151 10 7 0 -0.337587 9.374874 15.478243 11 6 0 4.628027 6.258057 1.204229 12 6 0 5.495323 7.897644 2.176354 13 6 0 4.929342 7.189374 4.545836 14 6 0 3.523007 6.942038 5.055972 15 6 0 2.407445 8.015123 4.906520 16 6 0 1.047124 7.525458 4.569753 17 6 0 0.099017 8.383018 4.148791 18 6 0 0.333374 9.815617 4.267856 19 6 0 1.622996 10.184350 4.195821 20 6 0 2.651100 9.351676 4.335014 21 6 0 3.047262 7.599280 6.283743 22 6 0 2.263574 6.940821 7.349767 23 6 0 0.957479 5.550552 8.848606 24 6 0 1.300997 6.779862 9.341093 25 6 0 0.948570 7.321601 10.667198 26 6 0 0.329738 6.520968 11.637225 27 6 0 -0.005417 7.043461 12.875980 28 6 0 0.282485 8.384215 13.160488 29 6 0 0.905616 9.193627 12.204177 30 6 0 1.234537 8.660112 10.967297 31 6 0 -0.061699 8.930867 14.444673 32 1 0 4.291040 5.585117 0.429319 33 1 0 5.997051 8.818257 2.436279 34 1 0 0.820298 6.472015 4.677356 35 1 0 -0.485282 10.452487 4.596692 36 1 0 3.673100 8.392453 6.679785 37 1 0 0.377984 4.768639 9.316916 38 1 0 0.112776 5.478692 11.431804 39 1 0 -0.483533 6.420482 13.623095 40 1 0 1.126847 10.230207 12.431837 41 1 0 1.716438 9.277278 10.218808 42 1 0 5.302456 8.173455 4.818646 43 1 0 5.574312 6.422906 4.982606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100715 0.000000 3 F 5.952290 5.266360 0.000000 4 O 2.825768 4.940568 4.190956 0.000000 5 H 3.700566 5.098753 4.270725 0.976577 0.000000 6 N 7.608245 7.067524 3.875623 4.849127 4.159454 7 N 5.596303 6.021726 3.873069 2.774949 1.976953 8 N 5.647476 6.208657 2.855652 2.971180 2.553049 9 N 2.566798 5.635005 5.413592 4.190907 5.145591 10 N 9.349442 11.757883 12.404466 11.732148 12.699771 11 C 6.847065 6.554595 4.313737 4.048969 3.206067 12 C 6.912269 6.831857 2.873444 4.275079 3.807544 13 C 4.693693 6.150575 2.744514 2.425329 2.516907 14 C 3.350977 4.917621 2.964622 1.380280 1.913033 15 C 3.664870 3.699120 2.423617 2.476794 2.921557 16 C 3.516304 2.339282 3.587418 2.809087 3.143932 17 C 4.606816 1.342122 3.976331 4.136896 4.368497 18 C 5.534877 2.410701 3.568118 5.051405 5.324638 19 C 5.739918 3.564837 2.347265 4.832973 5.079852 20 C 5.085783 4.065108 1.348495 3.784280 4.031623 21 C 2.868695 4.857298 3.291359 2.400337 3.207645 22 C 1.744197 4.991348 4.714088 2.896626 3.851038 23 C 1.713859 5.939507 7.094145 4.491487 5.397932 24 C 2.542005 6.133657 6.721752 4.924161 5.884688 25 C 3.987495 7.170758 7.795436 6.379888 7.344380 26 C 4.697614 8.066896 9.127561 7.336089 8.286224 27 C 6.073811 9.157111 10.186564 8.672080 9.629399 28 C 6.760625 9.443166 10.088319 9.148032 10.115053 29 C 6.301227 8.703842 8.910540 8.413365 9.372011 30 C 4.985462 7.549081 7.684568 7.028892 7.986124 31 C 8.193598 10.709493 11.357033 10.578585 11.546034 32 H 7.359046 6.826564 5.273704 4.628897 3.694390 33 H 7.412117 7.316477 2.656286 4.958996 4.646404 34 H 2.930483 2.590776 4.458361 2.438272 2.771819 35 H 6.131928 2.693651 4.501349 6.011308 6.338987 36 H 3.748028 5.602159 3.123316 3.328669 4.065643 37 H 2.444577 6.517186 8.119862 5.258814 6.106624 38 H 4.418485 8.086528 9.447035 7.182379 8.099126 39 H 6.770437 9.929364 11.197658 9.461085 10.405143 40 H 7.129153 9.177161 9.067603 9.038079 9.980366 41 H 4.925032 7.116131 6.767777 6.590330 7.520903 42 H 5.279260 6.513337 2.268188 3.360042 3.552290 43 H 4.724397 6.973724 3.801558 2.597185 2.720371 6 7 8 9 10 6 N 0.000000 7 N 2.250981 0.000000 8 N 2.184769 1.350446 0.000000 9 N 8.191140 6.624106 6.143510 0.000000 10 N 15.696970 14.237224 13.667095 7.617161 0.000000 11 C 1.355934 1.320595 2.088443 7.825075 15.431117 12 C 1.322912 2.198910 1.340572 7.191374 14.599497 13 C 3.609762 2.432383 1.455398 4.889997 12.330226 14 C 4.488305 2.875250 2.440206 3.776087 11.377461 15 C 4.930341 3.725945 3.275504 3.615763 11.006609 16 C 5.580218 4.234400 4.214708 4.028867 11.150467 17 C 6.179191 5.191310 5.152124 4.812684 11.381164 18 C 6.435398 5.851686 5.511844 5.070866 11.239094 19 C 5.630264 5.299938 4.698734 5.038628 11.480078 20 C 4.709722 4.202948 3.477749 4.553104 11.537086 21 C 5.782969 4.337576 3.759766 2.411145 9.957348 22 C 7.089245 5.398400 5.043898 1.300851 8.874840 23 C 9.194095 7.254847 7.177911 2.309488 7.762392 24 C 9.306797 7.567742 7.249508 1.378506 6.861754 25 C 10.637406 8.980962 8.576838 2.460956 5.386677 26 C 11.810022 10.034127 9.736490 3.741937 4.831514 27 C 13.047969 11.337921 10.973255 4.880961 3.509644 28 C 13.226996 11.689709 11.179841 5.073287 2.595743 29 C 12.202570 10.811351 10.196737 4.228871 3.506838 30 C 10.872833 9.437242 8.856044 2.843365 4.830227 31 C 14.590122 13.098570 12.552432 6.477401 1.158242 32 H 2.152694 2.100387 3.128882 8.583024 16.194338 33 H 2.154304 3.226048 2.127797 7.328379 14.509662 34 H 5.896880 4.229356 4.481627 4.132642 11.243952 35 H 7.481591 6.936392 6.589168 5.459358 10.935777 36 H 6.026125 4.880557 4.032814 2.566246 9.719240 37 H 10.051216 8.029986 8.069212 3.352883 7.726021 38 H 11.843797 9.940137 9.779294 4.096040 5.635311 39 H 13.955561 12.173205 11.874289 5.845559 3.491606 40 H 12.528006 11.293092 10.577778 4.863173 3.486654 41 H 10.101371 8.817321 8.134801 2.472321 5.647142 42 H 3.931517 3.306314 2.070223 4.938166 12.119427 43 H 4.148501 2.789815 2.086216 5.095392 12.402543 11 12 13 14 15 11 C 0.000000 12 C 2.094153 0.000000 13 C 3.482023 2.537012 0.000000 14 C 4.065073 3.618758 1.516308 0.000000 15 C 4.661033 4.123421 2.678043 1.555096 0.000000 16 C 5.075029 5.064914 3.896811 2.589746 1.484472 17 C 5.804984 5.765953 4.991440 3.824018 2.457304 18 C 6.362867 5.890561 5.300693 4.364899 2.819830 19 C 5.778894 4.929725 4.474854 3.855190 2.413711 20 C 4.824990 3.855337 3.148076 2.662021 1.473893 21 C 5.486270 4.790894 2.594334 1.471639 1.574494 22 C 6.620003 6.174456 3.876870 2.616805 2.672878 23 C 8.509406 8.403560 6.080728 4.785629 4.869964 24 C 8.806246 8.377070 6.027194 4.829689 4.734504 25 C 10.208688 9.648794 7.303088 6.185277 5.982867 26 C 11.286799 10.866766 8.478851 7.327153 7.200816 27 C 12.582346 12.061084 9.683203 8.579778 8.383216 28 C 12.897923 12.168058 9.860687 8.846697 8.531100 29 C 11.978012 11.104153 8.880179 7.938339 7.543219 30 C 10.611463 9.798793 7.553133 6.567545 6.206830 31 C 14.298489 13.507764 11.221865 10.244670 9.895030 32 H 1.080229 3.138504 4.463943 4.882318 5.431224 33 H 3.153854 1.080194 2.871149 4.062496 4.430845 34 H 5.158215 5.490290 4.173265 2.769280 2.225474 35 H 7.432898 6.939228 6.322076 5.347950 3.795340 36 H 5.953927 4.883260 2.753049 2.182430 2.211046 37 H 9.278842 9.325527 7.024102 5.724550 5.840373 38 H 11.207060 10.976635 8.575680 7.377147 7.367382 39 H 13.430661 12.998331 10.596557 9.472063 9.320907 40 H 12.413518 11.388563 9.267936 8.423599 7.948391 41 H 9.942619 8.992465 6.845779 5.947429 5.503719 42 H 4.145795 2.663640 1.087223 2.176958 2.900669 43 H 3.898560 3.171143 1.092807 2.117246 3.545418 16 17 18 19 20 16 C 0.000000 17 C 1.345929 0.000000 18 C 2.417728 1.456516 0.000000 19 C 2.746117 2.359983 1.343234 0.000000 20 C 2.441907 2.736074 2.364657 1.330308 0.000000 21 C 2.635101 3.723494 4.042417 3.615320 2.650544 22 C 3.090312 4.124498 4.635547 4.569266 3.879579 23 C 4.713478 5.554105 6.289957 6.600258 6.139170 24 C 4.835912 5.565507 5.990813 6.178029 5.787731 25 C 6.101647 6.658676 6.895662 7.108368 6.864136 26 C 7.174455 7.719916 8.072319 8.394485 8.168471 27 C 8.386510 8.830013 9.049830 9.373476 9.237588 28 C 8.667345 9.013564 9.007242 9.241358 9.188869 29 C 7.815832 8.136149 7.981198 8.101230 8.061974 30 C 6.500087 6.917963 6.857827 6.951768 6.817044 31 C 10.035871 10.311699 10.222841 10.461757 10.475761 32 H 5.606346 6.263848 6.949433 6.515977 5.668406 33 H 5.542997 6.157023 6.035448 4.908621 3.883957 34 H 1.082946 2.109872 3.403595 3.828528 3.429501 35 H 3.304011 2.196525 1.088087 2.162736 3.334239 36 H 3.478457 4.379507 4.358505 3.685633 2.731765 37 H 5.530222 6.312770 7.139116 7.556824 7.140772 38 H 7.221496 7.840764 8.377335 8.762615 8.473932 39 H 9.248074 9.692953 9.985729 10.367143 10.231631 40 H 8.314709 8.548532 8.212921 8.251074 8.285753 41 H 5.952199 6.345144 6.133229 6.091623 5.958033 42 H 4.311577 5.250562 5.262304 4.239108 2.941394 43 H 4.677767 5.875044 6.284011 5.511842 4.188346 21 22 23 24 25 21 C 0.000000 22 C 1.477884 0.000000 23 C 3.891401 2.425954 0.000000 24 C 3.615007 2.217621 1.368120 0.000000 25 C 4.867883 3.588813 2.538498 1.475208 0.000000 26 C 6.099792 4.722108 3.018636 2.506510 1.401756 27 C 7.285970 5.974770 4.401782 3.777780 2.422018 28 C 7.453170 6.306551 5.203614 4.266040 2.790935 29 C 6.494623 5.521276 4.953236 3.765613 2.422526 30 C 5.132935 4.135384 3.772927 2.486825 1.401232 31 C 8.833999 7.726892 6.616738 5.703533 4.228439 32 H 6.314912 7.337653 9.055287 9.475626 10.908788 33 H 4.999014 6.450269 8.785961 8.595605 9.771139 34 H 2.968260 3.073207 4.274019 4.698541 6.051153 35 H 4.844151 5.240937 6.647503 6.260057 6.979213 36 H 1.085194 2.131402 4.489408 3.912785 4.946640 37 H 4.933326 3.484752 1.080053 2.213041 2.943882 38 H 6.293698 4.840123 2.718750 2.734225 2.163212 39 H 8.229348 6.868187 5.062513 4.652874 3.405916 40 H 6.957646 6.159517 5.896389 4.635505 3.406718 41 H 4.480123 3.740292 4.042519 2.679564 2.148337 42 H 2.749925 4.142555 6.480665 6.197282 7.340813 43 H 3.076166 4.102764 6.084579 6.114331 7.383747 26 27 28 29 30 26 C 0.000000 27 C 1.385583 0.000000 28 C 2.407126 1.400519 0.000000 29 C 2.792164 2.429920 1.399275 0.000000 30 C 2.417314 2.791794 2.406784 1.386614 0.000000 31 C 3.720565 2.454846 1.437505 2.454498 3.720978 32 H 11.924131 13.247856 13.637674 12.772225 11.395034 33 H 11.047778 12.172381 12.159495 11.021590 9.771634 34 H 6.977308 8.259890 8.712593 8.004217 6.672535 35 H 8.104950 8.966511 8.843405 7.835378 6.837762 36 H 6.265520 7.331036 7.314086 6.230550 4.939736 37 H 2.908061 4.241314 5.277741 5.309914 4.312888 38 H 1.084255 2.132631 3.385146 3.876325 3.405224 39 H 2.148298 1.083919 2.158017 3.410777 3.875690 40 H 3.876241 3.410957 2.156749 1.084099 2.149807 41 H 3.395894 3.874956 3.392236 2.146188 1.083217 42 H 8.599515 9.714475 9.738114 8.655578 7.388553 43 H 8.473437 9.686269 9.936193 9.034639 7.723682 31 32 33 34 35 31 C 0.000000 32 H 15.052260 0.000000 33 H 13.450749 4.170318 0.000000 34 H 10.110606 5.556839 6.109505 0.000000 35 H 9.973839 7.991968 7.025577 4.189893 0.000000 36 H 8.633197 6.879776 4.856892 3.979482 5.086762 37 H 6.619014 9.745154 9.763016 4.962121 7.438539 38 H 4.585339 11.769618 11.255970 6.863662 8.474377 39 H 2.674878 14.055964 13.148846 9.040402 9.886001 40 H 2.674403 13.253280 11.208197 8.622642 8.002366 41 H 4.597794 10.774726 8.893936 6.275369 6.151168 42 H 11.045733 5.195060 2.563963 4.796311 6.224240 43 H 11.295362 4.804280 3.521391 4.764057 7.287327 36 37 38 39 40 36 H 0.000000 37 H 5.562758 0.000000 38 H 6.614197 2.246612 0.000000 39 H 8.329215 4.691905 2.458517 0.000000 40 H 6.553384 6.331844 4.960373 4.304233 0.000000 41 H 4.139580 4.788809 4.297947 4.958864 2.480562 42 H 2.483264 7.488499 8.827706 10.680304 8.923375 43 H 3.220891 6.965964 8.503651 10.552513 9.474520 41 42 43 41 H 0.000000 42 H 6.575690 0.000000 43 H 7.102706 1.779104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263170 0.0636429 0.0617320 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9560489179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-121980.chk" B after Tr= 0.014035 -0.013800 0.009402 Rot= 1.000000 0.000324 -0.000060 -0.000529 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 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1766 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2511 1387. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22367841 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 -0.000063216 -0.000032205 -0.000397582 2 9 0.000299787 0.000118370 0.000185968 3 9 0.000131315 0.000553820 -0.000120626 4 8 0.000422553 0.000372954 0.001069687 5 1 0.000059156 -0.000164650 -0.001053831 6 7 -0.000131580 -0.000048067 0.000450324 7 7 -0.000007842 -0.000102689 0.000249368 8 7 -0.000296292 -0.000215077 0.000651193 9 7 -0.000330721 -0.000262134 -0.000022807 10 7 0.000067005 -0.000301717 -0.000388069 11 6 0.000311076 0.000794061 0.000014509 12 6 0.000282640 -0.000758740 -0.000858275 13 6 -0.000122506 -0.000138200 -0.000218497 14 6 -0.000319760 -0.000606447 -0.000018068 15 6 -0.000434556 0.000809356 -0.000541985 16 6 0.000163095 -0.000350426 0.000055385 17 6 -0.000280951 0.000448485 -0.000074448 18 6 0.000227067 -0.001150539 -0.000217436 19 6 0.000164099 0.001176261 -0.000029235 20 6 -0.000696180 -0.000638072 0.000431431 21 6 0.000286650 -0.000318249 0.000284455 22 6 -0.000116009 -0.000242854 0.000441883 23 6 0.000441315 0.000237683 -0.000123247 24 6 0.000057932 0.000372437 -0.000037730 25 6 0.000021686 0.000072971 0.000027664 26 6 0.000159943 0.000475841 -0.000120969 27 6 0.000223118 0.000368821 -0.000325593 28 6 -0.000087548 -0.000164593 0.000159866 29 6 -0.000184028 -0.000546054 0.000044486 30 6 -0.000066782 -0.000411614 -0.000129445 31 6 -0.000120246 0.000558993 0.000708380 32 1 0.000008127 0.000014543 -0.000118522 33 1 -0.000076009 0.000187119 -0.000143581 34 1 -0.000111327 -0.000015905 0.000078603 35 1 -0.000046870 0.000092068 -0.000026353 36 1 -0.000004722 0.000176574 0.000102534 37 1 -0.000023584 -0.000022404 0.000034298 38 1 0.000021725 -0.000153707 -0.000117611 39 1 -0.000029270 0.000085541 0.000165429 40 1 -0.000045849 0.000038627 0.000142303 41 1 0.000070608 -0.000061368 -0.000221648 42 1 -0.000088616 0.000010167 0.000036664 43 1 0.000265566 -0.000258983 -0.000028873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176261 RMS 0.000352777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053588 RMS 0.000227335 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= -9.23D-05 DEPred=-1.02D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 5.5537D-01 1.9677D-01 Trust test= 9.08D-01 RLast= 6.56D-02 DXMaxT set to 3.30D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00683 0.01004 0.01048 0.01103 0.01195 Eigenvalues --- 0.01435 0.01556 0.01574 0.01624 0.01643 Eigenvalues --- 0.01724 0.01781 0.01789 0.01861 0.01951 Eigenvalues --- 0.02043 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02238 0.02316 0.02380 0.02459 Eigenvalues --- 0.02502 0.02540 0.02567 0.02600 0.02720 Eigenvalues --- 0.02816 0.02990 0.04598 0.05204 0.05462 Eigenvalues --- 0.06560 0.09177 0.09288 0.11592 0.12715 Eigenvalues --- 0.13837 0.15710 0.15894 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16031 Eigenvalues --- 0.16184 0.17955 0.18385 0.20656 0.20740 Eigenvalues --- 0.22015 0.22590 0.22998 0.23165 0.23300 Eigenvalues --- 0.23478 0.23806 0.24200 0.24516 0.24544 Eigenvalues --- 0.24679 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25809 0.29245 0.30359 0.30426 0.31286 Eigenvalues --- 0.32662 0.33330 0.33447 0.34389 0.34860 Eigenvalues --- 0.34983 0.35063 0.35138 0.35227 0.35282 Eigenvalues --- 0.35382 0.35433 0.35469 0.35555 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37837 0.39831 Eigenvalues --- 0.41738 0.42045 0.42505 0.45719 0.45913 Eigenvalues --- 0.46668 0.47679 0.47895 0.48248 0.48765 Eigenvalues --- 0.49480 0.51320 0.52025 0.52952 0.54380 Eigenvalues --- 0.55158 0.55362 0.57481 0.58663 0.60244 Eigenvalues --- 0.62339 0.64643 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.35065979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38010 -0.02950 -0.06510 -0.28549 Iteration 1 RMS(Cart)= 0.01087816 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00006043 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29605 -0.00017 -0.00021 -0.00049 -0.00070 3.29536 R2 3.23872 0.00014 -0.00072 0.00079 0.00007 3.23879 R3 2.53624 -0.00036 0.00238 -0.00157 0.00081 2.53705 R4 2.54829 0.00027 -0.00172 0.00122 -0.00050 2.54779 R5 1.84546 0.00105 -0.00309 0.00358 0.00049 1.84595 R6 2.60835 -0.00034 -0.00040 -0.00074 -0.00115 2.60720 R7 2.56234 -0.00057 0.00149 -0.00203 -0.00055 2.56180 R8 2.49994 -0.00070 0.00262 -0.00259 0.00003 2.49997 R9 2.55197 -0.00016 -0.00068 -0.00042 -0.00110 2.55087 R10 2.49556 0.00025 -0.00032 0.00073 0.00041 2.49597 R11 2.53331 0.00039 -0.00190 0.00172 -0.00017 2.53314 R12 2.75030 -0.00023 0.00123 -0.00082 0.00042 2.75072 R13 2.45825 -0.00028 0.00101 -0.00085 0.00016 2.45841 R14 2.60500 -0.00064 0.00089 -0.00204 -0.00115 2.60384 R15 2.18876 -0.00048 0.00048 -0.00059 -0.00011 2.18865 R16 2.04134 0.00007 -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 -0.00030 0.00009 -0.00021 2.86520 R19 2.05455 -0.00001 -0.00045 0.00034 -0.00011 2.05444 R20 2.06511 0.00033 -0.00094 0.00149 0.00055 2.06566 R21 2.93871 0.00091 0.00283 0.00183 0.00466 2.94337 R22 2.78099 0.00018 -0.00150 0.00054 -0.00097 2.78003 R23 2.80525 -0.00008 -0.00158 0.00042 -0.00116 2.80409 R24 2.78525 0.00036 -0.00252 0.00135 -0.00117 2.78409 R25 2.97536 0.00013 0.00146 0.00071 0.00218 2.97754 R26 2.54344 -0.00002 0.00001 -0.00007 -0.00007 2.54337 R27 2.04647 0.00005 -0.00017 0.00014 -0.00004 2.04643 R28 2.75242 -0.00048 -0.00134 -0.00069 -0.00203 2.75038 R29 2.53834 0.00006 0.00239 -0.00078 0.00161 2.53996 R30 2.05619 0.00008 -0.00025 0.00033 0.00008 2.05626 R31 2.51392 0.00020 0.00252 -0.00058 0.00194 2.51586 R32 2.79280 -0.00013 0.00012 -0.00049 -0.00037 2.79243 R33 2.05072 0.00016 -0.00056 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 2.64893 -0.00034 0.00086 -0.00120 -0.00034 2.64859 R38 2.64794 -0.00051 0.00064 -0.00166 -0.00101 2.64693 R39 2.61837 0.00020 -0.00005 0.00060 0.00055 2.61892 R40 2.04894 0.00016 -0.00064 0.00074 0.00010 2.04905 R41 2.64660 -0.00033 0.00052 -0.00112 -0.00060 2.64599 R42 2.04831 0.00008 -0.00039 0.00038 -0.00001 2.04830 R43 2.64425 -0.00022 0.00029 -0.00066 -0.00038 2.64387 R44 2.71649 0.00040 -0.00076 0.00149 0.00073 2.71722 R45 2.62032 0.00031 -0.00015 0.00092 0.00077 2.62109 R46 2.04865 0.00006 -0.00041 0.00032 -0.00009 2.04856 R47 2.04698 0.00015 -0.00041 0.00066 0.00025 2.04723 A1 1.55503 -0.00043 0.00139 -0.00255 -0.00117 1.55386 A2 1.87240 -0.00011 0.00084 -0.00164 -0.00080 1.87160 A3 1.79477 -0.00005 0.00026 -0.00233 -0.00206 1.79271 A4 1.79526 -0.00020 0.00065 -0.00159 -0.00093 1.79433 A5 1.91282 -0.00026 0.00141 -0.00156 -0.00015 1.91267 A6 2.09709 0.00001 0.00111 0.00032 0.00143 2.09852 A7 2.27324 0.00024 -0.00253 0.00125 -0.00128 2.27196 A8 1.94931 0.00007 -0.00042 0.00003 -0.00039 1.94892 A9 1.99817 0.00026 -0.00117 0.00295 0.00178 1.99995 A10 2.16031 -0.00022 0.00117 -0.00241 -0.00125 2.15906 A11 2.12470 -0.00003 0.00000 -0.00053 -0.00053 2.12417 A12 1.92373 0.00025 -0.00116 0.00253 0.00136 1.92509 A13 2.21837 -0.00029 0.00156 -0.00287 -0.00133 2.21704 A14 2.14109 0.00004 -0.00037 0.00035 -0.00003 2.14105 A15 1.92654 0.00006 -0.00076 0.00186 0.00110 1.92765 A16 1.88750 0.00010 0.00030 -0.00061 -0.00031 1.88719 A17 1.90383 -0.00020 0.00114 -0.00166 -0.00052 1.90331 A18 1.96223 -0.00003 0.00095 -0.00136 -0.00041 1.96182 A19 1.87394 0.00004 -0.00021 0.00059 0.00039 1.87433 A20 1.90922 0.00003 -0.00142 0.00115 -0.00027 1.90896 A21 1.98323 -0.00056 0.00271 -0.00321 -0.00051 1.98272 A22 2.00629 0.00018 -0.00287 0.00403 0.00116 2.00745 A23 2.00003 0.00026 0.00039 -0.00128 -0.00090 1.99913 A24 2.11816 0.00041 -0.00151 0.00160 0.00010 2.11826 A25 2.10327 0.00019 -0.00043 0.00084 0.00040 2.10367 A26 2.03930 -0.00041 0.00011 -0.00190 -0.00179 2.03751 A27 2.14649 0.00056 0.00063 0.00284 0.00347 2.14997 A28 1.94190 -0.00002 0.00004 0.00092 0.00095 1.94285 A29 2.07567 -0.00007 -0.00086 0.00047 -0.00039 2.07528 A30 2.10772 0.00004 0.00084 -0.00274 -0.00190 2.10582 A31 2.10168 -0.00013 -0.00039 -0.00047 -0.00087 2.10082 A32 2.08319 0.00014 -0.00018 0.00099 0.00082 2.08401 A33 2.09824 -0.00001 0.00058 -0.00055 0.00004 2.09828 A34 2.11143 -0.00007 -0.00093 -0.00053 -0.00145 2.10997 A35 2.07499 -0.00007 -0.00009 -0.00060 -0.00070 2.07429 A36 2.08034 0.00013 0.00132 0.00037 0.00168 2.08202 A37 2.00435 0.00050 0.00139 0.00231 0.00369 2.00804 A38 2.07070 -0.00021 0.00006 -0.00142 -0.00138 2.06932 A39 2.18693 -0.00029 -0.00009 -0.00206 -0.00218 2.18475 A40 2.17069 -0.00065 -0.00430 -0.00104 -0.00534 2.16535 A41 2.06432 0.00050 -0.00032 0.00072 0.00039 2.06470 A42 2.13597 -0.00076 -0.00204 -0.00133 -0.00339 2.13258 A43 2.07192 0.00028 0.00303 0.00091 0.00392 2.07584 A44 2.18246 -0.00043 0.00017 0.00028 0.00046 2.18292 A45 2.03137 0.00039 -0.00167 0.00220 0.00052 2.03190 A46 2.13309 -0.00025 -0.00261 0.00101 -0.00160 2.13149 A47 1.93964 0.00009 -0.00011 -0.00174 -0.00184 1.93780 A48 1.94789 0.00001 0.00202 -0.00157 0.00044 1.94833 A49 1.99168 0.00031 -0.00083 0.00201 0.00118 1.99285 A50 2.19260 0.00004 0.00001 0.00003 0.00004 2.19264 A51 2.09883 -0.00035 0.00081 -0.00200 -0.00119 2.09764 A52 1.93096 0.00025 -0.00110 0.00209 0.00099 1.93195 A53 2.10098 -0.00010 -0.00069 -0.00054 -0.00123 2.09975 A54 2.25124 -0.00014 0.00179 -0.00155 0.00024 2.25148 A55 1.99768 -0.00020 0.00095 -0.00148 -0.00053 1.99715 A56 2.07919 -0.00015 0.00065 -0.00091 -0.00026 2.07893 A57 2.20629 0.00035 -0.00160 0.00240 0.00080 2.20709 A58 2.11506 0.00031 -0.00143 0.00209 0.00066 2.11571 A59 2.08812 -0.00014 0.00062 -0.00086 -0.00023 2.08789 A60 2.08001 -0.00017 0.00081 -0.00124 -0.00042 2.07958 A61 2.10608 0.00012 -0.00056 0.00080 0.00025 2.10632 A62 2.10167 -0.00016 0.00119 -0.00146 -0.00028 2.10139 A63 2.07541 0.00004 -0.00063 0.00066 0.00003 2.07544 A64 2.08621 0.00020 -0.00110 0.00139 0.00028 2.08649 A65 2.10156 0.00008 -0.00103 0.00123 0.00020 2.10176 A66 2.09541 -0.00028 0.00213 -0.00261 -0.00048 2.09492 A67 2.10189 -0.00044 0.00236 -0.00300 -0.00064 2.10125 A68 2.09014 0.00025 -0.00087 0.00138 0.00051 2.09065 A69 2.09116 0.00019 -0.00149 0.00162 0.00013 2.09129 A70 2.08599 0.00028 -0.00180 0.00214 0.00034 2.08633 A71 2.09492 -0.00028 0.00228 -0.00265 -0.00037 2.09454 A72 2.10228 0.00001 -0.00048 0.00051 0.00003 2.10231 A73 2.10618 0.00001 0.00029 -0.00009 0.00019 2.10637 A74 2.07951 -0.00020 0.00176 -0.00210 -0.00034 2.07917 A75 2.09750 0.00019 -0.00205 0.00220 0.00015 2.09764 A76 3.14504 -0.00028 0.00162 -0.01149 -0.00986 3.13518 A77 3.14152 0.00000 -0.00004 0.00022 0.00018 3.14170 D1 0.01205 -0.00013 0.00039 -0.00508 -0.00469 0.00736 D2 3.14010 -0.00007 -0.00050 -0.00229 -0.00279 3.13732 D3 -0.01347 0.00012 -0.00029 0.00498 0.00469 -0.00878 D4 3.12679 0.00003 0.00055 0.00084 0.00138 3.12817 D5 -0.87807 -0.00019 -0.00342 -0.00495 -0.00837 -0.88645 D6 1.67207 -0.00001 -0.00642 -0.00082 -0.00724 1.66483 D7 2.89074 -0.00009 -0.00691 -0.00022 -0.00714 2.88359 D8 -0.00715 -0.00000 0.00026 -0.00075 -0.00049 -0.00764 D9 3.13404 0.00002 -0.00009 0.00049 0.00040 3.13444 D10 0.00676 -0.00006 -0.00015 -0.00087 -0.00102 0.00574 D11 -3.13592 0.00011 -0.00514 0.00662 0.00147 -3.13445 D12 0.00003 -0.00009 0.00015 -0.00243 -0.00228 -0.00225 D13 3.13342 -0.00006 -0.00036 -0.00142 -0.00178 3.13164 D14 0.00451 0.00006 -0.00025 0.00198 0.00174 0.00625 D15 -3.13668 0.00003 0.00009 0.00077 0.00086 -3.13583 D16 -0.00454 0.00010 0.00001 0.00216 0.00216 -0.00237 D17 3.13809 -0.00006 0.00476 -0.00494 -0.00019 3.13790 D18 -3.13684 0.00006 0.00056 0.00102 0.00158 -3.13526 D19 0.00579 -0.00010 0.00531 -0.00608 -0.00078 0.00501 D20 -0.84535 0.00009 0.00907 0.00207 0.01114 -0.83421 D21 -2.99859 0.00003 0.00818 0.00297 0.01115 -2.98744 D22 1.20965 0.00005 0.00906 0.00288 0.01194 1.22160 D23 2.28613 0.00013 0.00847 0.00330 0.01177 2.29790 D24 0.13288 0.00007 0.00758 0.00421 0.01178 0.14467 D25 -1.94206 0.00009 0.00846 0.00412 0.01258 -1.92949 D26 -0.00700 0.00009 -0.00037 0.00364 0.00327 -0.00373 D27 -3.13586 0.00004 0.00047 0.00100 0.00147 -3.13438 D28 -0.00383 0.00001 0.00015 0.00035 0.00049 -0.00334 D29 -3.13774 -0.00001 0.00026 -0.00055 -0.00029 -3.13802 D30 1.19366 -0.00009 0.00159 0.00317 0.00476 1.19841 D31 -1.31438 -0.00016 0.00518 -0.00202 0.00316 -1.31122 D32 -2.61593 -0.00019 0.00573 -0.00283 0.00291 -2.61302 D33 -2.98032 0.00006 0.00209 0.00278 0.00486 -2.97546 D34 0.79483 -0.00002 0.00568 -0.00241 0.00326 0.79809 D35 -0.50672 -0.00004 0.00623 -0.00323 0.00301 -0.50371 D36 -0.87965 0.00010 0.00077 0.00378 0.00454 -0.87511 D37 2.89550 0.00003 0.00435 -0.00141 0.00294 2.89845 D38 1.59395 0.00000 0.00491 -0.00222 0.00269 1.59664 D39 -0.03881 0.00007 0.00325 -0.00475 -0.00152 -0.04033 D40 -2.55891 -0.00012 0.00184 -0.00831 -0.00648 -2.56539 D41 2.46151 -0.00011 0.00146 -0.00193 -0.00046 2.46105 D42 -0.05858 -0.00029 0.00005 -0.00548 -0.00543 -0.06401 D43 0.07697 -0.00005 0.00069 -0.00372 -0.00304 0.07393 D44 2.66392 -0.00009 0.00235 -0.00224 0.00011 2.66403 D45 -2.39067 0.00034 -0.00433 0.00301 -0.00132 -2.39198 D46 0.19629 0.00031 -0.00266 0.00448 0.00183 0.19812 D47 -2.89643 -0.00020 -0.00023 0.00098 0.00076 -2.89567 D48 0.25799 -0.00017 -0.00126 0.00260 0.00134 0.25933 D49 -0.30647 0.00019 0.00123 0.00494 0.00618 -0.30029 D50 2.84795 0.00022 0.00020 0.00656 0.00676 2.85470 D51 2.26558 0.00011 0.00157 0.00183 0.00341 2.26899 D52 -0.86319 0.00014 0.00054 0.00345 0.00399 -0.85920 D53 0.10671 -0.00010 -0.00265 -0.00327 -0.00592 0.10079 D54 3.09348 -0.00004 0.00162 -0.00128 0.00036 3.09384 D55 -2.44356 -0.00014 -0.00400 -0.00572 -0.00972 -2.45328 D56 0.54321 -0.00008 0.00027 -0.00373 -0.00345 0.53977 D57 1.27951 -0.00002 -0.00371 -0.00377 -0.00749 1.27203 D58 -2.01690 0.00004 0.00056 -0.00178 -0.00121 -2.01811 D59 -0.19019 -0.00022 -0.00143 -0.00301 -0.00443 -0.19462 D60 -2.55074 -0.00006 -0.00158 0.00066 -0.00093 -2.55167 D61 2.32673 -0.00033 -0.00139 -0.00507 -0.00646 2.32027 D62 -0.03383 -0.00017 -0.00154 -0.00141 -0.00295 -0.03678 D63 3.13479 0.00007 -0.00167 0.00333 0.00165 3.13644 D64 -0.20275 0.00000 0.00004 -0.00121 -0.00117 -0.20392 D65 -0.01973 0.00003 -0.00063 0.00171 0.00107 -0.01866 D66 2.92591 -0.00003 0.00108 -0.00283 -0.00175 2.92416 D67 -2.81868 -0.00008 -0.00037 -0.00748 -0.00786 -2.82654 D68 0.53093 -0.00004 -0.00660 -0.00160 -0.00821 0.52273 D69 0.51474 -0.00001 -0.00194 -0.00304 -0.00501 0.50973 D70 -2.41883 0.00002 -0.00817 0.00284 -0.00535 -2.42418 D71 -0.27975 0.00015 0.00333 0.00442 0.00773 -0.27201 D72 2.63789 0.00013 0.01008 -0.00177 0.00829 2.64617 D73 2.72051 0.00011 0.00229 0.00140 0.00368 2.72420 D74 -0.25957 -0.00007 -0.00236 -0.00089 -0.00324 -0.26280 D75 -0.14364 0.00002 0.00416 0.00217 0.00634 -0.13730 D76 2.98365 0.00008 0.00321 0.00515 0.00836 2.99201 D77 1.17278 0.00008 0.00422 0.00349 0.00771 1.18049 D78 -1.98312 0.00013 0.00327 0.00647 0.00974 -1.97338 D79 -2.75306 -0.00006 0.00354 -0.00024 0.00330 -2.74976 D80 0.37423 0.00000 0.00259 0.00274 0.00532 0.37955 D81 0.01283 -0.00010 0.00014 -0.00414 -0.00400 0.00882 D82 -3.13711 -0.00008 0.00003 -0.00319 -0.00316 -3.14027 D83 -3.12729 0.00000 -0.00078 0.00045 -0.00032 -3.12761 D84 0.00596 0.00002 -0.00089 0.00140 0.00052 0.00648 D85 -3.01602 0.00001 -0.00046 0.00055 0.00009 -3.01592 D86 0.12635 0.00001 -0.00046 0.00033 -0.00013 0.12621 D87 0.13427 -0.00001 -0.00035 -0.00044 -0.00078 0.13349 D88 -3.00655 -0.00002 -0.00035 -0.00066 -0.00101 -3.00756 D89 -3.13339 -0.00001 0.00030 -0.00044 -0.00014 -3.13353 D90 0.01682 0.00000 -0.00025 0.00036 0.00011 0.01692 D91 0.00744 -0.00000 0.00030 -0.00022 0.00008 0.00752 D92 -3.12554 0.00001 -0.00025 0.00058 0.00033 -3.12521 D93 3.13505 0.00001 -0.00017 0.00031 0.00014 3.13519 D94 -0.00511 0.00000 -0.00002 0.00019 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 0.00055 0.00013 -3.14111 D99 3.12924 -0.00001 0.00041 -0.00074 -0.00033 3.12890 D100 -0.00812 -0.00000 0.00013 -0.00025 -0.00012 -0.00825 D101 -0.00141 0.00000 -0.00015 0.00023 0.00009 -0.00132 D102 -3.14032 0.00000 -0.00005 0.00001 -0.00004 -3.14036 D103 3.13597 -0.00000 0.00012 -0.00024 -0.00012 3.13584 D104 -0.00295 -0.00001 0.00022 -0.00047 -0.00025 -0.00319 D105 0.00303 -0.00000 0.00027 -0.00036 -0.00009 0.00295 D106 -3.13996 -0.00000 0.00020 -0.00017 0.00003 -3.13993 D107 -3.14124 -0.00000 0.00018 -0.00014 0.00004 -3.14120 D108 -0.00105 0.00000 0.00010 0.00005 0.00015 -0.00089 D109 0.00061 0.00000 -0.00011 0.00020 0.00008 0.00070 D110 3.14075 0.00000 -0.00027 0.00032 0.00006 3.14081 D111 -3.13957 -0.00000 -0.00004 0.00001 -0.00003 -3.13961 D112 0.00057 0.00000 -0.00019 0.00013 -0.00006 0.00051 Item Value Threshold Converged? Maximum Force 0.001054 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.052530 0.000006 NO RMS Displacement 0.010879 0.000004 NO Predicted change in Energy=-3.170244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593419 5.327672 7.270970 2 9 0 -1.131448 7.949941 3.844752 3 9 0 3.866492 9.619376 3.830097 4 8 0 3.101268 5.631763 4.902390 5 1 0 3.263441 5.382093 3.972028 6 7 0 5.305138 7.417744 0.959437 7 7 0 4.390610 6.022578 2.472569 8 7 0 4.968465 7.073812 3.091535 9 7 0 2.042133 7.551785 8.472615 10 7 0 -0.352162 9.379669 15.470752 11 6 0 4.614331 6.275483 1.195646 12 6 0 5.505573 7.893931 2.177308 13 6 0 4.930649 7.181395 4.542680 14 6 0 3.525130 6.935748 5.055544 15 6 0 2.409195 8.012538 4.909881 16 6 0 1.048928 7.523286 4.574999 17 6 0 0.100954 8.381976 4.156160 18 6 0 0.333656 9.813645 4.276496 19 6 0 1.622807 10.188239 4.210609 20 6 0 2.650133 9.352465 4.346775 21 6 0 3.052952 7.591346 6.284958 22 6 0 2.269043 6.933315 7.350813 23 6 0 0.968224 5.543643 8.852083 24 6 0 1.305209 6.776280 9.341022 25 6 0 0.949374 7.321491 10.664832 26 6 0 0.332826 6.522806 11.637656 27 6 0 -0.005272 7.049080 12.874333 28 6 0 0.277339 8.391629 13.154069 29 6 0 0.898140 9.199035 12.194842 30 6 0 1.230062 8.661659 10.959982 31 6 0 -0.069856 8.942540 14.436051 32 1 0 4.267094 5.612915 0.416346 33 1 0 6.019855 8.806076 2.442645 34 1 0 0.821294 6.470025 4.682475 35 1 0 -0.487850 10.448736 4.601777 36 1 0 3.679594 8.384188 6.680662 37 1 0 0.391819 4.760411 9.321932 38 1 0 0.120078 5.478823 11.436258 39 1 0 -0.481556 6.427449 13.623726 40 1 0 1.115457 10.237240 12.418601 41 1 0 1.710371 9.277548 10.209227 42 1 0 5.306855 8.163254 4.818995 43 1 0 5.575232 6.411370 4.974470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.102956 0.000000 3 F 5.951907 5.269405 0.000000 4 O 2.824226 4.940489 4.199577 0.000000 5 H 3.697966 5.091668 4.282334 0.976836 0.000000 6 N 7.614506 7.073748 3.893273 4.857330 4.169905 7 N 5.597483 6.007556 3.880018 2.778339 1.982198 8 N 5.648682 6.208371 2.870491 2.974075 2.558180 9 N 2.567484 5.625590 5.399647 4.189840 5.143388 10 N 9.350957 11.739476 12.383834 11.732999 12.699365 11 C 6.850826 6.544887 4.322178 4.055082 3.214241 12 C 6.916359 6.843504 2.897492 4.280673 3.815430 13 C 4.692224 6.150349 2.753899 2.424333 2.518475 14 C 3.350452 4.917145 2.969866 1.379672 1.912154 15 C 3.667252 3.697914 2.423134 2.479337 2.920367 16 C 3.519297 2.338661 3.589866 2.810186 3.138845 17 C 4.610668 1.342551 3.977028 4.137924 4.362857 18 C 5.538757 2.409632 3.566222 5.053668 5.321183 19 C 5.743847 3.567877 2.345744 4.840029 5.084057 20 C 5.085914 4.064413 1.348231 3.788913 4.034902 21 C 2.868218 4.857201 3.286502 2.398707 3.205425 22 C 1.743827 4.988921 4.707675 2.895067 3.848545 23 C 1.713894 5.939045 7.087447 4.489735 5.395281 24 C 2.542961 6.125665 6.709222 4.923130 5.882561 25 C 3.988535 7.158091 7.778397 6.378995 7.342329 26 C 4.699510 8.056685 9.112273 7.336351 8.285625 27 C 6.075914 9.144023 10.168342 8.672442 9.628830 28 C 6.762452 9.425664 10.066073 9.147767 10.113554 29 C 6.302014 8.683517 8.885762 8.411841 9.369011 30 C 4.985610 7.530589 7.661804 7.026813 7.982586 31 C 8.195862 10.690549 11.333102 10.578656 11.544844 32 H 7.363136 6.808812 5.278817 4.635094 3.701820 33 H 7.416559 7.337575 2.687649 4.964349 4.654083 34 H 2.932823 2.589427 4.462981 2.439125 2.766299 35 H 6.138532 2.689104 4.499291 6.014597 6.335585 36 H 3.747384 5.601525 3.112289 3.327546 4.064783 37 H 2.443782 6.518661 8.114379 5.256683 6.103619 38 H 4.420770 8.081071 9.435755 7.183475 8.099680 39 H 6.772928 9.918099 11.180747 9.462106 10.405434 40 H 7.129545 9.153753 9.039488 9.035889 9.976516 41 H 4.924282 7.095422 6.742330 6.587023 7.515933 42 H 5.276581 6.515089 2.274391 3.358574 3.553554 43 H 4.722621 6.973021 3.810602 2.594895 2.721889 6 7 8 9 10 6 N 0.000000 7 N 2.252203 0.000000 8 N 2.185745 1.349862 0.000000 9 N 8.192253 6.622263 6.143931 0.000000 10 N 15.698168 14.237862 13.670079 7.618907 0.000000 11 C 1.355644 1.320813 2.087376 7.823006 15.429864 12 C 1.322928 2.198245 1.340482 7.193286 14.602607 13 C 3.610503 2.433076 1.455619 4.891329 12.335448 14 C 4.492086 2.873098 2.441231 3.775600 11.379047 15 C 4.934195 3.718391 3.276805 3.611108 11.001188 16 C 5.585584 4.223645 4.214909 4.022273 11.141214 17 C 6.183228 5.177102 5.151444 4.805119 11.367528 18 C 6.438855 5.838254 5.512918 5.063824 11.223638 19 C 5.639621 5.294737 4.705891 5.029057 11.460590 20 C 4.718713 4.198816 3.484616 4.542540 11.522039 21 C 5.784778 4.334128 3.759651 2.410221 9.958500 22 C 7.092406 5.397013 5.044607 1.300935 8.876305 23 C 9.198638 7.255364 7.178249 2.308660 7.763072 24 C 9.309236 7.567259 7.250107 1.377895 6.862806 25 C 10.638451 8.980114 8.577253 2.460279 5.387667 26 C 11.813093 10.035669 9.738015 3.741392 4.829441 27 C 13.049947 11.339055 10.974598 4.880543 3.506191 28 C 13.226347 11.688705 11.180245 5.073051 2.596058 29 C 12.199547 10.807859 10.195799 4.228135 3.511050 30 C 10.870348 9.433450 8.854906 2.842231 4.833841 31 C 14.588855 13.097588 12.552883 6.477443 1.158182 32 H 2.151719 2.100270 3.127743 8.579810 16.191390 33 H 2.153646 3.225398 2.127726 7.331852 14.514241 34 H 5.904578 4.221837 4.482709 4.126235 11.235211 35 H 7.484134 6.922700 6.591079 5.456788 10.922269 36 H 6.025680 4.877580 4.032382 2.566178 9.721714 37 H 10.056512 8.031012 8.069408 3.352111 7.726516 38 H 11.849390 9.943883 9.781883 4.095686 5.631764 39 H 13.958895 12.175805 11.876345 5.845262 3.484804 40 H 12.522597 11.287761 10.575779 4.862222 3.493560 41 H 10.096526 8.811038 8.132230 2.470657 5.652266 42 H 3.930900 3.305709 2.070148 4.937736 12.122873 43 H 4.148040 2.795353 2.086250 5.101015 12.414376 11 12 13 14 15 11 C 0.000000 12 C 2.092212 0.000000 13 C 3.481864 2.536381 0.000000 14 C 4.064618 3.622776 1.516198 0.000000 15 C 4.655699 4.131414 2.680181 1.557564 0.000000 16 C 5.068446 5.074247 3.896883 2.589922 1.483859 17 C 5.794181 5.776153 4.991668 3.824322 2.456126 18 C 6.350937 5.902594 5.303955 4.367460 2.820110 19 C 5.774849 4.947123 4.482544 3.861533 2.416829 20 C 4.822397 3.871362 3.154786 2.666176 1.473277 21 C 5.483657 4.793714 2.594097 1.471128 1.575647 22 C 6.619607 6.177626 3.877022 2.616490 2.672548 23 C 8.511799 8.406189 6.078981 4.784291 4.869579 24 C 8.806148 8.379200 6.027605 4.828955 4.730976 25 C 10.207426 9.650114 7.304172 6.184451 5.977297 26 C 11.288403 10.869014 8.480118 7.327041 7.196775 27 C 12.582961 12.062733 9.684899 8.579629 8.377971 28 C 12.895405 12.168459 9.862757 8.846120 8.523799 29 C 11.972450 11.103275 8.881868 7.936821 7.534037 30 C 10.606101 9.798202 7.554289 6.565706 6.198018 31 C 14.295564 13.507841 11.224325 10.244269 9.887290 32 H 1.080221 3.136535 4.463975 4.880836 5.422347 33 H 3.151889 1.080230 2.869861 4.068049 4.444528 34 H 5.155866 5.499622 4.172816 2.768900 2.225419 35 H 7.419571 6.951705 6.327650 5.352663 3.797744 36 H 5.950275 4.884132 2.753692 2.182395 2.210815 37 H 9.282326 9.328187 7.021638 5.722918 5.840576 38 H 11.211740 10.980184 8.576815 7.377704 7.365688 39 H 13.433107 13.000645 10.598387 9.472363 9.316654 40 H 12.405336 11.386320 9.269521 8.421460 7.937501 41 H 9.934286 8.990533 6.846445 5.944563 5.492875 42 H 4.143903 2.662806 1.087165 2.176527 2.903000 43 H 3.901450 3.166537 1.093101 2.117656 3.548479 16 17 18 19 20 16 C 0.000000 17 C 1.345893 0.000000 18 C 2.417945 1.455440 0.000000 19 C 2.750289 2.362538 1.344088 0.000000 20 C 2.441688 2.734318 2.362984 1.331337 0.000000 21 C 2.635281 3.724401 4.045628 3.618300 2.649596 22 C 3.088995 4.123716 4.636102 4.568701 3.875792 23 C 4.713698 5.555176 6.290595 6.598790 6.134635 24 C 4.831012 5.559792 5.984891 6.169560 5.778240 25 C 6.093989 6.648853 6.884822 7.094276 6.850933 26 C 7.169023 7.712526 8.063268 8.382152 8.156827 27 C 8.379448 8.820115 9.037726 9.357621 9.223665 28 C 8.657356 8.999642 8.990918 9.220822 9.171793 29 C 7.803389 8.119328 7.962198 8.077849 8.042710 30 C 6.488198 6.902543 6.841023 6.930997 6.799141 31 C 10.025283 10.296580 10.204813 10.439183 10.457527 32 H 5.594686 6.245849 6.929562 6.505558 5.661013 33 H 5.559011 6.176519 6.058966 4.936608 3.908872 34 H 1.082926 2.109847 3.403293 3.832779 3.430133 35 H 3.304643 2.194712 1.088128 2.162347 3.333733 36 H 3.477840 4.379472 4.361039 3.685937 2.728439 37 H 5.531604 6.315499 7.141077 7.556604 7.137165 38 H 7.219381 7.837632 8.372484 8.754815 8.465639 39 H 9.242440 9.684746 9.975049 10.352713 10.218856 40 H 8.300124 8.528725 8.190514 8.223803 8.263924 41 H 5.937968 6.327076 6.113922 6.067985 5.937770 42 H 4.312659 5.252484 5.267902 4.247694 2.948794 43 H 4.677966 5.875426 6.287826 5.519954 4.195265 21 22 23 24 25 21 C 0.000000 22 C 1.477689 0.000000 23 C 3.889641 2.424280 0.000000 24 C 3.613650 2.216883 1.368216 0.000000 25 C 4.866329 3.588166 2.539125 1.475244 0.000000 26 C 6.098544 4.721703 3.020249 2.506851 1.401576 27 C 7.284686 5.974545 4.403694 3.778368 2.422282 28 C 7.451789 6.306453 5.205326 4.266754 2.791617 29 C 6.492658 5.520642 4.953871 3.765599 2.422545 30 C 5.130726 4.134339 3.772773 2.486228 1.400696 31 C 8.832778 7.727097 6.618973 5.704630 4.229506 32 H 6.311017 7.336382 9.058091 9.475021 10.906786 33 H 5.004144 6.454916 8.788820 8.598580 9.773338 34 H 2.967425 3.070935 4.273805 4.693616 6.044005 35 H 4.851295 5.245555 6.651706 6.257991 6.971795 36 H 1.085293 2.131617 4.487237 3.911597 4.945406 37 H 4.931433 3.482929 1.080025 2.213228 2.945061 38 H 6.292884 4.839882 2.720571 2.734583 2.162928 39 H 8.228300 6.868125 5.064736 4.653576 3.406160 40 H 6.955302 6.158665 5.896743 4.635271 3.406593 41 H 4.477241 3.738726 4.041616 2.678484 2.147754 42 H 2.748855 4.141395 6.477027 6.195611 7.339619 43 H 3.077599 4.104914 6.083860 6.118254 7.389662 26 27 28 29 30 26 C 0.000000 27 C 1.385873 0.000000 28 C 2.407298 1.400200 0.000000 29 C 2.791458 2.429026 1.399076 0.000000 30 C 2.416395 2.791272 2.407201 1.387020 0.000000 31 C 3.721328 2.455265 1.437889 2.454755 3.721792 32 H 11.925778 13.248287 13.634111 12.764916 11.388005 33 H 11.050061 12.174125 12.160710 11.022329 9.772820 34 H 6.972513 8.253790 8.703812 7.993063 6.661640 35 H 8.098768 8.956882 8.829434 7.819039 6.824342 36 H 6.263975 7.329550 7.313029 6.229498 4.938600 37 H 2.910687 4.244437 5.280542 5.311437 4.313421 38 H 1.084308 2.132951 3.385269 3.875669 3.404314 39 H 2.148671 1.083911 2.157430 3.409833 3.875161 40 H 3.875487 3.409998 2.156301 1.084050 2.150153 41 H 3.395090 3.874569 3.392716 2.146753 1.083350 42 H 8.598033 9.713317 9.737640 8.655214 7.387852 43 H 8.478991 9.693117 9.944593 9.043232 7.731148 31 32 33 34 35 31 C 0.000000 32 H 15.048178 0.000000 33 H 13.451580 4.168253 0.000000 34 H 10.101471 5.550499 6.123644 0.000000 35 H 9.957726 7.969473 7.050561 4.189333 0.000000 36 H 8.632276 6.875083 4.859589 3.978273 5.094283 37 H 6.622505 9.749563 9.765592 4.963042 7.443838 38 H 4.586085 11.775151 11.258910 6.862052 8.472293 39 H 2.674894 14.058735 13.150772 9.035774 9.877569 40 H 2.674195 13.242784 11.208080 8.609651 7.982360 41 H 4.598638 10.764149 8.894591 6.262398 6.135745 42 H 11.045545 5.193135 2.562934 4.796449 6.232914 43 H 11.304661 4.808872 3.513182 4.763258 7.293847 36 37 38 39 40 36 H 0.000000 37 H 5.560354 0.000000 38 H 6.612639 2.249518 0.000000 39 H 8.327673 4.695449 2.459039 0.000000 40 H 6.552293 6.333141 4.959669 4.303172 0.000000 41 H 4.138442 4.788570 4.297086 4.958469 2.481182 42 H 2.482457 7.484207 8.825927 10.679045 8.923186 43 H 3.224368 6.963753 8.507822 10.559099 9.483774 41 42 43 41 H 0.000000 42 H 6.575024 0.000000 43 H 7.110190 1.779128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262387 0.0636994 0.0617803 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8805451131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-121980.chk" B after Tr= 0.010567 -0.003175 0.002279 Rot= 1.000000 0.000039 0.000061 -0.000306 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2399 2017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3297 1792. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22370384 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 0.000242131 0.000029732 0.000080741 2 9 0.000490384 0.000230778 0.000094639 3 9 0.000590682 -0.000051914 -0.000152471 4 8 0.000174594 0.000249596 0.000307242 5 1 -0.000016210 -0.000169754 -0.000804010 6 7 -0.000277220 -0.000275070 0.001158239 7 7 -0.000315780 -0.000019416 -0.000124946 8 7 -0.000071571 0.000286632 0.000879451 9 7 0.000011307 -0.000311975 -0.000282442 10 7 0.000181681 0.000099050 -0.000398539 11 6 0.000075549 -0.000140136 -0.000510006 12 6 0.000328696 0.000219114 -0.000679210 13 6 0.000136856 -0.000154147 -0.000338959 14 6 -0.000207742 0.000055534 0.000208908 15 6 -0.000247430 0.000248824 -0.000335410 16 6 0.000414833 -0.000254029 0.000068710 17 6 -0.000810893 0.000120179 -0.000155735 18 6 0.000392114 -0.000744086 0.000074085 19 6 0.000081229 0.000568197 -0.000120824 20 6 -0.000623240 -0.000296590 0.000240478 21 6 0.000189802 -0.000056802 0.000079719 22 6 -0.000123620 0.000186389 0.000186218 23 6 -0.000078460 0.000121868 -0.000101271 24 6 -0.000016883 -0.000010027 0.000133856 25 6 0.000004820 -0.000187784 0.000012424 26 6 0.000025054 0.000349316 0.000145323 27 6 0.000158830 -0.000010355 -0.000393257 28 6 0.000078994 0.000469538 0.000148163 29 6 -0.000036523 -0.000539426 -0.000307599 30 6 -0.000003283 0.000177706 0.000111781 31 6 -0.000333670 -0.000357950 0.000605551 32 1 -0.000017089 -0.000059425 -0.000099262 33 1 -0.000059170 0.000183187 -0.000034795 34 1 -0.000095364 -0.000030188 0.000087095 35 1 -0.000118699 0.000067175 -0.000026292 36 1 -0.000009431 0.000091982 0.000093186 37 1 -0.000081614 0.000006689 0.000118745 38 1 -0.000006338 -0.000129904 -0.000087521 39 1 -0.000038131 0.000029299 0.000128979 40 1 -0.000017346 0.000080253 0.000097105 41 1 0.000032998 -0.000063501 -0.000117692 42 1 -0.000074571 0.000131592 -0.000011494 43 1 0.000069722 -0.000140152 0.000021097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158239 RMS 0.000284598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805866 RMS 0.000178126 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= -2.54D-05 DEPred=-3.17D-05 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 5.5537D-01 1.5441D-01 Trust test= 8.02D-01 RLast= 5.15D-02 DXMaxT set to 3.30D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00386 0.00996 0.01041 0.01103 0.01173 Eigenvalues --- 0.01435 0.01538 0.01565 0.01574 0.01640 Eigenvalues --- 0.01767 0.01787 0.01838 0.01901 0.01985 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 0.02376 0.02382 0.02480 Eigenvalues --- 0.02503 0.02556 0.02586 0.02607 0.02706 Eigenvalues --- 0.02956 0.03466 0.04615 0.05227 0.05746 Eigenvalues --- 0.06637 0.09202 0.09291 0.11362 0.12678 Eigenvalues --- 0.13134 0.15715 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16086 Eigenvalues --- 0.16125 0.17801 0.18061 0.20451 0.20802 Eigenvalues --- 0.22011 0.22638 0.23009 0.23184 0.23416 Eigenvalues --- 0.23727 0.24150 0.24290 0.24497 0.24632 Eigenvalues --- 0.24887 0.24993 0.24999 0.25000 0.25113 Eigenvalues --- 0.28990 0.29820 0.30385 0.30690 0.31380 Eigenvalues --- 0.33040 0.33393 0.33960 0.34334 0.34920 Eigenvalues --- 0.34992 0.35054 0.35140 0.35234 0.35267 Eigenvalues --- 0.35379 0.35436 0.35501 0.35530 0.35629 Eigenvalues --- 0.35914 0.35935 0.36036 0.39728 0.41046 Eigenvalues --- 0.41851 0.42465 0.43003 0.45758 0.45925 Eigenvalues --- 0.46693 0.47823 0.48070 0.48416 0.48795 Eigenvalues --- 0.49692 0.51391 0.51800 0.53413 0.54669 Eigenvalues --- 0.55030 0.56446 0.58412 0.58882 0.61164 Eigenvalues --- 0.62102 0.65329 1.29735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.04931709D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05891 0.70529 -0.36351 -0.35623 -0.04446 Iteration 1 RMS(Cart)= 0.00967682 RMS(Int)= 0.00002730 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 -0.00005 -0.00036 -0.00009 -0.00045 3.29491 R2 3.23879 0.00011 -0.00035 0.00047 0.00012 3.23891 R3 2.53705 -0.00055 0.00155 -0.00132 0.00023 2.53729 R4 2.54779 0.00058 -0.00110 0.00116 0.00006 2.54785 R5 1.84595 0.00081 -0.00138 0.00200 0.00061 1.84657 R6 2.60720 -0.00007 -0.00078 0.00010 -0.00068 2.60652 R7 2.56180 -0.00022 0.00040 -0.00072 -0.00031 2.56148 R8 2.49997 -0.00048 0.00098 -0.00105 -0.00007 2.49990 R9 2.55087 0.00048 -0.00139 0.00121 -0.00018 2.55069 R10 2.49597 0.00001 0.00014 0.00003 0.00017 2.49615 R11 2.53314 0.00023 -0.00082 0.00072 -0.00010 2.53305 R12 2.75072 -0.00061 0.00093 -0.00137 -0.00043 2.75029 R13 2.45841 -0.00033 0.00060 -0.00065 -0.00004 2.45837 R14 2.60384 -0.00004 -0.00027 -0.00023 -0.00050 2.60335 R15 2.18865 -0.00036 0.00020 -0.00033 -0.00013 2.18852 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 2.86520 -0.00027 -0.00059 -0.00002 -0.00061 2.86459 R19 2.05444 0.00009 0.00005 -0.00001 0.00004 2.05448 R20 2.06566 0.00015 -0.00020 0.00056 0.00036 2.06602 R21 2.94337 -0.00034 0.00198 -0.00031 0.00167 2.94504 R22 2.78003 0.00017 -0.00090 0.00041 -0.00050 2.77953 R23 2.80409 -0.00016 -0.00123 0.00024 -0.00099 2.80310 R24 2.78409 -0.00019 -0.00273 0.00150 -0.00123 2.78286 R25 2.97754 0.00019 0.00174 0.00021 0.00196 2.97950 R26 2.54337 0.00015 -0.00005 0.00016 0.00010 2.54347 R27 2.04643 0.00006 -0.00019 0.00023 0.00003 2.04647 R28 2.75038 -0.00021 -0.00115 -0.00026 -0.00142 2.74897 R29 2.53996 0.00008 0.00192 -0.00077 0.00115 2.54111 R30 2.05626 0.00012 -0.00013 0.00030 0.00017 2.05643 R31 2.51586 -0.00000 0.00207 -0.00082 0.00126 2.51712 R32 2.79243 0.00007 -0.00007 0.00002 -0.00005 2.79237 R33 2.05091 0.00010 -0.00020 0.00035 0.00015 2.05106 R34 2.58555 -0.00012 0.00022 -0.00022 0.00001 2.58556 R35 2.04095 0.00009 -0.00019 0.00026 0.00007 2.04102 R36 2.78781 -0.00008 0.00025 -0.00028 -0.00003 2.78778 R37 2.64859 -0.00017 0.00027 -0.00050 -0.00023 2.64836 R38 2.64693 -0.00006 -0.00026 -0.00022 -0.00048 2.64645 R39 2.61892 -0.00012 0.00033 -0.00019 0.00014 2.61906 R40 2.04905 0.00014 -0.00030 0.00046 0.00016 2.04921 R41 2.64599 -0.00004 -0.00011 -0.00017 -0.00028 2.64571 R42 2.04830 0.00009 -0.00022 0.00028 0.00006 2.04836 R43 2.64387 -0.00003 -0.00005 -0.00012 -0.00018 2.64370 R44 2.71722 0.00012 -0.00000 0.00041 0.00041 2.71763 R45 2.62109 -0.00007 0.00038 -0.00009 0.00029 2.62138 R46 2.04856 0.00010 -0.00027 0.00031 0.00003 2.04859 R47 2.04723 0.00006 -0.00007 0.00023 0.00015 2.04739 A1 1.55386 0.00003 -0.00019 -0.00012 -0.00031 1.55355 A2 1.87160 0.00003 -0.00074 0.00051 -0.00023 1.87137 A3 1.79271 0.00073 -0.00235 0.00257 0.00022 1.79292 A4 1.79433 0.00008 -0.00123 0.00115 -0.00008 1.79425 A5 1.91267 -0.00006 0.00082 -0.00065 0.00017 1.91284 A6 2.09852 -0.00024 0.00125 -0.00096 0.00029 2.09881 A7 2.27196 0.00030 -0.00208 0.00162 -0.00046 2.27150 A8 1.94892 0.00020 -0.00054 0.00062 0.00008 1.94900 A9 1.99995 -0.00040 0.00189 -0.00199 -0.00010 1.99985 A10 2.15906 0.00018 -0.00086 0.00074 -0.00013 2.15894 A11 2.12417 0.00022 -0.00103 0.00125 0.00022 2.12440 A12 1.92509 -0.00035 0.00087 -0.00107 -0.00020 1.92489 A13 2.21704 0.00012 -0.00036 0.00009 -0.00028 2.21677 A14 2.14105 0.00023 -0.00049 0.00097 0.00048 2.14153 A15 1.92765 -0.00076 0.00075 -0.00223 -0.00148 1.92617 A16 1.88719 0.00024 -0.00136 0.00136 -0.00001 1.88718 A17 1.90331 0.00021 0.00146 -0.00102 0.00044 1.90374 A18 1.96182 0.00015 -0.00090 0.00080 -0.00010 1.96172 A19 1.87433 0.00020 0.00064 0.00010 0.00074 1.87507 A20 1.90896 -0.00005 -0.00049 0.00093 0.00044 1.90940 A21 1.98272 -0.00012 0.00224 -0.00255 -0.00033 1.98239 A22 2.00745 0.00011 0.00065 -0.00108 -0.00044 2.00701 A23 1.99913 0.00025 -0.00049 0.00214 0.00163 2.00077 A24 2.11826 -0.00016 -0.00448 0.00294 -0.00154 2.11672 A25 2.10367 -0.00008 0.00061 0.00006 0.00068 2.10435 A26 2.03751 0.00001 0.00087 -0.00169 -0.00081 2.03669 A27 2.14997 -0.00026 -0.00199 0.00185 -0.00014 2.14983 A28 1.94285 0.00022 0.00077 0.00032 0.00108 1.94394 A29 2.07528 0.00001 0.00021 -0.00044 -0.00023 2.07505 A30 2.10582 -0.00017 0.00025 -0.00037 -0.00012 2.10570 A31 2.10082 -0.00020 -0.00115 0.00018 -0.00099 2.09983 A32 2.08401 0.00016 0.00064 0.00017 0.00082 2.08483 A33 2.09828 0.00004 0.00052 -0.00036 0.00017 2.09845 A34 2.10997 0.00012 -0.00127 0.00073 -0.00054 2.10943 A35 2.07429 -0.00002 -0.00023 -0.00013 -0.00036 2.07393 A36 2.08202 -0.00009 0.00153 -0.00074 0.00078 2.08280 A37 2.00804 0.00041 0.00221 0.00071 0.00291 2.01095 A38 2.06932 -0.00021 -0.00058 -0.00046 -0.00104 2.06828 A39 2.18475 -0.00017 -0.00106 -0.00023 -0.00130 2.18345 A40 2.16535 -0.00048 -0.00466 0.00046 -0.00420 2.16115 A41 2.06470 -0.00033 -0.00184 0.00111 -0.00074 2.06396 A42 2.13258 0.00016 -0.00084 -0.00066 -0.00151 2.13107 A43 2.07584 0.00016 0.00315 -0.00051 0.00262 2.07846 A44 2.18292 0.00022 0.00031 0.00037 0.00068 2.18360 A45 2.03190 -0.00003 -0.00056 0.00100 0.00044 2.03233 A46 2.13149 0.00019 -0.00098 0.00008 -0.00089 2.13060 A47 1.93780 -0.00003 -0.00144 0.00022 -0.00122 1.93657 A48 1.94833 -0.00013 0.00117 -0.00102 0.00014 1.94847 A49 1.99285 -0.00010 0.00041 -0.00017 0.00024 1.99310 A50 2.19264 0.00020 -0.00011 0.00053 0.00042 2.19306 A51 2.09764 -0.00010 -0.00032 -0.00034 -0.00067 2.09697 A52 1.93195 -0.00007 0.00018 0.00006 0.00024 1.93218 A53 2.09975 0.00015 -0.00113 0.00084 -0.00029 2.09946 A54 2.25148 -0.00008 0.00096 -0.00090 0.00005 2.25153 A55 1.99715 -0.00006 0.00011 -0.00038 -0.00026 1.99688 A56 2.07893 -0.00003 0.00013 -0.00025 -0.00012 2.07881 A57 2.20709 0.00010 -0.00025 0.00063 0.00038 2.20747 A58 2.11571 0.00011 -0.00028 0.00063 0.00036 2.11607 A59 2.08789 -0.00007 0.00015 -0.00032 -0.00016 2.08772 A60 2.07958 -0.00004 0.00012 -0.00031 -0.00019 2.07939 A61 2.10632 0.00006 -0.00010 0.00026 0.00016 2.10648 A62 2.10139 -0.00010 0.00045 -0.00068 -0.00024 2.10115 A63 2.07544 0.00004 -0.00035 0.00043 0.00008 2.07552 A64 2.08649 0.00011 -0.00041 0.00062 0.00021 2.08670 A65 2.10176 0.00006 -0.00037 0.00057 0.00020 2.10195 A66 2.09492 -0.00016 0.00078 -0.00119 -0.00041 2.09452 A67 2.10125 -0.00025 0.00081 -0.00132 -0.00050 2.10074 A68 2.09065 -0.00004 -0.00027 0.00031 0.00004 2.09069 A69 2.09129 0.00029 -0.00054 0.00100 0.00046 2.09175 A70 2.08633 0.00019 -0.00069 0.00105 0.00036 2.08669 A71 2.09454 -0.00018 0.00091 -0.00128 -0.00037 2.09417 A72 2.10231 -0.00001 -0.00022 0.00022 0.00001 2.10232 A73 2.10637 -0.00007 0.00026 -0.00030 -0.00004 2.10634 A74 2.07917 -0.00009 0.00064 -0.00089 -0.00025 2.07892 A75 2.09764 0.00016 -0.00090 0.00119 0.00028 2.09793 A76 3.13518 0.00059 0.00342 0.01133 0.01475 3.14993 A77 3.14170 -0.00001 -0.00002 -0.00025 -0.00028 3.14142 D1 0.00736 0.00010 0.00252 -0.00166 0.00087 0.00823 D2 3.13732 0.00008 0.00063 0.00019 0.00081 3.13813 D3 -0.00878 -0.00010 -0.00229 0.00144 -0.00086 -0.00964 D4 3.12817 -0.00004 -0.00093 0.00045 -0.00048 3.12769 D5 -0.88645 0.00002 -0.00293 -0.00145 -0.00438 -0.89082 D6 1.66483 -0.00028 -0.00693 -0.00143 -0.00835 1.65648 D7 2.88359 -0.00002 -0.00638 -0.00098 -0.00736 2.87623 D8 -0.00764 0.00005 -0.00030 0.00126 0.00096 -0.00668 D9 3.13444 -0.00001 -0.00094 0.00083 -0.00012 3.13432 D10 0.00574 0.00000 0.00171 -0.00191 -0.00020 0.00554 D11 -3.13445 0.00006 -0.00220 0.00346 0.00125 -3.13320 D12 -0.00225 0.00008 0.00220 -0.00112 0.00108 -0.00117 D13 3.13164 0.00005 0.00045 -0.00044 0.00001 3.13165 D14 0.00625 -0.00009 -0.00117 -0.00011 -0.00128 0.00496 D15 -3.13583 -0.00003 -0.00054 0.00031 -0.00023 -3.13606 D16 -0.00237 -0.00005 -0.00257 0.00201 -0.00057 -0.00294 D17 3.13790 -0.00011 0.00113 -0.00308 -0.00195 3.13594 D18 -3.13526 -0.00001 -0.00061 0.00125 0.00064 -3.13462 D19 0.00501 -0.00007 0.00310 -0.00384 -0.00074 0.00426 D20 -0.83421 0.00001 0.00717 0.00019 0.00736 -0.82685 D21 -2.98744 0.00014 0.00871 -0.00028 0.00843 -2.97901 D22 1.22160 -0.00006 0.00926 -0.00161 0.00766 1.22925 D23 2.29790 -0.00003 0.00502 0.00102 0.00604 2.30393 D24 0.14467 0.00010 0.00656 0.00055 0.00711 0.15178 D25 -1.92949 -0.00010 0.00711 -0.00078 0.00634 -1.92315 D26 -0.00373 -0.00007 -0.00199 0.00137 -0.00062 -0.00435 D27 -3.13438 -0.00005 -0.00021 -0.00037 -0.00057 -3.13496 D28 -0.00334 -0.00001 0.00015 -0.00022 -0.00007 -0.00341 D29 -3.13802 0.00001 0.00125 -0.00086 0.00039 -3.13763 D30 1.19841 -0.00010 0.00370 -0.00276 0.00094 1.19935 D31 -1.31122 0.00011 0.00586 -0.00110 0.00475 -1.30647 D32 -2.61302 0.00007 0.00699 -0.00253 0.00447 -2.60855 D33 -2.97546 -0.00022 0.00187 -0.00205 -0.00017 -2.97564 D34 0.79809 -0.00000 0.00403 -0.00039 0.00363 0.80173 D35 -0.50371 -0.00005 0.00516 -0.00182 0.00335 -0.50035 D36 -0.87511 -0.00005 0.00114 -0.00034 0.00080 -0.87431 D37 2.89845 0.00017 0.00330 0.00132 0.00461 2.90306 D38 1.59664 0.00012 0.00443 -0.00011 0.00433 1.60097 D39 -0.04033 0.00025 -0.00017 0.00255 0.00237 -0.03796 D40 -2.56539 0.00024 0.00014 0.00164 0.00178 -2.56361 D41 2.46105 -0.00005 -0.00187 0.00041 -0.00146 2.45959 D42 -0.06401 -0.00006 -0.00156 -0.00050 -0.00205 -0.06606 D43 0.07393 -0.00002 -0.00212 0.00196 -0.00015 0.07377 D44 2.66403 0.00004 0.00015 0.00241 0.00256 2.66659 D45 -2.39198 -0.00006 -0.00642 0.00340 -0.00301 -2.39500 D46 0.19812 -0.00000 -0.00415 0.00385 -0.00030 0.19781 D47 -2.89567 0.00015 0.00267 0.00032 0.00300 -2.89267 D48 0.25933 0.00016 0.00203 0.00157 0.00360 0.26293 D49 -0.30029 0.00001 0.00142 0.00177 0.00319 -0.29710 D50 2.85470 0.00002 0.00078 0.00301 0.00379 2.85850 D51 2.26899 0.00004 0.00348 0.00087 0.00436 2.27335 D52 -0.85920 0.00005 0.00285 0.00212 0.00496 -0.85424 D53 0.10079 -0.00001 -0.00346 -0.00111 -0.00458 0.09622 D54 3.09384 0.00000 -0.00036 -0.00159 -0.00194 3.09190 D55 -2.45328 0.00003 -0.00326 -0.00132 -0.00458 -2.45785 D56 0.53977 0.00004 -0.00016 -0.00180 -0.00194 0.53782 D57 1.27203 -0.00007 -0.00536 -0.00038 -0.00574 1.26629 D58 -2.01811 -0.00006 -0.00225 -0.00087 -0.00311 -2.02122 D59 -0.19462 -0.00007 -0.00035 -0.00214 -0.00248 -0.19710 D60 -2.55167 -0.00002 0.00070 -0.00082 -0.00012 -2.55179 D61 2.32027 0.00010 0.00208 -0.00290 -0.00081 2.31946 D62 -0.03678 0.00015 0.00313 -0.00158 0.00155 -0.03524 D63 3.13644 0.00002 0.00075 -0.00035 0.00038 3.13681 D64 -0.20392 0.00005 0.00091 -0.00124 -0.00034 -0.20426 D65 -0.01866 0.00000 0.00138 -0.00160 -0.00023 -0.01889 D66 2.92416 0.00004 0.00155 -0.00249 -0.00094 2.92322 D67 -2.82654 0.00009 -0.00325 0.00008 -0.00319 -2.82973 D68 0.52273 -0.00002 -0.00581 0.00001 -0.00581 0.51691 D69 0.50973 0.00004 -0.00328 0.00085 -0.00246 0.50727 D70 -2.42418 -0.00007 -0.00584 0.00077 -0.00509 -2.42927 D71 -0.27201 -0.00005 0.00439 -0.00087 0.00350 -0.26851 D72 2.64617 0.00006 0.00725 -0.00081 0.00641 2.65259 D73 2.72420 -0.00000 0.00073 0.00101 0.00175 2.72594 D74 -0.26280 0.00003 -0.00243 0.00135 -0.00108 -0.26388 D75 -0.13730 0.00010 0.00657 -0.00014 0.00643 -0.13087 D76 2.99201 0.00008 0.00457 0.00180 0.00638 2.99839 D77 1.18049 0.00003 0.00692 -0.00025 0.00667 1.18716 D78 -1.97338 0.00001 0.00492 0.00170 0.00662 -1.96676 D79 -2.74976 0.00002 0.00486 -0.00109 0.00376 -2.74600 D80 0.37955 0.00000 0.00286 0.00085 0.00371 0.38326 D81 0.00882 0.00008 0.00174 -0.00102 0.00072 0.00955 D82 -3.14027 0.00006 0.00055 -0.00033 0.00022 -3.14005 D83 -3.12761 0.00001 0.00023 0.00007 0.00030 -3.12731 D84 0.00648 -0.00001 -0.00096 0.00076 -0.00020 0.00628 D85 -3.01592 -0.00002 -0.00092 0.00016 -0.00076 -3.01669 D86 0.12621 -0.00001 -0.00095 0.00033 -0.00062 0.12559 D87 0.13349 0.00000 0.00032 -0.00056 -0.00024 0.13325 D88 -3.00756 0.00001 0.00029 -0.00039 -0.00009 -3.00766 D89 -3.13353 0.00000 0.00013 -0.00007 0.00006 -3.13347 D90 0.01692 0.00000 0.00001 0.00011 0.00012 0.01705 D91 0.00752 -0.00001 0.00016 -0.00024 -0.00008 0.00744 D92 -3.12521 -0.00001 0.00004 -0.00006 -0.00002 -3.12523 D93 3.13519 -0.00001 -0.00013 0.00002 -0.00012 3.13507 D94 -0.00494 -0.00001 0.00001 -0.00010 -0.00009 -0.00503 D95 -0.00587 0.00000 -0.00016 0.00018 0.00002 -0.00585 D96 3.13719 0.00000 -0.00002 0.00007 0.00005 3.13723 D97 -0.00396 0.00000 -0.00007 0.00013 0.00006 -0.00390 D98 -3.14111 0.00000 -0.00011 0.00018 0.00007 -3.14104 D99 3.12890 0.00000 0.00005 -0.00005 0.00000 3.12890 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 -3.14036 -0.00000 -0.00007 -0.00005 -0.00012 -3.14048 D103 3.13584 0.00000 0.00001 -0.00001 0.00000 3.13585 D104 -0.00319 -0.00000 -0.00003 -0.00010 -0.00012 -0.00332 D105 0.00295 -0.00000 0.00003 -0.00009 -0.00007 0.00288 D106 -3.13993 -0.00000 0.00010 -0.00013 -0.00003 -3.13996 D107 -3.14120 0.00000 0.00007 -0.00001 0.00006 -3.14114 D108 -0.00089 0.00000 0.00014 -0.00004 0.00010 -0.00079 D109 0.00070 0.00000 0.00007 -0.00002 0.00005 0.00075 D110 3.14081 0.00000 -0.00008 0.00010 0.00002 3.14083 D111 -3.13961 0.00000 -0.00001 0.00002 0.00001 -3.13960 D112 0.00051 0.00000 -0.00015 0.00013 -0.00001 0.00049 Item Value Threshold Converged? Maximum Force 0.000806 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.052143 0.000006 NO RMS Displacement 0.009677 0.000004 NO Predicted change in Energy=-2.034498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604711 5.318453 7.276586 2 9 0 -1.125992 7.947968 3.850050 3 9 0 3.873391 9.616708 3.841787 4 8 0 3.105213 5.627624 4.899924 5 1 0 3.260646 5.383440 3.966620 6 7 0 5.293290 7.429951 0.957842 7 7 0 4.374840 6.033734 2.467425 8 7 0 4.964110 7.076724 3.089358 9 7 0 2.045952 7.546283 8.474042 10 7 0 -0.359780 9.403454 15.457681 11 6 0 4.595322 6.291585 1.190833 12 6 0 5.503096 7.897918 2.177279 13 6 0 4.933597 7.177300 4.540949 14 6 0 3.529942 6.930435 5.057362 15 6 0 2.413851 8.008701 4.914374 16 6 0 1.053806 7.519760 4.580462 17 6 0 0.107042 8.379301 4.160464 18 6 0 0.340448 9.810252 4.278896 19 6 0 1.629592 10.187608 4.216275 20 6 0 2.655198 9.348875 4.353732 21 6 0 3.060031 7.583985 6.288417 22 6 0 2.276030 6.925761 7.354045 23 6 0 0.975420 5.537241 8.855753 24 6 0 1.309127 6.771528 9.342784 25 6 0 0.949620 7.319431 10.664470 26 6 0 0.332105 6.522691 11.638097 27 6 0 -0.009432 7.051767 12.872711 28 6 0 0.270500 8.395283 13.149743 29 6 0 0.892167 9.200680 12.189524 30 6 0 1.227657 8.660534 10.956665 31 6 0 -0.080525 8.948983 14.429722 32 1 0 4.239501 5.636129 0.409312 33 1 0 6.024507 8.805467 2.444780 34 1 0 0.824681 6.466998 4.689831 35 1 0 -0.482861 10.446019 4.598555 36 1 0 3.686735 8.376837 6.684224 37 1 0 0.399470 4.753882 9.326028 38 1 0 0.121308 5.477799 11.438908 39 1 0 -0.486453 6.431575 13.622877 40 1 0 1.107455 10.239799 12.411077 41 1 0 1.708751 9.274994 10.205126 42 1 0 5.311225 8.157834 4.820094 43 1 0 5.579705 6.404710 4.966316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110014 0.000000 3 F 5.951449 5.270539 0.000000 4 O 2.827652 4.938555 4.197921 0.000000 5 H 3.701651 5.082616 4.279205 0.977160 0.000000 6 N 7.615153 7.059773 3.887821 4.855520 4.168044 7 N 5.595826 5.986242 3.870145 2.773793 1.977850 8 N 5.648890 6.198956 2.864844 2.972127 2.557066 9 N 2.567455 5.621733 5.392957 4.192566 5.144923 10 N 9.352902 11.723591 12.365040 11.735813 12.700885 11 C 6.850338 6.522919 4.313372 4.051991 3.211087 12 C 6.917657 6.837066 2.894955 4.279822 3.814829 13 C 4.692601 6.147348 2.750195 2.423499 2.519236 14 C 3.351112 4.916370 2.968441 1.379311 1.911918 15 C 3.670448 3.696885 2.422062 2.479459 2.916727 16 C 3.523966 2.338458 3.590667 2.809004 3.132221 17 C 4.617578 1.342675 3.977199 4.136128 4.354076 18 C 5.546239 2.408828 3.565137 5.052126 5.312413 19 C 5.751069 3.569782 2.345378 4.841311 5.079635 20 C 5.088310 4.063697 1.348264 3.787948 4.030024 21 C 2.868287 4.858076 3.283217 2.399438 3.205213 22 C 1.743591 4.989653 4.704117 2.897484 3.850049 23 C 1.713956 5.940083 7.083794 4.493637 5.399031 24 C 2.543221 6.122412 6.703093 4.926809 5.885436 25 C 3.988837 7.151191 7.770131 6.382694 7.345074 26 C 4.700265 8.050536 9.104729 7.341270 8.290103 27 C 6.076714 9.135550 10.159371 8.677242 9.633026 28 C 6.763208 9.414593 10.055385 9.151779 10.116419 29 C 6.302092 8.671163 8.873866 8.414426 9.370015 30 C 4.985445 7.520065 7.650861 7.029074 7.983303 31 C 8.196836 10.678225 11.321823 10.582883 11.547859 32 H 7.362234 6.780251 5.268864 4.631660 3.698168 33 H 7.418909 7.337555 2.690174 4.964745 4.654588 34 H 2.935798 2.589136 4.464805 2.439163 2.762437 35 H 6.149938 2.685913 4.498598 6.015150 6.327945 36 H 3.746923 5.601679 3.106698 3.328674 4.065385 37 H 2.443678 6.520395 8.111233 5.260691 6.107859 38 H 4.421628 8.077638 9.430001 7.189189 8.105519 39 H 6.774025 9.910429 11.172423 9.467645 10.410699 40 H 7.129510 9.139582 9.026150 9.037733 9.976438 41 H 4.923554 7.084049 6.730120 6.587760 7.514754 42 H 5.275859 6.513278 2.269970 3.357801 3.553949 43 H 4.724180 6.970944 3.806968 2.594491 2.724045 6 7 8 9 10 6 N 0.000000 7 N 2.252069 0.000000 8 N 2.185518 1.349766 0.000000 9 N 8.188528 6.617474 6.142552 0.000000 10 N 15.687486 14.230895 13.665024 7.616288 0.000000 11 C 1.355478 1.320905 2.087306 7.817845 15.420108 12 C 1.322889 2.198256 1.340431 7.191990 14.594829 13 C 3.609967 2.432993 1.455390 4.893247 12.334936 14 C 4.490543 2.868047 2.439524 3.775606 11.375957 15 C 4.927501 3.705878 3.271557 3.608382 10.990891 16 C 5.577155 4.207429 4.208342 4.018087 11.129259 17 C 6.168891 5.155789 5.141506 4.802109 11.353146 18 C 6.420738 5.815482 5.501402 5.062959 11.208079 19 C 5.625366 5.277265 4.697504 5.027777 11.442976 20 C 4.708913 4.183955 3.477410 4.538444 11.506118 21 C 5.781539 4.328045 3.757234 2.409717 9.953943 22 C 7.090097 5.392566 5.043423 1.300914 8.874422 23 C 9.198008 7.253502 7.178507 2.308245 7.766326 24 C 9.306681 7.563960 7.249647 1.377631 6.863253 25 C 10.634769 8.976452 8.576559 2.459956 5.388186 26 C 11.811194 10.034141 9.738755 3.741157 4.833914 27 C 13.047068 11.337027 10.975005 4.880311 3.512156 28 C 13.221299 11.684795 11.179442 5.072989 2.596196 29 C 12.192458 10.801748 10.193377 4.227654 3.505615 30 C 10.863709 9.427196 8.852347 2.841580 4.830220 31 C 14.583446 13.093720 12.552193 6.477623 1.158113 32 H 2.151547 2.100533 3.127782 8.573227 16.180220 33 H 2.153534 3.225588 2.128021 7.332560 14.506974 34 H 5.901143 4.210752 4.479749 4.120269 11.223739 35 H 7.464273 6.899799 6.580221 5.461022 10.909752 36 H 6.022380 4.872885 4.030514 2.566211 9.716057 37 H 10.056707 8.030070 8.070166 3.351759 7.732537 38 H 11.849600 9.944299 9.783878 4.095522 5.638506 39 H 13.957266 12.175161 11.877704 5.845181 3.494941 40 H 12.513715 11.280204 10.572288 4.861692 3.483396 41 H 10.087881 8.802602 8.127970 2.469574 5.646650 42 H 3.930283 3.305098 2.069960 4.938354 12.118998 43 H 4.147410 2.798889 2.086511 5.108301 12.423312 11 12 13 14 15 11 C 0.000000 12 C 2.092232 0.000000 13 C 3.481695 2.535854 0.000000 14 C 4.061184 3.622740 1.515874 0.000000 15 C 4.644573 4.128850 2.679514 1.558449 0.000000 16 C 5.053745 5.070944 3.895076 2.589592 1.483335 17 C 5.772514 5.769068 4.988507 3.823596 2.455014 18 C 6.326223 5.892941 5.300766 4.367176 2.819294 19 C 5.755679 4.940063 4.481497 3.863669 2.418686 20 C 4.807809 3.866878 3.153076 2.666294 1.472628 21 C 5.478392 4.792554 2.594087 1.470864 1.576682 22 C 6.615624 6.177212 3.878072 2.616691 2.672779 23 C 8.510213 8.406823 6.080666 4.784804 4.869463 24 C 8.802484 8.378699 6.029847 4.829297 4.728829 25 C 10.202814 9.648897 7.306832 6.184581 5.973498 26 C 11.285998 10.869106 8.483616 7.327925 7.193771 27 C 12.579663 12.062181 9.688527 8.580301 8.373956 28 C 12.889732 12.166447 9.866068 8.846264 8.518492 29 C 11.964422 11.099681 8.884139 7.935969 7.527559 30 C 10.598329 9.794825 7.556149 6.564719 6.192029 31 C 14.289629 13.505700 11.228006 10.244567 9.881695 32 H 1.080281 3.136569 4.464012 4.876789 5.409037 33 H 3.151913 1.080311 2.869658 4.069912 4.446410 34 H 5.146989 5.499820 4.172516 2.769168 2.225473 35 H 7.393229 6.941691 6.326599 5.354664 3.798842 36 H 5.945684 4.882734 2.754484 2.182509 2.210911 37 H 9.281762 9.329340 7.023407 5.723526 5.840742 38 H 11.211694 10.981730 8.580691 7.379231 7.364153 39 H 13.431298 13.001022 10.602569 9.473560 9.313276 40 H 12.395463 11.381419 9.271310 8.420063 7.930008 41 H 9.924238 8.985528 6.847105 5.942488 5.485683 42 H 4.143301 2.662489 1.087186 2.176184 2.902741 43 H 3.903343 3.164533 1.093292 2.118066 3.549383 16 17 18 19 20 16 C 0.000000 17 C 1.345947 0.000000 18 C 2.417886 1.454691 0.000000 19 C 2.753466 2.364582 1.344697 0.000000 20 C 2.441623 2.733226 2.361469 1.332004 0.000000 21 C 2.635559 3.725702 4.048526 3.621986 2.649855 22 C 3.088597 4.125076 4.639322 4.571994 3.875194 23 C 4.713240 5.556719 6.293602 6.601410 6.133384 24 C 4.827499 5.557552 5.984575 6.168743 5.774536 25 C 6.088197 6.643445 6.881194 7.089995 6.844930 26 C 7.164161 7.707960 8.060146 8.378456 8.151445 27 C 8.373224 8.813578 9.032458 9.351673 9.216830 28 C 8.649433 8.990780 8.983260 9.212298 9.163293 29 C 7.794193 8.109062 7.953239 8.067870 8.033049 30 C 6.479780 6.893709 6.833856 6.922887 6.790465 31 C 10.016851 10.286758 10.195993 10.429439 10.448429 32 H 5.576308 6.218790 6.899246 6.482326 5.643842 33 H 5.560759 6.175886 6.056574 4.935968 3.910451 34 H 1.082944 2.110009 3.403042 3.836023 3.430593 35 H 3.305248 2.193452 1.088219 2.162261 3.333328 36 H 3.477457 4.379906 4.363246 3.688022 2.727658 37 H 5.531603 6.317613 7.144501 7.559640 7.136245 38 H 7.216469 7.835474 8.371614 8.753493 8.462005 39 H 9.236980 9.679005 9.970416 10.347444 10.212622 40 H 8.289754 8.516743 8.179559 8.211586 8.252883 41 H 5.928460 6.317094 6.105649 6.058504 5.927902 42 H 4.311633 5.250493 5.266118 4.247235 2.947974 43 H 4.677176 5.873538 6.286499 5.520532 4.194771 21 22 23 24 25 21 C 0.000000 22 C 1.477660 0.000000 23 C 3.889214 2.423779 0.000000 24 C 3.613158 2.216703 1.368220 0.000000 25 C 4.865560 3.587932 2.539355 1.475228 0.000000 26 C 6.098115 4.721695 3.020994 2.506981 1.401452 27 C 7.284078 5.974520 4.404506 3.778560 2.422344 28 C 7.451006 6.306486 5.206119 4.267115 2.791997 29 C 6.491256 5.520162 4.953963 3.765443 2.422434 30 C 5.129239 4.133690 3.772587 2.485878 1.400443 31 C 8.832166 7.727353 6.619980 5.705207 4.230102 32 H 6.304694 7.331281 9.055737 9.470118 10.900692 33 H 5.005365 6.456412 8.790629 8.599661 9.773745 34 H 2.966468 3.068374 4.271074 4.688006 6.036437 35 H 4.857875 5.253230 6.659310 6.262652 6.973011 36 H 1.085373 2.131753 4.486655 3.911263 4.944924 37 H 4.931040 3.482421 1.080059 2.213290 2.945527 38 H 6.292827 4.839992 2.721347 2.734663 2.162743 39 H 8.227995 6.868317 5.065805 4.653909 3.406283 40 H 6.953623 6.158083 5.896763 4.635083 3.406479 41 H 4.475050 3.737561 4.040963 2.677811 2.147442 42 H 2.748299 4.141415 6.477134 6.196237 7.340521 43 H 3.080162 4.109381 6.089308 6.125836 7.398876 26 27 28 29 30 26 C 0.000000 27 C 1.385944 0.000000 28 C 2.407379 1.400051 0.000000 29 C 2.790944 2.428466 1.398984 0.000000 30 C 2.415934 2.791012 2.407509 1.387174 0.000000 31 C 3.721603 2.455355 1.438105 2.455192 3.722454 32 H 11.922220 13.243631 13.626610 12.754766 11.378264 33 H 11.051315 12.174794 12.160308 11.020760 9.771538 34 H 6.965926 8.246043 8.694569 7.982667 6.651857 35 H 8.100112 8.955821 8.825865 7.814370 6.821978 36 H 6.263566 7.329040 7.312588 6.228696 4.937743 37 H 2.911852 4.245755 5.281783 5.311908 4.313560 38 H 1.084393 2.133134 3.385399 3.875240 3.403875 39 H 2.148882 1.083945 2.157077 3.409256 3.874934 40 H 3.874992 3.409412 2.156006 1.084068 2.150312 41 H 3.394663 3.874390 3.393116 2.147131 1.083432 42 H 8.599447 9.714804 9.739012 8.655871 7.388216 43 H 8.489045 9.704031 9.955829 9.053463 7.740371 31 32 33 34 35 31 C 0.000000 32 H 15.040264 0.000000 33 H 13.451054 4.168223 0.000000 34 H 10.091835 5.538428 6.127551 0.000000 35 H 9.952629 7.936341 7.048119 4.189344 0.000000 36 H 8.632053 6.869611 4.860225 3.976989 5.100692 37 H 6.623968 9.748437 9.767700 4.960836 7.451706 38 H 4.586374 11.774403 11.261237 6.857352 8.475768 39 H 2.674531 14.055806 13.152103 9.028823 9.876950 40 H 2.674403 13.230490 11.205435 8.598351 7.975408 41 H 4.599457 10.751930 8.892084 6.251792 6.132544 42 H 11.047255 5.192552 2.563263 4.796350 6.233482 43 H 11.316695 4.811772 3.509932 4.763463 7.295350 36 37 38 39 40 36 H 0.000000 37 H 5.559770 0.000000 38 H 6.612390 2.250708 0.000000 39 H 8.327331 4.697065 2.459428 0.000000 40 H 6.551348 6.333565 4.959258 4.302507 0.000000 41 H 4.137131 4.788265 4.296613 4.958324 2.481659 42 H 2.482320 7.484362 8.827600 10.680919 8.923524 43 H 3.228595 6.969015 8.517494 10.570480 9.493861 41 42 43 41 H 0.000000 42 H 6.574529 0.000000 43 H 7.118141 1.779580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266791 0.0637527 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5919502595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-121980.chk" B after Tr= 0.011109 -0.006713 0.005428 Rot= 1.000000 0.000154 0.000045 -0.000300 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 3.55D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2269 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3298 2684. Error on total polarization charges = 0.01006 SCF Done: E(RM062X) = -1754.22371720 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000150990 0.000101149 0.000026535 2 9 0.000526130 0.000263934 0.000068021 3 9 0.000569165 0.000040983 -0.000106698 4 8 0.000012483 0.000030258 0.000477511 5 1 0.000009644 -0.000079429 -0.000605083 6 7 -0.000157566 -0.000253532 0.001032523 7 7 -0.000077322 -0.000104873 -0.000323661 8 7 -0.000018732 0.000423000 0.000788702 9 7 0.000073000 -0.000200614 -0.000348003 10 7 -0.000064195 -0.000377495 -0.000090690 11 6 -0.000109359 -0.000162356 -0.000505148 12 6 0.000290819 0.000235887 -0.000707190 13 6 0.000305197 -0.000167203 -0.000243081 14 6 -0.000324074 0.000248156 0.000177983 15 6 -0.000133271 -0.000003266 -0.000114942 16 6 0.000447195 -0.000115303 0.000086738 17 6 -0.000937568 -0.000077768 -0.000203690 18 6 0.000343400 -0.000352556 0.000136971 19 6 0.000090257 0.000117680 -0.000179031 20 6 -0.000668858 -0.000010791 0.000206033 21 6 0.000114419 -0.000082065 -0.000123762 22 6 -0.000018840 0.000312483 0.000142097 23 6 -0.000069814 -0.000055568 -0.000017265 24 6 -0.000116712 -0.000103616 0.000131263 25 6 -0.000037257 -0.000287859 -0.000006194 26 6 -0.000045723 0.000156194 0.000209220 27 6 0.000150721 -0.000152211 -0.000461782 28 6 -0.000190967 -0.000131588 0.000384182 29 6 0.000049927 -0.000298448 -0.000318180 30 6 0.000006275 0.000397831 0.000244643 31 6 0.000203248 0.000673190 -0.000047009 32 1 -0.000014587 -0.000050084 -0.000048455 33 1 -0.000045348 0.000093303 -0.000005895 34 1 -0.000060615 -0.000010550 0.000104613 35 1 -0.000115657 0.000029987 0.000002310 36 1 0.000016618 0.000006003 0.000060539 37 1 -0.000060513 0.000022302 0.000131128 38 1 -0.000006512 -0.000083325 -0.000066316 39 1 -0.000029874 -0.000002850 0.000076538 40 1 -0.000007101 0.000080096 0.000070696 41 1 0.000004898 -0.000050251 -0.000037872 42 1 -0.000013833 0.000044663 -0.000005942 43 1 -0.000040089 -0.000063500 0.000007642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032523 RMS 0.000262021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716176 RMS 0.000136555 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= -1.34D-05 DEPred=-2.03D-05 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.5537D-01 1.1332D-01 Trust test= 6.57D-01 RLast= 3.78D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00236 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 0.02045 Eigenvalues --- 0.02091 0.02100 0.02105 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02274 0.02334 0.02381 0.02459 0.02498 Eigenvalues --- 0.02539 0.02569 0.02576 0.02683 0.02909 Eigenvalues --- 0.03148 0.04511 0.04940 0.05498 0.06004 Eigenvalues --- 0.07155 0.09191 0.09290 0.11302 0.12715 Eigenvalues --- 0.13105 0.15727 0.15907 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16055 Eigenvalues --- 0.16157 0.17836 0.18041 0.20423 0.20884 Eigenvalues --- 0.22009 0.22741 0.22928 0.23221 0.23421 Eigenvalues --- 0.23665 0.23927 0.24245 0.24495 0.24644 Eigenvalues --- 0.24882 0.24980 0.24995 0.25000 0.26026 Eigenvalues --- 0.29216 0.29737 0.30380 0.31218 0.32010 Eigenvalues --- 0.33052 0.33377 0.33841 0.34385 0.34899 Eigenvalues --- 0.35003 0.35075 0.35134 0.35225 0.35259 Eigenvalues --- 0.35359 0.35437 0.35464 0.35551 0.35630 Eigenvalues --- 0.35913 0.35936 0.36028 0.39744 0.40855 Eigenvalues --- 0.41839 0.41989 0.42500 0.45723 0.46117 Eigenvalues --- 0.46716 0.47743 0.47929 0.48631 0.49007 Eigenvalues --- 0.50018 0.51030 0.51439 0.52991 0.54455 Eigenvalues --- 0.54815 0.56652 0.57836 0.58543 0.61838 Eigenvalues --- 0.62866 0.65508 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.61939473D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78655 0.47324 0.22596 -0.29431 -0.23508 RFO-DIIS coefs: 0.04365 Iteration 1 RMS(Cart)= 0.00562059 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29491 -0.00001 -0.00027 0.00003 -0.00024 3.29467 R2 3.23891 0.00008 -0.00007 0.00026 0.00019 3.23910 R3 2.53729 -0.00058 0.00061 -0.00095 -0.00033 2.53695 R4 2.54785 0.00056 -0.00045 0.00090 0.00045 2.54829 R5 1.84657 0.00060 -0.00016 0.00107 0.00090 1.84747 R6 2.60652 0.00006 -0.00058 0.00027 -0.00031 2.60621 R7 2.56148 -0.00016 -0.00018 -0.00022 -0.00040 2.56108 R8 2.49990 -0.00038 0.00001 -0.00043 -0.00042 2.49948 R9 2.55069 0.00056 -0.00104 0.00130 0.00026 2.55095 R10 2.49615 -0.00005 0.00025 -0.00015 0.00010 2.49625 R11 2.53305 0.00026 -0.00009 0.00033 0.00024 2.53329 R12 2.75029 -0.00025 0.00056 -0.00099 -0.00043 2.74986 R13 2.45837 -0.00030 0.00021 -0.00043 -0.00022 2.45815 R14 2.60335 0.00018 -0.00060 0.00036 -0.00024 2.60311 R15 2.18852 -0.00021 0.00001 -0.00016 -0.00015 2.18837 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 2.86445 R19 2.05448 0.00003 0.00012 -0.00006 0.00006 2.05455 R20 2.06602 0.00003 0.00017 0.00012 0.00029 2.06631 R21 2.94504 -0.00019 0.00136 -0.00087 0.00049 2.94553 R22 2.77953 -0.00002 -0.00036 0.00014 -0.00023 2.77930 R23 2.80310 -0.00014 -0.00052 0.00002 -0.00050 2.80260 R24 2.78286 -0.00005 -0.00131 0.00087 -0.00044 2.78242 R25 2.97950 -0.00001 0.00095 0.00008 0.00104 2.98053 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 2.74897 -0.00011 -0.00063 -0.00012 -0.00075 2.74822 R29 2.54111 0.00002 0.00087 -0.00044 0.00042 2.54153 R30 2.05643 0.00010 -0.00004 0.00023 0.00019 2.05663 R31 2.51712 -0.00013 0.00099 -0.00058 0.00041 2.51754 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 2.58556 -0.00009 0.00015 -0.00020 -0.00005 2.58552 R35 2.04102 0.00007 -0.00011 0.00021 0.00011 2.04112 R36 2.78778 -0.00007 0.00010 -0.00019 -0.00010 2.78768 R37 2.64836 -0.00008 -0.00007 -0.00017 -0.00024 2.64812 R38 2.64645 0.00019 -0.00050 0.00031 -0.00019 2.64627 R39 2.61906 -0.00021 0.00035 -0.00039 -0.00004 2.61902 R40 2.04921 0.00009 -0.00006 0.00026 0.00020 2.04941 R41 2.64571 0.00014 -0.00030 0.00020 -0.00010 2.64561 R42 2.04836 0.00007 -0.00007 0.00018 0.00011 2.04847 R43 2.64370 0.00002 -0.00016 0.00006 -0.00011 2.64359 R44 2.71763 -0.00004 0.00029 -0.00004 0.00025 2.71787 R45 2.62138 -0.00024 0.00043 -0.00040 0.00003 2.62141 R46 2.04859 0.00009 -0.00012 0.00023 0.00012 2.04871 R47 2.04739 0.00000 0.00009 0.00003 0.00011 2.04750 A1 1.55355 0.00013 -0.00073 0.00059 -0.00014 1.55341 A2 1.87137 -0.00007 -0.00090 0.00059 -0.00031 1.87107 A3 1.79292 0.00067 -0.00233 0.00301 0.00068 1.79361 A4 1.79425 0.00018 -0.00126 0.00150 0.00024 1.79449 A5 1.91284 -0.00019 0.00011 -0.00032 -0.00021 1.91263 A6 2.09881 -0.00010 0.00095 -0.00089 0.00007 2.09887 A7 2.27150 0.00029 -0.00107 0.00121 0.00015 2.27164 A8 1.94900 0.00013 -0.00039 0.00057 0.00018 1.94918 A9 1.99985 -0.00041 0.00214 -0.00260 -0.00047 1.99939 A10 2.15894 0.00021 -0.00121 0.00131 0.00010 2.15904 A11 2.12440 0.00020 -0.00092 0.00129 0.00037 2.12476 A12 1.92489 -0.00026 0.00134 -0.00159 -0.00025 1.92464 A13 2.21677 0.00011 -0.00095 0.00077 -0.00018 2.21659 A14 2.14153 0.00014 -0.00038 0.00081 0.00042 2.14195 A15 1.92617 -0.00025 0.00142 -0.00227 -0.00085 1.92532 A16 1.88718 0.00007 -0.00130 0.00112 -0.00017 1.88701 A17 1.90374 0.00009 0.00065 -0.00030 0.00034 1.90409 A18 1.96172 0.00007 -0.00109 0.00090 -0.00018 1.96153 A19 1.87507 0.00002 0.00051 -0.00009 0.00042 1.87548 A20 1.90940 -0.00000 -0.00013 0.00061 0.00048 1.90988 A21 1.98239 -0.00007 0.00091 -0.00139 -0.00049 1.98189 A22 2.00701 -0.00001 0.00166 -0.00178 -0.00012 2.00689 A23 2.00077 0.00005 -0.00106 0.00201 0.00094 2.00171 A24 2.11672 0.00001 -0.00254 0.00188 -0.00066 2.11606 A25 2.10435 0.00003 0.00042 0.00003 0.00046 2.10481 A26 2.03669 -0.00007 0.00041 -0.00105 -0.00063 2.03606 A27 2.14983 -0.00006 -0.00090 0.00055 -0.00035 2.14948 A28 1.94394 0.00012 0.00053 0.00024 0.00077 1.94471 A29 2.07505 -0.00006 0.00033 -0.00047 -0.00013 2.07492 A30 2.10570 -0.00004 -0.00039 0.00042 0.00003 2.10573 A31 2.09983 -0.00005 -0.00073 0.00024 -0.00050 2.09932 A32 2.08483 0.00005 0.00054 -0.00006 0.00048 2.08531 A33 2.09845 0.00000 0.00020 -0.00019 0.00001 2.09846 A34 2.10943 0.00019 -0.00089 0.00090 0.00001 2.10945 A35 2.07393 -0.00002 -0.00022 0.00002 -0.00019 2.07374 A36 2.08280 -0.00017 0.00097 -0.00083 0.00013 2.08293 A37 2.01095 0.00024 0.00144 0.00030 0.00174 2.01269 A38 2.06828 -0.00016 -0.00053 -0.00021 -0.00073 2.06755 A39 2.18345 -0.00006 -0.00096 0.00027 -0.00069 2.18276 A40 2.16115 -0.00018 -0.00254 0.00045 -0.00210 2.15905 A41 2.06396 -0.00017 -0.00104 0.00052 -0.00053 2.06343 A42 2.13107 0.00012 -0.00049 -0.00010 -0.00059 2.13048 A43 2.07846 0.00005 0.00180 -0.00052 0.00127 2.07973 A44 2.18360 0.00001 0.00012 0.00009 0.00021 2.18381 A45 2.03233 0.00004 0.00008 0.00041 0.00049 2.03283 A46 2.13060 0.00001 -0.00015 -0.00018 -0.00033 2.13027 A47 1.93657 0.00005 -0.00119 0.00064 -0.00055 1.93602 A48 1.94847 -0.00003 0.00038 -0.00043 -0.00006 1.94842 A49 1.99310 -0.00011 0.00075 -0.00068 0.00007 1.99317 A50 2.19306 -0.00003 -0.00017 0.00033 0.00015 2.19321 A51 2.09697 0.00015 -0.00059 0.00036 -0.00023 2.09674 A52 1.93218 -0.00015 0.00061 -0.00054 0.00007 1.93226 A53 2.09946 0.00021 -0.00086 0.00104 0.00019 2.09965 A54 2.25153 -0.00006 0.00024 -0.00050 -0.00026 2.25127 A55 1.99688 0.00001 -0.00025 0.00006 -0.00019 1.99669 A56 2.07881 -0.00000 -0.00012 -0.00001 -0.00013 2.07868 A57 2.20747 -0.00000 0.00036 -0.00004 0.00032 2.20778 A58 2.11607 0.00001 0.00027 0.00004 0.00031 2.11639 A59 2.08772 -0.00003 -0.00008 -0.00010 -0.00017 2.08755 A60 2.07939 0.00002 -0.00019 0.00005 -0.00014 2.07925 A61 2.10648 -0.00002 0.00011 -0.00002 0.00009 2.10657 A62 2.10115 -0.00004 -0.00002 -0.00027 -0.00029 2.10087 A63 2.07552 0.00006 -0.00009 0.00029 0.00020 2.07572 A64 2.08670 0.00008 0.00003 0.00026 0.00029 2.08699 A65 2.10195 0.00001 0.00002 0.00021 0.00022 2.10218 A66 2.09452 -0.00009 -0.00004 -0.00047 -0.00051 2.09401 A67 2.10074 -0.00011 -0.00010 -0.00047 -0.00057 2.10017 A68 2.09069 0.00018 0.00014 0.00018 0.00032 2.09101 A69 2.09175 -0.00008 -0.00004 0.00029 0.00025 2.09200 A70 2.08669 0.00008 -0.00000 0.00043 0.00043 2.08712 A71 2.09417 -0.00010 0.00002 -0.00055 -0.00052 2.09365 A72 2.10232 0.00002 -0.00002 0.00012 0.00010 2.10242 A73 2.10634 -0.00005 0.00016 -0.00026 -0.00009 2.10624 A74 2.07892 -0.00004 -0.00005 -0.00030 -0.00035 2.07857 A75 2.09793 0.00009 -0.00012 0.00056 0.00044 2.09837 A76 3.14993 -0.00072 -0.00286 -0.00406 -0.00692 3.14300 A77 3.14142 0.00001 0.00009 -0.00001 0.00008 3.14150 D1 0.00823 0.00004 0.00045 0.00019 0.00065 0.00888 D2 3.13813 0.00002 -0.00024 0.00074 0.00050 3.13863 D3 -0.00964 -0.00004 -0.00032 -0.00031 -0.00062 -0.01026 D4 3.12769 -0.00001 -0.00040 0.00005 -0.00035 3.12734 D5 -0.89082 -0.00003 -0.00211 -0.00055 -0.00266 -0.89348 D6 1.65648 -0.00011 -0.00300 -0.00176 -0.00477 1.65171 D7 2.87623 -0.00005 -0.00265 -0.00143 -0.00409 2.87214 D8 -0.00668 -0.00001 -0.00063 0.00090 0.00027 -0.00641 D9 3.13432 0.00000 -0.00055 0.00061 0.00006 3.13438 D10 0.00554 0.00002 0.00112 -0.00107 0.00005 0.00559 D11 -3.13320 0.00004 -0.00012 0.00164 0.00151 -3.13168 D12 -0.00117 0.00001 0.00081 -0.00036 0.00046 -0.00071 D13 3.13165 0.00003 0.00001 0.00026 0.00027 3.13192 D14 0.00496 -0.00000 -0.00010 -0.00035 -0.00045 0.00451 D15 -3.13606 -0.00002 -0.00018 -0.00007 -0.00025 -3.13630 D16 -0.00294 -0.00002 -0.00128 0.00095 -0.00033 -0.00327 D17 3.13594 -0.00004 -0.00011 -0.00161 -0.00172 3.13422 D18 -3.13462 -0.00003 -0.00038 0.00027 -0.00011 -3.13474 D19 0.00426 -0.00006 0.00079 -0.00230 -0.00151 0.00275 D20 -0.82685 -0.00000 0.00347 -0.00080 0.00267 -0.82418 D21 -2.97901 0.00003 0.00477 -0.00122 0.00355 -2.97546 D22 1.22925 -0.00006 0.00531 -0.00242 0.00288 1.23214 D23 2.30393 0.00001 0.00248 -0.00005 0.00244 2.30637 D24 0.15178 0.00004 0.00379 -0.00047 0.00332 0.15510 D25 -1.92315 -0.00005 0.00432 -0.00167 0.00265 -1.92049 D26 -0.00435 -0.00003 -0.00045 -0.00002 -0.00048 -0.00483 D27 -3.13496 -0.00001 0.00019 -0.00054 -0.00034 -3.13530 D28 -0.00341 -0.00000 0.00020 -0.00023 -0.00003 -0.00343 D29 -3.13763 -0.00000 0.00068 -0.00054 0.00014 -3.13749 D30 1.19935 -0.00003 0.00419 -0.00217 0.00202 1.20138 D31 -1.30647 0.00008 0.00347 0.00062 0.00408 -1.30239 D32 -2.60855 0.00000 0.00419 -0.00050 0.00371 -2.60484 D33 -2.97564 -0.00007 0.00279 -0.00171 0.00108 -2.97455 D34 0.80173 0.00004 0.00207 0.00107 0.00314 0.80487 D35 -0.50035 -0.00004 0.00280 -0.00004 0.00277 -0.49759 D36 -0.87431 -0.00001 0.00232 -0.00048 0.00184 -0.87247 D37 2.90306 0.00009 0.00159 0.00231 0.00389 2.90695 D38 1.60097 0.00002 0.00232 0.00120 0.00352 1.60450 D39 -0.03796 0.00010 -0.00189 0.00310 0.00121 -0.03675 D40 -2.56361 0.00007 -0.00219 0.00351 0.00132 -2.56228 D41 2.45959 -0.00002 -0.00143 0.00043 -0.00100 2.45859 D42 -0.06606 -0.00006 -0.00173 0.00084 -0.00089 -0.06695 D43 0.07377 -0.00002 -0.00244 0.00236 -0.00007 0.07370 D44 2.66659 0.00000 -0.00111 0.00241 0.00130 2.66789 D45 -2.39500 -0.00001 -0.00315 0.00188 -0.00127 -2.39626 D46 0.19781 0.00002 -0.00182 0.00193 0.00011 0.19792 D47 -2.89267 0.00005 0.00158 0.00088 0.00247 -2.89020 D48 0.26293 0.00007 0.00142 0.00170 0.00312 0.26605 D49 -0.29710 0.00003 0.00135 0.00069 0.00205 -0.29505 D50 2.85850 0.00004 0.00119 0.00151 0.00270 2.86120 D51 2.27335 0.00006 0.00198 0.00118 0.00316 2.27652 D52 -0.85424 0.00007 0.00182 0.00200 0.00382 -0.85042 D53 0.09622 -0.00005 -0.00203 -0.00121 -0.00324 0.09298 D54 3.09190 -0.00003 -0.00023 -0.00199 -0.00222 3.08968 D55 -2.45785 -0.00003 -0.00231 -0.00041 -0.00272 -2.46057 D56 0.53782 -0.00001 -0.00052 -0.00119 -0.00170 0.53613 D57 1.26629 -0.00006 -0.00323 -0.00057 -0.00381 1.26248 D58 -2.02122 -0.00004 -0.00144 -0.00136 -0.00279 -2.02401 D59 -0.19710 -0.00002 -0.00025 -0.00099 -0.00124 -0.19834 D60 -2.55179 -0.00003 0.00083 -0.00089 -0.00005 -2.55185 D61 2.31946 0.00007 0.00078 -0.00056 0.00023 2.31968 D62 -0.03524 0.00005 0.00186 -0.00045 0.00141 -0.03383 D63 3.13681 -0.00001 0.00133 -0.00133 -0.00002 3.13679 D64 -0.20426 0.00002 0.00050 -0.00082 -0.00034 -0.20460 D65 -0.01889 -0.00003 0.00149 -0.00216 -0.00068 -0.01956 D66 2.92322 0.00001 0.00066 -0.00165 -0.00099 2.92223 D67 -2.82973 0.00008 -0.00335 0.00205 -0.00131 -2.83104 D68 0.51691 -0.00000 -0.00303 0.00023 -0.00281 0.51410 D69 0.50727 0.00003 -0.00245 0.00145 -0.00102 0.50625 D70 -2.42927 -0.00006 -0.00214 -0.00037 -0.00253 -2.43180 D71 -0.26851 -0.00007 0.00325 -0.00204 0.00120 -0.26731 D72 2.65259 0.00001 0.00300 -0.00014 0.00284 2.65543 D73 2.72594 0.00004 0.00022 0.00113 0.00135 2.72730 D74 -0.26388 0.00005 -0.00161 0.00189 0.00028 -0.26360 D75 -0.13087 0.00007 0.00370 0.00014 0.00384 -0.12703 D76 2.99839 0.00006 0.00298 0.00071 0.00369 3.00208 D77 1.18716 -0.00001 0.00420 -0.00043 0.00376 1.19093 D78 -1.96676 -0.00003 0.00348 0.00014 0.00361 -1.96315 D79 -2.74600 0.00004 0.00251 -0.00012 0.00238 -2.74362 D80 0.38326 0.00002 0.00178 0.00045 0.00223 0.38549 D81 0.00955 0.00003 0.00015 0.00036 0.00051 0.01006 D82 -3.14005 0.00003 -0.00038 0.00071 0.00033 -3.13973 D83 -3.12731 0.00000 0.00024 -0.00003 0.00021 -3.12710 D84 0.00628 0.00000 -0.00029 0.00031 0.00002 0.00630 D85 -3.01669 -0.00001 -0.00035 -0.00013 -0.00049 -3.01717 D86 0.12559 -0.00000 -0.00046 0.00012 -0.00034 0.12525 D87 0.13325 -0.00001 0.00020 -0.00049 -0.00030 0.13295 D88 -3.00766 -0.00000 0.00009 -0.00024 -0.00015 -3.00781 D89 -3.13347 0.00000 -0.00003 0.00006 0.00002 -3.13344 D90 0.01705 -0.00000 0.00008 -0.00000 0.00007 0.01712 D91 0.00744 -0.00000 0.00007 -0.00019 -0.00012 0.00732 D92 -3.12523 -0.00001 0.00018 -0.00025 -0.00007 -3.12530 D93 3.13507 -0.00000 0.00001 -0.00008 -0.00007 3.13500 D94 -0.00503 -0.00000 0.00007 -0.00017 -0.00009 -0.00512 D95 -0.00585 0.00000 -0.00010 0.00017 0.00007 -0.00578 D96 3.13723 0.00000 -0.00003 0.00008 0.00005 3.13728 D97 -0.00390 0.00000 -0.00005 0.00013 0.00009 -0.00381 D98 -3.14104 0.00000 0.00005 0.00002 0.00007 -3.14096 D99 3.12890 0.00001 -0.00015 0.00019 0.00003 3.12894 D100 -0.00824 0.00000 -0.00006 0.00008 0.00002 -0.00821 D101 -0.00131 -0.00000 0.00004 -0.00004 -0.00000 -0.00131 D102 -3.14048 -0.00000 -0.00002 -0.00007 -0.00008 -3.14056 D103 3.13585 0.00000 -0.00006 0.00007 0.00001 3.13586 D104 -0.00332 0.00000 -0.00011 0.00004 -0.00007 -0.00339 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 -3.14114 0.00000 -0.00000 0.00004 0.00004 -3.14111 D108 -0.00079 -0.00000 0.00009 -0.00006 0.00003 -0.00076 D109 0.00075 -0.00000 0.00009 -0.00008 0.00001 0.00076 D110 3.14083 0.00000 0.00003 0.00001 0.00004 3.14087 D111 -3.13960 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 0.000716 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.030247 0.000006 NO RMS Displacement 0.005620 0.000004 NO Predicted change in Energy=-1.041639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611460 5.313479 7.280426 2 9 0 -1.122343 7.946664 3.851567 3 9 0 3.878539 9.613858 3.847752 4 8 0 3.107032 5.624967 4.899229 5 1 0 3.258679 5.383659 3.964055 6 7 0 5.285589 7.437900 0.957348 7 7 0 4.365782 6.040283 2.464101 8 7 0 4.961189 7.078594 3.088311 9 7 0 2.048128 7.543584 8.475005 10 7 0 -0.369312 9.403954 15.455114 11 6 0 4.583919 6.301538 1.187740 12 6 0 5.500800 7.900964 2.177473 13 6 0 4.935204 7.173949 4.540113 14 6 0 3.532389 6.927162 5.058636 15 6 0 2.416613 8.006288 4.916867 16 6 0 1.056672 7.517478 4.583516 17 6 0 0.110826 8.377268 4.161690 18 6 0 0.345155 9.807834 4.278068 19 6 0 1.634278 10.186330 4.217112 20 6 0 2.658787 9.346264 4.356720 21 6 0 3.063982 7.580003 6.290493 22 6 0 2.280048 6.921868 7.356189 23 6 0 0.979669 5.534077 8.858452 24 6 0 1.311429 6.769387 9.344150 25 6 0 0.950017 7.319091 10.664511 26 6 0 0.332012 6.523853 11.638871 27 6 0 -0.011233 7.054902 12.872141 28 6 0 0.267234 8.399030 13.147398 29 6 0 0.889317 9.202808 12.186177 30 6 0 1.226659 8.660836 10.954605 31 6 0 -0.085678 8.954906 14.426061 32 1 0 4.223495 5.650358 0.404662 33 1 0 6.025501 8.806352 2.446162 34 1 0 0.826332 6.465190 4.695168 35 1 0 -0.479080 10.444406 4.594063 36 1 0 3.690765 8.372900 6.686307 37 1 0 0.403969 4.750855 9.329388 38 1 0 0.122236 5.478371 11.441123 39 1 0 -0.488639 6.435872 13.623108 40 1 0 1.103464 10.242530 12.406310 41 1 0 1.708168 9.274065 10.202239 42 1 0 5.314341 8.153313 4.821446 43 1 0 5.581604 6.399010 4.961132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115116 0.000000 3 F 5.951147 5.271468 0.000000 4 O 2.829109 4.937153 4.196674 0.000000 5 H 3.703589 5.076908 4.276954 0.977639 0.000000 6 N 7.615360 7.049606 3.881883 4.855025 4.167560 7 N 5.595669 5.973178 3.862944 2.772506 1.976536 8 N 5.648906 6.192371 2.859448 2.971591 2.557004 9 N 2.567307 5.620546 5.389612 4.193870 5.145813 10 N 9.353126 11.718918 12.362004 11.738501 12.703131 11 C 6.850736 6.508750 4.306354 4.051431 3.210402 12 C 6.918249 6.831595 2.890599 4.279982 3.815207 13 C 4.692327 6.145328 2.747555 2.422916 2.519468 14 C 3.351162 4.915580 2.967220 1.379149 1.911917 15 C 3.672315 3.696299 2.421676 2.479452 2.914637 16 C 3.526857 2.338387 3.591530 2.808069 3.128219 17 C 4.622253 1.342498 3.977860 4.134777 4.348532 18 C 5.551298 2.408196 3.564773 5.050761 5.306652 19 C 5.755787 3.570530 2.345391 4.841521 5.076256 20 C 5.090019 4.063373 1.348500 3.787254 4.026946 21 C 2.868260 4.858818 3.281319 2.399924 3.205332 22 C 1.743463 4.990875 4.702245 2.898708 3.851024 23 C 1.714057 5.942047 7.082032 4.495485 5.401078 24 C 2.543353 6.121902 6.700109 4.928612 5.887058 25 C 3.988987 7.148756 7.765977 6.384453 7.346559 26 C 4.700855 8.048704 9.100963 7.343808 8.292662 27 C 6.077250 9.132390 10.154712 8.679609 9.635320 28 C 6.763795 9.409995 10.049912 9.153806 10.118053 29 C 6.301965 8.665471 8.867566 8.415391 9.370329 30 C 4.985224 7.515383 7.645134 7.029927 7.983532 31 C 8.197583 10.672916 11.315911 10.585009 11.549550 32 H 7.362902 6.762555 5.261482 4.631227 3.697468 33 H 7.419840 7.335251 2.688116 4.965502 4.655549 34 H 2.937077 2.589162 4.466339 2.439100 2.760534 35 H 6.157379 2.683991 4.498404 6.015008 6.322889 36 H 3.746537 5.602091 3.103648 3.329493 4.066069 37 H 2.443937 6.522985 8.109856 5.262787 6.110369 38 H 4.422260 8.077301 9.427160 7.192140 8.108810 39 H 6.774939 9.907930 11.168233 9.470612 10.413782 40 H 7.129397 9.132844 9.019157 9.038387 9.976235 41 H 4.922660 7.078475 6.723501 6.587462 7.513607 42 H 5.274709 6.512623 2.267773 3.357201 3.554131 43 H 4.724356 6.969166 3.804641 2.593546 2.724166 6 7 8 9 10 6 N 0.000000 7 N 2.251596 0.000000 8 N 2.185255 1.349903 0.000000 9 N 8.185811 6.615316 6.141548 0.000000 10 N 15.685295 14.230313 13.665992 7.617539 0.000000 11 C 1.355264 1.320959 2.087658 7.815187 15.418087 12 C 1.322668 2.198308 1.340559 7.190798 14.594963 13 C 3.609522 2.432955 1.455162 4.894407 12.338884 14 C 4.489447 2.865783 2.438561 3.775525 11.377368 15 C 4.922589 3.698715 3.267889 3.606969 10.989517 16 C 5.571281 4.198123 4.203987 4.015888 11.125819 17 C 6.158603 5.142757 5.134658 4.801339 11.350156 18 C 6.407157 5.800893 5.492909 5.063717 11.207138 19 C 5.613556 5.265346 4.690475 5.028423 11.441991 20 C 4.700817 4.174368 3.471634 4.536831 11.504219 21 C 5.779115 4.325124 3.755632 2.409436 9.955128 22 C 7.088352 5.390733 5.042605 1.300795 8.875384 23 C 9.197442 7.253257 7.178618 2.307976 7.766057 24 C 9.304801 7.562787 7.249267 1.377504 6.863651 25 C 10.632042 8.974939 8.575905 2.459711 5.388614 26 C 11.809672 10.034020 9.739050 3.740983 4.832240 27 C 13.044743 11.336446 10.974920 4.880018 3.509703 28 C 13.217601 11.683091 11.178640 5.072930 2.596270 29 C 12.187235 10.798432 10.191349 4.227134 3.508640 30 C 10.858897 9.423908 8.850355 2.841034 4.832590 31 C 14.579371 13.091945 12.551334 6.477655 1.158034 32 H 2.151467 2.100850 3.128261 8.570120 16.177127 33 H 2.153300 3.225854 2.128442 7.332192 14.508052 34 H 5.899359 4.205462 4.478314 4.116174 11.217946 35 H 7.449576 6.885182 6.572100 5.464729 10.911325 36 H 6.019856 4.870706 4.029241 2.566216 9.717987 37 H 10.056912 8.030614 8.070791 3.351501 7.731352 38 H 11.849452 9.945369 9.784971 4.095365 5.635951 39 H 13.955904 12.175604 11.878370 5.845098 3.489985 40 H 12.507392 11.276042 10.569657 4.861261 3.488192 41 H 10.081540 8.797672 8.124666 2.468496 5.650265 42 H 3.929873 3.304806 2.069661 4.938462 12.122000 43 H 4.146952 2.800371 2.086674 5.113004 12.432487 11 12 13 14 15 11 C 0.000000 12 C 2.092464 0.000000 13 C 3.481796 2.535846 0.000000 14 C 4.059674 3.622711 1.515804 0.000000 15 C 4.637862 4.126449 2.679185 1.558707 0.000000 16 C 5.044925 5.068173 3.893958 2.589090 1.483071 17 C 5.758609 5.763315 4.986562 3.822880 2.454501 18 C 6.309624 5.884669 5.298544 4.366466 2.818612 19 C 5.741871 4.932851 4.480500 3.864345 2.419564 20 C 4.797804 3.862000 3.151929 2.666068 1.472395 21 C 5.475652 4.791454 2.594259 1.470741 1.577230 22 C 6.613803 6.176647 3.878619 2.616703 2.672996 23 C 8.509960 8.407036 6.081405 4.784942 4.869572 24 C 8.800857 8.378100 6.031102 4.829409 4.727811 25 C 10.200482 9.647695 7.308285 6.184503 5.971478 26 C 11.285135 10.868802 8.485539 7.328340 7.192254 27 C 12.578084 12.061271 9.690413 8.580468 8.371736 28 C 12.886684 12.164601 9.867934 8.846225 8.515616 29 C 11.959642 11.096608 8.885255 7.935126 7.523773 30 C 10.593824 9.792024 7.557106 6.563875 6.188594 31 C 14.286309 13.503608 11.230006 10.244550 9.878568 32 H 1.080348 3.136813 4.464282 4.875175 5.401409 33 H 3.152123 1.080386 2.870212 4.070870 4.446185 34 H 5.142790 5.500081 4.172435 2.769164 2.225562 35 H 7.375659 6.933106 6.325604 5.355251 3.799166 36 H 5.943273 4.881448 2.755406 2.182785 2.211059 37 H 9.282404 9.330100 7.024289 5.723866 5.841141 38 H 11.212318 10.982401 8.582750 7.379992 7.363454 39 H 13.430832 13.000863 10.604887 9.474187 9.311570 40 H 12.389564 11.377548 9.272296 8.419006 7.925711 41 H 9.918016 8.981443 6.847183 5.940739 5.481269 42 H 4.143236 2.662526 1.087220 2.176019 2.903023 43 H 3.904275 3.164041 1.093445 2.118427 3.549996 16 17 18 19 20 16 C 0.000000 17 C 1.346032 0.000000 18 C 2.417703 1.454295 0.000000 19 C 2.755114 2.365731 1.344921 0.000000 20 C 2.441857 2.732964 2.360535 1.332224 0.000000 21 C 2.635711 3.726737 4.050322 3.624349 2.650158 22 C 3.088545 4.126565 4.641922 4.574662 3.875300 23 C 4.713267 5.558615 6.296628 6.604090 6.133335 24 C 4.825782 5.557394 5.985903 6.169785 5.773225 25 C 6.085164 6.641586 6.880868 7.089303 6.842335 26 C 7.161736 7.706641 8.060157 8.378075 8.149209 27 C 8.369928 8.811102 9.031265 9.350030 9.213671 28 C 8.645254 8.987095 8.980858 9.209411 9.159300 29 C 7.789017 8.104317 7.949865 8.064011 8.028200 30 C 6.475101 6.889789 6.831457 6.920050 6.786227 31 C 10.012335 10.282490 10.192883 10.425799 10.443987 32 H 5.565763 6.202043 6.879637 6.466364 5.632654 33 H 5.560463 6.173373 6.051874 4.931881 3.908517 34 H 1.082974 2.110116 3.402760 3.837733 3.431184 35 H 3.305383 2.192715 1.088320 2.162169 3.332935 36 H 3.477344 4.380602 4.364832 3.689795 2.727524 37 H 5.532045 6.319961 7.147890 7.562633 7.136484 38 H 7.215116 7.835425 8.372772 8.754283 8.460700 39 H 9.234288 9.677129 9.969710 10.346278 10.209927 40 H 8.283973 8.511069 8.175103 8.206575 8.247316 41 H 5.922844 6.312209 6.102337 6.054702 5.922750 42 H 4.311454 5.249952 5.265502 4.247498 2.948062 43 H 4.676385 5.872140 6.285464 5.520756 4.194577 21 22 23 24 25 21 C 0.000000 22 C 1.477634 0.000000 23 C 3.889034 2.423581 0.000000 24 C 3.612944 2.216633 1.368196 0.000000 25 C 4.865075 3.587724 2.539489 1.475176 0.000000 26 C 6.097890 4.721719 3.021564 2.507048 1.401325 27 C 7.283596 5.974395 4.405054 3.778581 2.422278 28 C 7.450486 6.306467 5.206781 4.267408 2.792344 29 C 6.490127 5.519565 4.953938 3.765213 2.422301 30 C 5.128147 4.133066 3.772464 2.485624 1.400344 31 C 8.831658 7.727418 6.620824 5.705630 4.230581 32 H 6.301667 7.329219 9.055522 9.468199 10.897927 33 H 5.005338 6.456630 8.791227 8.599648 9.773113 34 H 2.965628 3.066410 4.268889 4.684110 6.031376 35 H 4.861684 5.258365 6.665156 6.266978 6.975690 36 H 1.085454 2.131750 4.486331 3.911090 4.944524 37 H 4.930987 3.482310 1.080115 2.213182 2.945600 38 H 6.292831 4.840095 2.721853 2.734630 2.162545 39 H 8.227843 6.868486 5.066667 4.654134 3.406333 40 H 6.952403 6.157505 5.896792 4.634954 3.406451 41 H 4.473235 3.736292 4.040295 2.677150 2.147187 42 H 2.747889 4.141052 6.476665 6.196241 7.340616 43 H 3.082266 4.112171 6.092210 6.130450 7.404504 26 27 28 29 30 26 C 0.000000 27 C 1.385924 0.000000 28 C 2.407516 1.399996 0.000000 29 C 2.790508 2.427970 1.398926 0.000000 30 C 2.415638 2.790760 2.407775 1.387192 0.000000 31 C 3.721950 2.455651 1.438237 2.455433 3.722864 32 H 11.921161 13.241740 13.622940 12.749146 11.373007 33 H 11.051313 12.174185 12.158947 11.018414 9.769527 34 H 6.961523 8.240883 8.688642 7.975821 6.645424 35 H 8.102958 8.957354 8.826102 7.813723 6.822548 36 H 6.263233 7.328468 7.312109 6.227794 4.936911 37 H 2.912458 4.246425 5.282525 5.311939 4.313479 38 H 1.084501 2.133326 3.385653 3.874913 3.403606 39 H 2.149047 1.084005 2.156765 3.408735 3.874741 40 H 3.874618 3.408888 2.155687 1.084131 2.150438 41 H 3.394317 3.874197 3.393514 2.147465 1.083493 42 H 8.599769 9.715036 9.739360 8.655722 7.387987 43 H 8.495057 9.710514 9.962808 9.059807 7.746168 31 32 33 34 35 31 C 0.000000 32 H 15.036244 0.000000 33 H 13.449407 4.168363 0.000000 34 H 10.085669 5.532911 6.129472 0.000000 35 H 9.951962 7.915061 7.043172 4.189091 0.000000 36 H 8.631573 6.866957 4.859805 3.976048 5.104530 37 H 6.624943 9.749288 9.768699 4.959166 7.457855 38 H 4.586870 11.775117 11.262030 6.854011 8.479700 39 H 2.674443 14.055196 13.152084 9.024307 9.878871 40 H 2.674216 13.223547 11.202393 8.591089 7.973481 41 H 4.600046 10.744795 8.889029 6.244616 6.132323 42 H 11.047686 5.192563 2.564017 4.796658 6.234142 43 H 11.324114 4.813144 3.509618 4.763164 7.296017 36 37 38 39 40 36 H 0.000000 37 H 5.559507 0.000000 38 H 6.612184 2.251239 0.000000 39 H 8.326987 4.698092 2.459885 0.000000 40 H 6.550426 6.333660 4.958993 4.301865 0.000000 41 H 4.135766 4.787717 4.296197 4.958190 2.482242 42 H 2.482322 7.483984 8.827989 10.681452 8.923366 43 H 3.232297 6.971799 8.523061 10.577289 9.500372 41 42 43 41 H 0.000000 42 H 6.573697 0.000000 43 H 7.123106 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): 0.3271002 0.0637721 0.0618593 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.0252883618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.007364 -0.003439 0.002068 Rot= 1.000000 0.000054 0.000042 -0.000193 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 3.89D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2330 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2499 1733. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22372606 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 0.000051222 0.000100708 0.000018292 2 9 0.000397813 0.000208030 0.000034231 3 9 0.000394899 0.000105712 -0.000009285 4 8 -0.000035771 -0.000160708 0.000268322 5 1 -0.000023423 0.000038136 -0.000228737 6 7 -0.000039938 -0.000107963 0.000644516 7 7 0.000014967 -0.000150805 -0.000278596 8 7 0.000009643 0.000350797 0.000441486 9 7 0.000095167 -0.000055560 -0.000297985 10 7 -0.000008871 -0.000060099 -0.000010110 11 6 -0.000163369 -0.000177358 -0.000305402 12 6 0.000216685 0.000195452 -0.000517227 13 6 0.000345031 -0.000098476 -0.000156589 14 6 -0.000242011 0.000295845 0.000170520 15 6 -0.000092223 -0.000092942 -0.000000101 16 6 0.000408117 -0.000007622 0.000091378 17 6 -0.000783183 -0.000124548 -0.000194071 18 6 0.000170430 -0.000130172 0.000165082 19 6 0.000137793 -0.000029030 -0.000217971 20 6 -0.000545106 0.000034047 0.000163190 21 6 0.000079092 -0.000089837 -0.000216291 22 6 0.000029252 0.000320700 0.000056953 23 6 -0.000062793 -0.000165986 0.000036551 24 6 -0.000144151 -0.000148369 0.000098377 25 6 -0.000044174 -0.000249165 -0.000027085 26 6 -0.000081054 0.000000212 0.000212466 27 6 0.000042100 -0.000242062 -0.000252539 28 6 -0.000056258 0.000150381 0.000229979 29 6 0.000099027 -0.000131713 -0.000310844 30 6 0.000035414 0.000471351 0.000236434 31 6 0.000064987 0.000029305 -0.000144302 32 1 -0.000011346 -0.000028116 0.000008138 33 1 -0.000025853 0.000003825 0.000016604 34 1 -0.000025786 0.000010001 0.000099074 35 1 -0.000087446 -0.000001742 0.000013097 36 1 0.000031855 -0.000061070 0.000010073 37 1 -0.000028037 0.000030282 0.000100862 38 1 -0.000009719 -0.000018398 -0.000017677 39 1 -0.000015588 -0.000022172 0.000021334 40 1 0.000006256 0.000051850 0.000019472 41 1 -0.000017796 -0.000034154 0.000026881 42 1 0.000032571 -0.000023736 0.000009888 43 1 -0.000118425 0.000015170 -0.000008389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783183 RMS 0.000191023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439565 RMS 0.000100474 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= -8.86D-06 DEPred=-1.04D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.5537D-01 6.5351D-02 Trust test= 8.51D-01 RLast= 2.18D-02 DXMaxT set to 3.30D-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 --- 0.01768 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 0.02213 0.02213 Eigenvalues --- 0.02310 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02541 0.02563 0.02581 0.02786 0.02901 Eigenvalues --- 0.03410 0.04634 0.05343 0.05767 0.06704 Eigenvalues --- 0.07848 0.09177 0.09249 0.11225 0.12733 Eigenvalues --- 0.13606 0.15566 0.15754 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16060 Eigenvalues --- 0.16276 0.17877 0.18032 0.20432 0.20965 Eigenvalues --- 0.21936 0.22336 0.22921 0.23231 0.23246 Eigenvalues --- 0.23770 0.24076 0.24254 0.24495 0.24702 Eigenvalues --- 0.24876 0.24961 0.25000 0.25901 0.26473 Eigenvalues --- 0.29304 0.29838 0.30391 0.31161 0.32220 Eigenvalues --- 0.33172 0.33401 0.33753 0.34562 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 0.40043 0.41246 Eigenvalues --- 0.41884 0.42479 0.43986 0.45658 0.46265 Eigenvalues --- 0.46766 0.46970 0.47923 0.48685 0.49116 Eigenvalues --- 0.49692 0.50937 0.51913 0.52727 0.54285 Eigenvalues --- 0.54769 0.56776 0.57295 0.58545 0.61591 Eigenvalues --- 0.62778 0.64574 1.29602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.39588374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62988 -0.30078 -0.15110 -0.17065 -0.04962 RFO-DIIS coefs: -0.04524 0.08751 Iteration 1 RMS(Cart)= 0.00562209 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29467 0.00005 -0.00041 0.00021 -0.00020 3.29447 R2 3.23910 0.00003 0.00034 -0.00014 0.00021 3.23931 R3 2.53695 -0.00044 -0.00051 -0.00014 -0.00064 2.53631 R4 2.54829 0.00038 0.00059 0.00016 0.00075 2.54904 R5 1.84747 0.00021 0.00162 -0.00063 0.00099 1.84846 R6 2.60621 0.00013 -0.00062 0.00039 -0.00022 2.60599 R7 2.56108 -0.00001 -0.00087 0.00044 -0.00043 2.56065 R8 2.49948 -0.00023 -0.00098 0.00039 -0.00059 2.49889 R9 2.55095 0.00042 -0.00011 0.00065 0.00055 2.55149 R10 2.49625 -0.00009 0.00032 -0.00028 0.00004 2.49630 R11 2.53329 0.00020 0.00057 -0.00013 0.00044 2.53373 R12 2.74986 -0.00002 -0.00059 0.00040 -0.00019 2.74966 R13 2.45815 -0.00018 -0.00035 0.00002 -0.00033 2.45782 R14 2.60311 0.00029 -0.00085 0.00094 0.00009 2.60320 R15 2.18837 -0.00003 -0.00028 0.00015 -0.00013 2.18823 R16 2.04156 0.00002 0.00015 -0.00005 0.00010 2.04166 R17 2.04163 -0.00001 0.00022 -0.00013 0.00009 2.04172 R18 2.86445 0.00029 -0.00033 0.00088 0.00055 2.86500 R19 2.05455 -0.00001 0.00020 -0.00016 0.00003 2.05458 R20 2.06631 -0.00008 0.00067 -0.00057 0.00010 2.06641 R21 2.94553 -0.00000 0.00105 -0.00027 0.00078 2.94631 R22 2.77930 -0.00011 -0.00014 -0.00057 -0.00070 2.77859 R23 2.80260 -0.00013 -0.00053 -0.00030 -0.00083 2.80177 R24 2.78242 0.00001 -0.00053 -0.00010 -0.00063 2.78179 R25 2.98053 -0.00013 0.00149 -0.00043 0.00106 2.98160 R26 2.54363 0.00022 0.00011 0.00029 0.00040 2.54403 R27 2.04652 0.00001 0.00006 -0.00003 0.00003 2.04656 R28 2.74822 -0.00005 -0.00104 0.00006 -0.00097 2.74725 R29 2.54153 0.00007 0.00047 0.00021 0.00068 2.54221 R30 2.05663 0.00007 0.00025 0.00004 0.00029 2.05691 R31 2.51754 -0.00012 0.00054 -0.00003 0.00051 2.51804 R32 2.79232 -0.00000 -0.00016 0.00007 -0.00010 2.79223 R33 2.05121 -0.00002 0.00032 -0.00024 0.00008 2.05129 R34 2.58552 -0.00005 -0.00002 -0.00002 -0.00004 2.58548 R35 2.04112 0.00004 0.00012 0.00001 0.00013 2.04125 R36 2.78768 -0.00003 -0.00015 0.00004 -0.00011 2.78757 R37 2.64812 0.00005 -0.00052 0.00039 -0.00013 2.64799 R38 2.64627 0.00031 -0.00070 0.00091 0.00021 2.64647 R39 2.61902 -0.00023 0.00019 -0.00048 -0.00029 2.61873 R40 2.04941 0.00002 0.00036 -0.00017 0.00019 2.04960 R41 2.64561 0.00020 -0.00045 0.00059 0.00014 2.64575 R42 2.04847 0.00003 0.00018 -0.00004 0.00014 2.04861 R43 2.64359 0.00009 -0.00029 0.00032 0.00003 2.64361 R44 2.71787 -0.00016 0.00066 -0.00069 -0.00002 2.71785 R45 2.62141 -0.00028 0.00036 -0.00065 -0.00028 2.62113 R46 2.04871 0.00006 0.00016 0.00002 0.00018 2.04889 R47 2.04750 -0.00004 0.00029 -0.00027 0.00002 2.04753 A1 1.55341 0.00017 -0.00088 0.00105 0.00017 1.55358 A2 1.87107 -0.00012 -0.00082 -0.00014 -0.00096 1.87010 A3 1.79361 0.00042 -0.00035 0.00142 0.00107 1.79468 A4 1.79449 0.00014 -0.00047 0.00099 0.00052 1.79501 A5 1.91263 -0.00014 -0.00042 -0.00002 -0.00044 1.91219 A6 2.09887 -0.00013 0.00021 -0.00019 0.00002 2.09889 A7 2.27164 0.00026 0.00020 0.00023 0.00043 2.27207 A8 1.94918 0.00005 0.00011 0.00007 0.00018 1.94936 A9 1.99939 -0.00026 0.00070 -0.00151 -0.00081 1.99858 A10 2.15904 0.00016 -0.00073 0.00113 0.00040 2.15943 A11 2.12476 0.00010 0.00003 0.00038 0.00041 2.12517 A12 1.92464 -0.00016 0.00054 -0.00089 -0.00034 1.92430 A13 2.21659 0.00010 -0.00101 0.00096 -0.00005 2.21654 A14 2.14195 0.00006 0.00045 -0.00007 0.00038 2.14234 A15 1.92532 -0.00002 -0.00046 0.00020 -0.00027 1.92505 A16 1.88701 0.00003 -0.00049 0.00042 -0.00007 1.88694 A17 1.90409 0.00001 0.00014 0.00011 0.00025 1.90434 A18 1.96153 0.00005 -0.00068 0.00071 0.00003 1.96156 A19 1.87548 -0.00008 0.00074 -0.00104 -0.00029 1.87519 A20 1.90988 0.00001 0.00079 -0.00042 0.00037 1.91025 A21 1.98189 -0.00008 -0.00101 0.00046 -0.00055 1.98135 A22 2.00689 -0.00008 0.00104 -0.00103 0.00000 2.00689 A23 2.00171 -0.00006 0.00077 -0.00079 -0.00002 2.00169 A24 2.11606 0.00016 -0.00122 0.00083 -0.00039 2.11567 A25 2.10481 0.00012 0.00085 0.00020 0.00105 2.10586 A26 2.03606 -0.00010 -0.00085 -0.00032 -0.00116 2.03491 A27 2.14948 0.00008 -0.00025 0.00028 0.00003 2.14951 A28 1.94471 0.00004 0.00113 -0.00002 0.00110 1.94581 A29 2.07492 -0.00008 0.00011 -0.00022 -0.00011 2.07481 A30 2.10573 0.00004 -0.00058 0.00034 -0.00024 2.10548 A31 2.09932 0.00006 -0.00087 0.00062 -0.00025 2.09907 A32 2.08531 -0.00004 0.00089 -0.00056 0.00033 2.08564 A33 2.09846 -0.00002 -0.00003 -0.00006 -0.00009 2.09837 A34 2.10945 0.00018 -0.00033 0.00066 0.00033 2.10978 A35 2.07374 -0.00000 -0.00037 0.00014 -0.00023 2.07351 A36 2.08293 -0.00017 0.00046 -0.00058 -0.00013 2.08280 A37 2.01269 0.00011 0.00261 -0.00034 0.00227 2.01496 A38 2.06755 -0.00010 -0.00116 0.00002 -0.00113 2.06642 A39 2.18276 0.00000 -0.00139 0.00068 -0.00070 2.18206 A40 2.15905 -0.00004 -0.00301 0.00045 -0.00256 2.15648 A41 2.06343 -0.00004 -0.00074 -0.00004 -0.00078 2.06266 A42 2.13048 0.00003 -0.00091 0.00022 -0.00068 2.12980 A43 2.07973 0.00001 0.00188 -0.00003 0.00184 2.08157 A44 2.18381 -0.00012 0.00044 -0.00071 -0.00027 2.18354 A45 2.03283 0.00007 0.00099 -0.00061 0.00039 2.03322 A46 2.13027 -0.00013 -0.00008 -0.00069 -0.00077 2.12950 A47 1.93602 0.00009 -0.00128 0.00104 -0.00024 1.93578 A48 1.94842 0.00005 -0.00038 0.00075 0.00037 1.94878 A49 1.99317 -0.00011 0.00067 -0.00078 -0.00011 1.99306 A50 2.19321 -0.00014 0.00022 -0.00052 -0.00030 2.19291 A51 2.09674 0.00025 -0.00089 0.00130 0.00041 2.09715 A52 1.93226 -0.00016 0.00068 -0.00093 -0.00025 1.93201 A53 2.09965 0.00019 -0.00016 0.00079 0.00063 2.10028 A54 2.25127 -0.00003 -0.00053 0.00014 -0.00039 2.25089 A55 1.99669 0.00005 -0.00059 0.00060 0.00001 1.99670 A56 2.07868 0.00003 -0.00035 0.00028 -0.00007 2.07861 A57 2.20778 -0.00008 0.00094 -0.00087 0.00007 2.20785 A58 2.11639 -0.00007 0.00085 -0.00075 0.00010 2.11649 A59 2.08755 0.00001 -0.00038 0.00025 -0.00013 2.08742 A60 2.07925 0.00006 -0.00047 0.00051 0.00003 2.07928 A61 2.10657 -0.00004 0.00032 -0.00032 -0.00001 2.10656 A62 2.10087 0.00001 -0.00062 0.00040 -0.00021 2.10065 A63 2.07572 0.00003 0.00030 -0.00008 0.00022 2.07594 A64 2.08699 -0.00000 0.00059 -0.00038 0.00021 2.08720 A65 2.10218 -0.00000 0.00051 -0.00032 0.00019 2.10237 A66 2.09401 0.00000 -0.00110 0.00070 -0.00040 2.09360 A67 2.10017 0.00003 -0.00127 0.00088 -0.00039 2.09978 A68 2.09101 -0.00001 0.00054 -0.00042 0.00012 2.09113 A69 2.09200 -0.00002 0.00073 -0.00046 0.00027 2.09227 A70 2.08712 0.00000 0.00092 -0.00056 0.00036 2.08748 A71 2.09365 -0.00001 -0.00111 0.00066 -0.00045 2.09320 A72 2.10242 0.00001 0.00019 -0.00010 0.00009 2.10250 A73 2.10624 -0.00005 -0.00008 -0.00013 -0.00021 2.10603 A74 2.07857 0.00002 -0.00083 0.00058 -0.00025 2.07833 A75 2.09837 0.00004 0.00091 -0.00046 0.00046 2.09882 A76 3.14300 -0.00011 -0.00114 -0.00002 -0.00116 3.14184 A77 3.14150 0.00000 -0.00000 0.00010 0.00010 3.14160 D1 0.00888 -0.00001 0.00026 -0.00019 0.00007 0.00894 D2 3.13863 -0.00001 0.00041 -0.00105 -0.00063 3.13800 D3 -0.01026 0.00001 -0.00023 0.00031 0.00008 -0.01018 D4 3.12734 0.00001 -0.00051 0.00049 -0.00002 3.12732 D5 -0.89348 -0.00006 -0.00390 -0.00095 -0.00486 -0.89833 D6 1.65171 -0.00001 -0.00611 -0.00026 -0.00637 1.64533 D7 2.87214 -0.00009 -0.00508 -0.00085 -0.00593 2.86621 D8 -0.00641 -0.00003 0.00027 -0.00093 -0.00066 -0.00708 D9 3.13438 0.00001 -0.00008 0.00035 0.00028 3.13466 D10 0.00559 0.00001 0.00015 0.00019 0.00034 0.00593 D11 -3.13168 0.00001 0.00292 -0.00159 0.00133 -3.13035 D12 -0.00071 -0.00002 0.00062 -0.00107 -0.00045 -0.00116 D13 3.13192 0.00002 0.00008 0.00089 0.00098 3.13290 D14 0.00451 0.00003 -0.00056 0.00125 0.00070 0.00520 D15 -3.13630 -0.00000 -0.00022 -0.00001 -0.00023 -3.13653 D16 -0.00327 0.00001 -0.00051 0.00057 0.00007 -0.00320 D17 3.13422 0.00001 -0.00314 0.00226 -0.00088 3.13335 D18 -3.13474 -0.00004 0.00010 -0.00164 -0.00154 -3.13628 D19 0.00275 -0.00003 -0.00253 0.00005 -0.00248 0.00027 D20 -0.82418 0.00003 0.00428 -0.00179 0.00249 -0.82169 D21 -2.97546 -0.00004 0.00574 -0.00307 0.00268 -2.97278 D22 1.23214 -0.00007 0.00500 -0.00287 0.00213 1.23427 D23 2.30637 0.00008 0.00361 0.00063 0.00424 2.31062 D24 0.15510 0.00001 0.00507 -0.00065 0.00442 0.15952 D25 -1.92049 -0.00002 0.00433 -0.00045 0.00388 -1.91662 D26 -0.00483 0.00000 -0.00021 0.00001 -0.00019 -0.00502 D27 -3.13530 0.00001 -0.00036 0.00083 0.00047 -3.13483 D28 -0.00343 0.00000 0.00002 0.00024 0.00026 -0.00317 D29 -3.13749 -0.00001 0.00032 -0.00032 -0.00001 -3.13750 D30 1.20138 -0.00005 0.00231 -0.00034 0.00197 1.20335 D31 -1.30239 -0.00001 0.00382 -0.00037 0.00345 -1.29894 D32 -2.60484 -0.00010 0.00347 -0.00083 0.00264 -2.60220 D33 -2.97455 0.00001 0.00090 0.00080 0.00171 -2.97285 D34 0.80487 0.00005 0.00242 0.00078 0.00319 0.80806 D35 -0.49759 -0.00004 0.00206 0.00032 0.00238 -0.49521 D36 -0.87247 -0.00000 0.00196 0.00003 0.00199 -0.87048 D37 2.90695 0.00004 0.00347 0.00001 0.00347 2.91042 D38 1.60450 -0.00005 0.00312 -0.00045 0.00267 1.60716 D39 -0.03675 0.00000 0.00018 -0.00038 -0.00020 -0.03696 D40 -2.56228 -0.00004 -0.00025 -0.00026 -0.00051 -2.56279 D41 2.45859 -0.00004 -0.00205 0.00016 -0.00189 2.45670 D42 -0.06695 -0.00008 -0.00248 0.00028 -0.00219 -0.06914 D43 0.07370 -0.00002 -0.00121 0.00030 -0.00091 0.07279 D44 2.66789 -0.00002 0.00093 -0.00068 0.00025 2.66814 D45 -2.39626 0.00003 -0.00175 0.00034 -0.00141 -2.39767 D46 0.19792 0.00004 0.00039 -0.00064 -0.00025 0.19768 D47 -2.89020 -0.00002 0.00323 0.00074 0.00396 -2.88624 D48 0.26605 -0.00001 0.00415 0.00064 0.00480 0.27084 D49 -0.29505 0.00004 0.00322 0.00075 0.00397 -0.29108 D50 2.86120 0.00006 0.00415 0.00065 0.00480 2.86600 D51 2.27652 0.00006 0.00410 0.00103 0.00513 2.28165 D52 -0.85042 0.00007 0.00503 0.00093 0.00596 -0.84446 D53 0.09298 -0.00009 -0.00430 -0.00279 -0.00709 0.08589 D54 3.08968 -0.00004 -0.00258 -0.00165 -0.00423 3.08545 D55 -2.46057 -0.00008 -0.00413 -0.00257 -0.00670 -2.46727 D56 0.53613 -0.00004 -0.00240 -0.00143 -0.00384 0.53228 D57 1.26248 -0.00006 -0.00530 -0.00265 -0.00794 1.25454 D58 -2.02401 -0.00002 -0.00357 -0.00151 -0.00508 -2.02909 D59 -0.19834 -0.00001 -0.00193 0.00029 -0.00164 -0.19997 D60 -2.55185 -0.00005 0.00041 -0.00146 -0.00105 -2.55290 D61 2.31968 0.00001 -0.00038 0.00045 0.00007 2.31976 D62 -0.03383 -0.00003 0.00197 -0.00130 0.00067 -0.03316 D63 3.13679 -0.00003 0.00107 -0.00197 -0.00090 3.13589 D64 -0.20460 -0.00001 -0.00037 -0.00068 -0.00106 -0.20566 D65 -0.01956 -0.00004 0.00014 -0.00188 -0.00174 -0.02130 D66 2.92223 -0.00002 -0.00130 -0.00059 -0.00189 2.92034 D67 -2.83104 0.00006 -0.00365 0.00230 -0.00136 -2.83240 D68 0.51410 -0.00000 -0.00391 0.00042 -0.00349 0.51061 D69 0.50625 0.00002 -0.00224 0.00097 -0.00127 0.50497 D70 -2.43180 -0.00004 -0.00250 -0.00090 -0.00340 -2.43520 D71 -0.26731 -0.00007 0.00289 -0.00182 0.00108 -0.26623 D72 2.65543 -0.00002 0.00325 0.00009 0.00334 2.65877 D73 2.72730 0.00009 0.00144 0.00314 0.00458 2.73188 D74 -0.26360 0.00005 -0.00038 0.00198 0.00160 -0.26200 D75 -0.12703 0.00004 0.00541 -0.00006 0.00535 -0.12168 D76 3.00208 0.00003 0.00558 -0.00097 0.00460 3.00668 D77 1.19093 -0.00002 0.00571 -0.00065 0.00506 1.19598 D78 -1.96315 -0.00003 0.00588 -0.00157 0.00431 -1.95883 D79 -2.74362 0.00004 0.00300 0.00122 0.00422 -2.73941 D80 0.38549 0.00002 0.00317 0.00030 0.00347 0.38896 D81 0.01006 -0.00001 0.00018 -0.00039 -0.00021 0.00984 D82 -3.13973 0.00000 -0.00015 0.00023 0.00008 -3.13964 D83 -3.12710 -0.00001 0.00048 -0.00058 -0.00010 -3.12720 D84 0.00630 0.00000 0.00015 0.00004 0.00019 0.00649 D85 -3.01717 -0.00000 -0.00056 -0.00009 -0.00065 -3.01783 D86 0.12525 0.00000 -0.00046 -0.00000 -0.00047 0.12478 D87 0.13295 -0.00001 -0.00022 -0.00074 -0.00096 0.13200 D88 -3.00781 -0.00001 -0.00012 -0.00065 -0.00077 -3.00858 D89 -3.13344 0.00000 -0.00006 0.00012 0.00005 -3.13339 D90 0.01712 -0.00000 0.00019 -0.00023 -0.00004 0.01708 D91 0.00732 -0.00000 -0.00016 0.00003 -0.00013 0.00719 D92 -3.12530 -0.00001 0.00009 -0.00032 -0.00023 -3.12553 D93 3.13500 -0.00000 -0.00003 -0.00005 -0.00008 3.13492 D94 -0.00512 -0.00000 -0.00006 -0.00008 -0.00013 -0.00526 D95 -0.00578 0.00000 0.00007 0.00004 0.00010 -0.00567 D96 3.13728 0.00000 0.00004 0.00001 0.00005 3.13733 D97 -0.00381 0.00000 0.00010 0.00001 0.00011 -0.00370 D98 -3.14096 -0.00000 0.00021 -0.00020 0.00001 -3.14096 D99 3.12894 0.00001 -0.00016 0.00036 0.00020 3.12914 D100 -0.00821 0.00000 -0.00004 0.00014 0.00010 -0.00812 D101 -0.00131 -0.00000 0.00006 -0.00011 -0.00005 -0.00137 D102 -3.14056 -0.00000 -0.00009 -0.00002 -0.00012 -3.14068 D103 3.13586 0.00000 -0.00005 0.00010 0.00005 3.13591 D104 -0.00339 0.00000 -0.00020 0.00019 -0.00001 -0.00340 D105 0.00283 0.00000 -0.00015 0.00017 0.00002 0.00286 D106 -3.14001 -0.00000 -0.00008 0.00003 -0.00005 -3.14006 D107 -3.14111 0.00000 0.00000 0.00008 0.00009 -3.14102 D108 -0.00076 -0.00000 0.00007 -0.00006 0.00001 -0.00075 D109 0.00076 -0.00000 0.00009 -0.00014 -0.00005 0.00071 D110 3.14087 -0.00000 0.00011 -0.00011 0.00000 3.14087 D111 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13955 D112 0.00053 0.00000 0.00005 0.00004 0.00008 0.00061 Item Value Threshold Converged? Maximum Force 0.000440 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.031501 0.000006 NO RMS Displacement 0.005623 0.000004 NO Predicted change in Energy=-6.219803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.620372 5.310162 7.284235 2 9 0 -1.118356 7.946405 3.851937 3 9 0 3.884793 9.615028 3.858724 4 8 0 3.107915 5.624255 4.900799 5 1 0 3.253370 5.385825 3.963357 6 7 0 5.279242 7.440168 0.955266 7 7 0 4.355820 6.045090 2.461032 8 7 0 4.957729 7.079501 3.086104 9 7 0 2.050138 7.542642 8.476196 10 7 0 -0.378889 9.406062 15.451551 11 6 0 4.572011 6.307297 1.184511 12 6 0 5.499615 7.900601 2.175128 13 6 0 4.936524 7.171446 4.538101 14 6 0 3.534500 6.925926 5.060201 15 6 0 2.419199 8.006330 4.919908 16 6 0 1.059546 7.517339 4.587602 17 6 0 0.114501 8.376644 4.162330 18 6 0 0.349478 9.806849 4.275352 19 6 0 1.638520 10.187286 4.216884 20 6 0 2.661969 9.346210 4.360674 21 6 0 3.068501 7.578358 6.292743 22 6 0 2.284691 6.920277 7.358492 23 6 0 0.986374 5.530963 8.861468 24 6 0 1.314444 6.767809 9.345701 25 6 0 0.950546 7.318461 10.664918 26 6 0 0.332852 6.523465 11.639578 27 6 0 -0.012724 7.055500 12.871599 28 6 0 0.262821 8.400560 13.145608 29 6 0 0.884547 9.203983 12.183839 30 6 0 1.224366 8.661233 10.953461 31 6 0 -0.092732 8.957442 14.423089 32 1 0 4.206826 5.659215 0.400997 33 1 0 6.028838 8.803488 2.443558 34 1 0 0.827960 6.465747 4.703326 35 1 0 -0.476479 10.444208 4.585740 36 1 0 3.696107 8.370818 6.688245 37 1 0 0.412146 4.747123 9.333332 38 1 0 0.125154 5.477297 11.442720 39 1 0 -0.489937 6.436751 13.623029 40 1 0 1.096361 10.244476 12.403055 41 1 0 1.705632 9.274095 10.200621 42 1 0 5.318213 8.149538 4.820475 43 1 0 5.582492 6.394123 4.955513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121628 0.000000 3 F 5.949252 5.274073 0.000000 4 O 2.827049 4.934963 4.197109 0.000000 5 H 3.701437 5.067639 4.277359 0.978163 0.000000 6 N 7.614467 7.041040 3.886460 4.855866 4.168105 7 N 5.593397 5.959548 3.862624 2.772514 1.976616 8 N 5.647373 6.185211 2.859551 2.971981 2.557920 9 N 2.566990 5.620156 5.383474 4.193157 5.144448 10 N 9.352993 11.714455 12.353797 11.737897 12.701740 11 C 6.849312 6.494776 4.308685 4.052273 3.210905 12 C 6.918228 6.827249 2.895065 4.281502 3.816737 13 C 4.690682 6.142715 2.745684 2.422635 2.520274 14 C 3.349762 4.914301 2.966062 1.379032 1.911546 15 C 3.673892 3.695734 2.421154 2.479712 2.911679 16 C 3.529587 2.338495 3.593547 2.806720 3.121842 17 C 4.627878 1.342157 3.980060 4.132978 4.340171 18 C 5.557764 2.407295 3.564944 5.049183 5.298621 19 C 5.761537 3.571428 2.345528 4.842325 5.072084 20 C 5.091347 4.063142 1.348894 3.787288 4.023961 21 C 2.867900 4.860326 3.277011 2.399496 3.204281 22 C 1.743360 4.992954 4.697913 2.897866 3.849652 23 C 1.714167 5.946398 7.078691 4.494055 5.399242 24 C 2.543220 6.122830 6.694794 4.927616 5.885485 25 C 3.988853 7.147824 7.759401 6.383544 7.344998 26 C 4.700938 8.048485 9.094819 7.343071 8.291442 27 C 6.077157 9.130741 10.147598 8.678738 9.633896 28 C 6.763815 9.406712 10.041904 9.153103 10.116607 29 C 6.301539 8.661046 8.858780 8.414303 9.368349 30 C 4.984949 7.512055 7.636942 7.028919 7.981647 31 C 8.197598 10.668803 11.307472 10.584341 11.548109 32 H 7.361423 6.745204 5.263842 4.632176 3.697869 33 H 7.420919 7.334882 2.694108 4.967630 4.657621 34 H 2.936730 2.589470 4.469402 2.438298 2.756156 35 H 6.167421 2.681323 4.498531 6.014905 6.315565 36 H 3.745864 5.603912 3.096748 3.329346 4.065860 37 H 2.444509 6.528670 8.107226 5.261547 6.108774 38 H 4.422286 8.078540 9.421927 7.191327 8.107710 39 H 6.775169 9.906978 11.161602 9.470057 10.412783 40 H 7.129120 9.127307 9.009836 9.037512 9.974350 41 H 4.921924 7.074140 6.714509 6.586033 7.511164 42 H 5.273159 6.512200 2.264358 3.356922 3.554763 43 H 4.721897 6.966264 3.802546 2.592146 2.725041 6 7 8 9 10 6 N 0.000000 7 N 2.250840 0.000000 8 N 2.184931 1.350191 0.000000 9 N 8.185476 6.613701 6.141798 0.000000 10 N 15.685072 14.229097 13.667358 7.617616 0.000000 11 C 1.355037 1.320982 2.088332 7.813744 15.416296 12 C 1.322357 2.198393 1.340792 7.192391 14.597487 13 C 3.609207 2.433128 1.455060 4.896694 12.343035 14 C 4.489885 2.864632 2.438488 3.775274 11.377427 15 C 4.921258 3.693648 3.265882 3.605329 10.986539 16 C 5.568273 4.189898 4.200242 4.012864 11.120330 17 C 6.151163 5.130239 5.128128 4.801218 11.346791 18 C 6.397400 5.787346 5.485318 5.066159 11.207077 19 C 5.607109 5.255904 4.685524 5.030439 11.441066 20 C 4.698928 4.168353 3.468863 4.534834 11.500345 21 C 5.778853 4.323206 3.755073 2.409525 9.955338 22 C 7.087943 5.388938 5.042201 1.300621 8.875324 23 C 9.196837 7.251419 7.178054 2.308004 7.765921 24 C 9.304359 7.561148 7.249361 1.377552 6.863611 25 C 10.631546 8.973356 8.576307 2.459646 5.388630 26 C 11.809388 10.032887 9.739640 3.740959 4.831881 27 C 13.044228 11.335123 10.975514 4.879782 3.509326 28 C 13.217083 11.681655 11.179489 5.072862 2.596189 29 C 12.186273 10.796357 10.191812 4.226733 3.509280 30 C 10.858035 9.421866 8.850716 2.840771 4.833013 31 C 14.578837 13.090539 12.552333 6.477583 1.157964 32 H 2.151531 2.101153 3.129036 8.567815 16.173646 33 H 2.153033 3.226151 2.128912 7.335701 14.513095 34 H 5.900116 4.201266 4.477398 4.109498 11.208313 35 H 7.438610 6.871516 6.565118 5.471611 10.915728 36 H 6.019924 4.869658 4.029220 2.567462 9.719714 37 H 10.056496 8.029060 8.070327 3.351510 7.730721 38 H 11.849228 9.944428 9.785391 4.095299 5.635599 39 H 13.955734 12.174767 11.879268 5.845072 3.488929 40 H 12.506499 11.273985 10.570374 4.861051 3.488930 41 H 10.080207 8.794954 8.124576 2.467844 5.651098 42 H 3.929958 3.304826 2.069534 4.940945 12.126649 43 H 4.145860 2.801605 2.086807 5.117796 12.440926 11 12 13 14 15 11 C 0.000000 12 C 2.092938 0.000000 13 C 3.482267 2.536213 0.000000 14 C 4.059569 3.624267 1.516094 0.000000 15 C 4.634059 4.127221 2.679502 1.559119 0.000000 16 C 5.038119 5.067656 3.892692 2.588150 1.482631 17 C 5.746216 5.759778 4.984537 3.821931 2.454117 18 C 6.295232 5.879509 5.296733 4.365785 2.817990 19 C 5.731925 4.930086 4.480547 3.865540 2.420800 20 C 4.792835 3.862464 3.151932 2.666163 1.472059 21 C 5.474502 4.792588 2.594967 1.470369 1.577792 22 C 6.612535 6.177705 3.879422 2.616142 2.672881 23 C 8.508534 8.407833 6.081642 4.784192 4.869941 24 C 8.799365 8.379498 6.032860 4.828991 4.726738 25 C 10.198802 9.649323 7.310781 6.184154 5.969526 26 C 11.283865 10.870499 8.487912 7.328078 7.190667 27 C 12.576471 12.062942 9.693075 8.580066 8.369451 28 C 12.884824 12.166568 9.871342 8.846029 8.512786 29 C 11.957148 11.098286 8.888591 7.934609 7.520254 30 C 10.591511 9.793642 7.560187 6.563423 6.185489 31 C 14.284363 13.505695 11.233708 10.244391 9.875467 32 H 1.080401 3.137301 4.464855 4.874911 5.396769 33 H 3.152540 1.080433 2.871205 4.073546 4.449411 34 H 5.140533 5.502268 4.172003 2.768481 2.225387 35 H 7.360003 6.927819 6.325649 5.356433 3.799983 36 H 5.942762 4.882824 2.756855 2.182742 2.211416 37 H 9.281266 9.330951 7.024356 5.723279 5.842003 38 H 11.211346 10.983874 8.584474 7.379615 7.362454 39 H 13.429699 13.002770 10.607648 9.474039 9.309724 40 H 12.386978 11.379493 9.276199 8.418717 7.921912 41 H 9.915052 8.982723 6.850104 5.939914 5.477438 42 H 4.143778 2.663219 1.087238 2.176311 2.904252 43 H 3.905005 3.163366 1.093499 2.118501 3.550620 16 17 18 19 20 16 C 0.000000 17 C 1.346244 0.000000 18 C 2.417344 1.453779 0.000000 19 C 2.757038 2.367284 1.345280 0.000000 20 C 2.442135 2.732946 2.359467 1.332491 0.000000 21 C 2.635741 3.728544 4.053286 3.627746 2.650180 22 C 3.087927 4.128702 4.645761 4.578273 3.874842 23 C 4.713488 5.562371 6.302483 6.608994 6.133585 24 C 4.823512 5.558377 5.989604 6.172731 5.771868 25 C 6.081546 6.640962 6.883307 7.090882 6.839899 26 C 7.158647 7.706568 8.063046 8.380020 8.147092 27 C 8.365863 8.809823 9.033082 9.350871 9.210710 28 C 8.640272 8.984535 8.981458 9.209074 9.155611 29 C 7.783200 8.100746 7.949460 8.062737 8.023800 30 C 6.469916 6.887108 6.831910 6.919669 6.782383 31 C 10.006919 10.279273 10.192821 10.424796 10.439909 32 H 5.557487 6.187016 6.862407 6.454503 5.626683 33 H 5.562820 6.173796 6.051226 4.932998 3.912248 34 H 1.082992 2.110268 3.402216 3.839725 3.431919 35 H 3.305440 2.191655 1.088472 2.162240 3.332583 36 H 3.477439 4.382714 4.368542 3.693351 2.727346 37 H 5.533098 6.324657 7.154573 7.568184 7.137270 38 H 7.213009 7.836480 8.376545 8.757111 8.459273 39 H 9.230791 9.676434 9.972023 10.347580 10.207384 40 H 8.277676 8.506609 8.173671 8.204304 8.242445 41 H 5.916890 6.308571 6.101785 6.053390 5.918172 42 H 4.311630 5.250081 5.266134 4.249339 2.949419 43 H 4.674828 5.870133 6.284406 5.521646 4.195010 21 22 23 24 25 21 C 0.000000 22 C 1.477583 0.000000 23 C 3.889143 2.423790 0.000000 24 C 3.613068 2.216669 1.368175 0.000000 25 C 4.865100 3.587610 2.539462 1.475118 0.000000 26 C 6.097968 4.721740 3.021597 2.507010 1.401259 27 C 7.283452 5.974173 4.404948 3.778373 2.422082 28 C 7.450477 6.306338 5.206916 4.267444 2.792441 29 C 6.489786 5.519030 4.953746 3.764941 2.422121 30 C 5.127937 4.132676 3.772488 2.485570 1.400454 31 C 8.831636 7.727270 6.620941 5.705656 4.230666 32 H 6.300124 7.327457 9.053581 9.465864 10.895161 33 H 5.008069 6.459233 8.793487 8.602852 9.776763 34 H 2.963811 3.062445 4.264863 4.677559 6.023515 35 H 4.867631 5.265956 6.675460 6.275391 6.983058 36 H 1.085497 2.131994 4.486683 3.912036 4.945653 37 H 4.931257 3.482673 1.080184 2.213022 2.945297 38 H 6.292855 4.840115 2.721662 2.734470 2.162437 39 H 8.227931 6.868536 5.066796 4.654131 3.406292 40 H 6.952225 6.157113 5.896791 4.634888 3.406457 41 H 4.472633 3.735433 4.040013 2.676823 2.147144 42 H 2.748640 4.141844 6.476989 6.198146 7.343345 43 H 3.083950 4.114200 6.093097 6.134299 7.409901 26 27 28 29 30 26 C 0.000000 27 C 1.385771 0.000000 28 C 2.407596 1.400070 0.000000 29 C 2.790298 2.427775 1.398939 0.000000 30 C 2.415700 2.790704 2.407910 1.387042 0.000000 31 C 3.722002 2.455790 1.438225 2.455625 3.723011 32 H 11.918905 13.238963 13.619664 12.745128 11.369330 33 H 11.054842 12.177847 12.163189 11.022577 9.773516 34 H 6.954139 8.232572 8.679574 7.966129 6.636376 35 H 8.110725 8.964032 8.831444 7.818034 6.827865 36 H 6.264175 7.329349 7.313403 6.229011 4.938208 37 H 2.912120 4.245992 5.282362 5.311511 4.313325 38 H 1.084601 2.133408 3.385890 3.874807 3.403688 39 H 2.149089 1.084080 2.156646 3.408526 3.874759 40 H 3.874502 3.408691 2.155504 1.084226 2.150434 41 H 3.394272 3.874150 3.393776 2.147615 1.083505 42 H 8.602215 9.717840 9.743092 8.659583 7.391544 43 H 8.500127 9.716392 9.970072 9.067232 7.752962 31 32 33 34 35 31 C 0.000000 32 H 15.032750 0.000000 33 H 13.453865 4.168721 0.000000 34 H 10.076210 5.529671 6.133573 0.000000 35 H 9.956464 7.895668 7.042730 4.188501 0.000000 36 H 8.632916 6.866085 4.862736 3.974351 5.111745 37 H 6.624749 9.747724 9.770891 4.956161 7.469007 38 H 4.587099 11.773394 11.265076 6.847657 8.488248 39 H 2.674275 14.052982 13.155852 9.016585 9.885974 40 H 2.674124 13.219266 11.207022 8.581181 7.976473 41 H 4.600393 10.740389 8.892896 6.235172 6.136583 42 H 11.051753 5.193138 2.565613 4.797005 6.236911 43 H 11.331980 4.814163 3.509157 4.761755 7.297332 36 37 38 39 40 36 H 0.000000 37 H 5.559861 0.000000 38 H 6.612806 2.250563 0.000000 39 H 8.327954 4.697882 2.460211 0.000000 40 H 6.551970 6.333422 4.958980 4.301564 0.000000 41 H 4.136989 4.787355 4.296091 4.958218 2.482653 42 H 2.483699 7.484103 8.829659 10.684251 8.927952 43 H 3.235450 6.972115 8.526838 10.583102 9.508757 41 42 43 41 H 0.000000 42 H 6.577336 0.000000 43 H 7.129898 1.780326 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3274203 0.0637899 0.0618689 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478731484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.007172 -0.002076 0.001472 Rot= 1.000000 0.000031 0.000062 -0.000160 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1946 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2487 1741. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373240 A.U. after 10 cycles NFock= 10 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 -0.000066198 -0.000046914 0.000058807 2 9 0.000184561 0.000078835 0.000015385 3 9 0.000144518 0.000049630 0.000038188 4 8 -0.000013568 -0.000231967 -0.000282510 5 1 -0.000040873 0.000053680 0.000201564 6 7 0.000027726 0.000151918 0.000068985 7 7 -0.000067175 -0.000123904 -0.000058669 8 7 -0.000035472 0.000169611 0.000050006 9 7 0.000065266 0.000077344 -0.000136800 10 7 -0.000039298 0.000048346 0.000130425 11 6 -0.000017040 -0.000172701 0.000062330 12 6 0.000076877 0.000096642 -0.000204158 13 6 0.000260082 -0.000064710 -0.000031653 14 6 0.000021359 0.000314466 0.000100408 15 6 -0.000140256 -0.000164422 0.000145608 16 6 0.000251779 0.000107727 0.000069023 17 6 -0.000423012 -0.000115320 -0.000186258 18 6 -0.000027424 0.000041544 0.000153702 19 6 0.000166225 -0.000078399 -0.000247834 20 6 -0.000239888 0.000055073 0.000103193 21 6 0.000057995 0.000008796 -0.000217525 22 6 0.000037010 0.000196975 0.000022390 23 6 -0.000033170 -0.000140397 -0.000001510 24 6 -0.000085200 -0.000121909 0.000068135 25 6 -0.000025055 -0.000111737 -0.000042534 26 6 -0.000066178 -0.000130817 0.000093858 27 6 -0.000047484 -0.000176816 0.000003724 28 6 -0.000021715 0.000083764 0.000092709 29 6 0.000088278 0.000084933 -0.000143070 30 6 0.000036013 0.000295322 0.000135541 31 6 0.000089655 -0.000126478 -0.000288239 32 1 -0.000011150 0.000005411 0.000050768 33 1 -0.000003892 -0.000055185 0.000034317 34 1 0.000000585 0.000018685 0.000060880 35 1 -0.000022398 -0.000029868 0.000042316 36 1 0.000017285 -0.000063776 -0.000026280 37 1 0.000007250 0.000038748 0.000033098 38 1 -0.000005178 0.000045857 0.000023257 39 1 0.000005347 -0.000021894 -0.000031143 40 1 0.000009580 0.000000554 -0.000018986 41 1 -0.000026000 -0.000012150 0.000059464 42 1 0.000045498 -0.000081918 0.000020724 43 1 -0.000135264 0.000047422 -0.000021637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423012 RMS 0.000117248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249853 RMS 0.000065301 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= -6.34D-06 DEPred=-6.22D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.5537D-01 8.7938D-02 Trust test= 1.02D+00 RLast= 2.93D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00980 0.01061 0.01102 0.01137 Eigenvalues --- 0.01440 0.01574 0.01580 0.01635 0.01721 Eigenvalues --- 0.01770 0.01788 0.01852 0.01923 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 0.02647 0.02766 0.02924 Eigenvalues --- 0.03412 0.04667 0.05566 0.05764 0.06699 Eigenvalues --- 0.07810 0.09143 0.09235 0.11179 0.12753 Eigenvalues --- 0.13543 0.15635 0.15808 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16244 Eigenvalues --- 0.16307 0.17841 0.18040 0.20598 0.21105 Eigenvalues --- 0.21959 0.22385 0.22960 0.23181 0.23294 Eigenvalues --- 0.23777 0.24254 0.24446 0.24503 0.24707 Eigenvalues --- 0.24949 0.24997 0.25173 0.25917 0.26345 Eigenvalues --- 0.29187 0.30141 0.30562 0.31373 0.32024 Eigenvalues --- 0.33148 0.33443 0.33933 0.34513 0.34959 Eigenvalues --- 0.35060 0.35114 0.35133 0.35234 0.35293 Eigenvalues --- 0.35401 0.35437 0.35516 0.35605 0.35679 Eigenvalues --- 0.35918 0.35942 0.36425 0.39722 0.41247 Eigenvalues --- 0.41983 0.42489 0.43301 0.45730 0.46428 Eigenvalues --- 0.46721 0.47442 0.47906 0.48675 0.48965 Eigenvalues --- 0.49742 0.51282 0.52207 0.53099 0.54259 Eigenvalues --- 0.54847 0.56815 0.58304 0.59046 0.60518 Eigenvalues --- 0.62142 0.64750 1.30295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.11485754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67496 -0.29459 -0.27613 -0.18069 -0.05776 RFO-DIIS coefs: 0.03665 0.08729 0.01027 Iteration 1 RMS(Cart)= 0.00427361 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29447 0.00014 -0.00016 0.00040 0.00024 3.29472 R2 3.23931 -0.00003 0.00031 -0.00027 0.00004 3.23935 R3 2.53631 -0.00020 -0.00095 0.00036 -0.00059 2.53572 R4 2.54904 0.00013 0.00097 -0.00040 0.00057 2.54961 R5 1.84846 -0.00021 0.00141 -0.00114 0.00027 1.84873 R6 2.60599 0.00020 -0.00010 0.00025 0.00014 2.60614 R7 2.56065 0.00017 -0.00057 0.00053 -0.00004 2.56061 R8 2.49889 -0.00006 -0.00081 0.00037 -0.00045 2.49845 R9 2.55149 0.00010 0.00082 -0.00050 0.00032 2.55181 R10 2.49630 -0.00010 0.00004 -0.00011 -0.00007 2.49623 R11 2.53373 0.00009 0.00060 -0.00021 0.00039 2.53412 R12 2.74966 -0.00001 -0.00055 0.00036 -0.00019 2.74947 R13 2.45782 -0.00002 -0.00047 0.00028 -0.00019 2.45763 R14 2.60320 0.00022 0.00002 0.00026 0.00028 2.60347 R15 2.18823 0.00015 -0.00020 0.00021 0.00001 2.18824 R16 2.04166 -0.00004 0.00018 -0.00021 -0.00003 2.04163 R17 2.04172 -0.00004 0.00016 -0.00019 -0.00003 2.04170 R18 2.86500 0.00013 0.00042 0.00007 0.00048 2.86548 R19 2.05458 -0.00005 0.00005 -0.00015 -0.00010 2.05448 R20 2.06641 -0.00012 0.00025 -0.00040 -0.00015 2.06626 R21 2.94631 0.00005 0.00016 0.00045 0.00061 2.94692 R22 2.77859 -0.00005 -0.00036 -0.00013 -0.00049 2.77811 R23 2.80177 -0.00012 -0.00051 -0.00022 -0.00073 2.80104 R24 2.78179 0.00001 -0.00004 -0.00031 -0.00036 2.78143 R25 2.98160 -0.00014 0.00081 -0.00039 0.00041 2.98200 R26 2.54403 0.00013 0.00036 0.00000 0.00036 2.54439 R27 2.04656 -0.00001 0.00009 -0.00010 -0.00000 2.04655 R28 2.74725 0.00003 -0.00071 0.00012 -0.00059 2.74666 R29 2.54221 0.00012 0.00021 0.00037 0.00058 2.54279 R30 2.05691 0.00001 0.00031 -0.00013 0.00018 2.05709 R31 2.51804 -0.00007 0.00005 0.00022 0.00026 2.51831 R32 2.79223 0.00008 -0.00006 0.00021 0.00015 2.79238 R33 2.05129 -0.00005 0.00017 -0.00020 -0.00003 2.05126 R34 2.58548 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 0.00016 -0.00002 2.78755 R37 2.64799 0.00011 -0.00025 0.00033 0.00007 2.64807 R38 2.64647 0.00025 0.00012 0.00031 0.00043 2.64690 R39 2.61873 -0.00011 -0.00029 0.00004 -0.00026 2.61847 R40 2.04960 -0.00005 0.00029 -0.00029 0.00000 2.04960 R41 2.64575 0.00015 0.00007 0.00017 0.00024 2.64599 R42 2.04861 -0.00001 0.00020 -0.00015 0.00005 2.04866 R43 2.64361 0.00010 -0.00002 0.00016 0.00014 2.64375 R44 2.71785 -0.00018 0.00010 -0.00039 -0.00029 2.71756 R45 2.62113 -0.00018 -0.00027 -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 -0.00009 2.04744 A1 1.55358 0.00010 0.00010 0.00010 0.00020 1.55377 A2 1.87010 0.00000 -0.00059 0.00019 -0.00040 1.86971 A3 1.79468 0.00003 0.00160 -0.00121 0.00039 1.79507 A4 1.79501 -0.00003 0.00075 -0.00075 0.00000 1.79501 A5 1.91219 0.00004 -0.00059 0.00051 -0.00008 1.91211 A6 2.09889 -0.00019 -0.00019 -0.00033 -0.00052 2.09837 A7 2.27207 0.00016 0.00079 -0.00018 0.00061 2.27268 A8 1.94936 -0.00001 0.00034 -0.00024 0.00010 1.94946 A9 1.99858 0.00001 -0.00121 0.00108 -0.00013 1.99845 A10 2.15943 0.00003 0.00052 -0.00031 0.00021 2.15965 A11 2.12517 -0.00005 0.00069 -0.00077 -0.00009 2.12509 A12 1.92430 -0.00005 -0.00055 0.00037 -0.00018 1.92412 A13 2.21654 0.00007 -0.00002 0.00016 0.00014 2.21668 A14 2.14234 -0.00002 0.00056 -0.00053 0.00004 2.14237 A15 1.92505 -0.00013 -0.00076 0.00003 -0.00073 1.92432 A16 1.88694 0.00006 0.00002 0.00036 0.00038 1.88732 A17 1.90434 0.00005 0.00016 0.00008 0.00024 1.90458 A18 1.96156 0.00009 0.00004 0.00050 0.00053 1.96209 A19 1.87519 -0.00005 -0.00005 -0.00061 -0.00066 1.87453 A20 1.91025 -0.00002 0.00061 -0.00037 0.00023 1.91048 A21 1.98135 -0.00010 -0.00101 0.00018 -0.00082 1.98052 A22 2.00689 -0.00008 -0.00021 -0.00019 -0.00040 2.00649 A23 2.00169 0.00000 0.00062 -0.00017 0.00046 2.00215 A24 2.11567 0.00018 0.00028 0.00009 0.00037 2.11604 A25 2.10586 0.00009 0.00071 0.00012 0.00083 2.10669 A26 2.03491 0.00000 -0.00115 0.00021 -0.00094 2.03397 A27 2.14951 0.00001 0.00002 -0.00017 -0.00015 2.14936 A28 1.94581 -0.00001 0.00094 -0.00022 0.00071 1.94653 A29 2.07481 -0.00001 -0.00018 0.00020 0.00002 2.07483 A30 2.10548 0.00002 -0.00006 0.00016 0.00010 2.10559 A31 2.09907 0.00011 -0.00018 0.00042 0.00024 2.09931 A32 2.08564 -0.00007 0.00032 -0.00037 -0.00005 2.08559 A33 2.09837 -0.00004 -0.00016 -0.00004 -0.00019 2.09817 A34 2.10978 0.00009 0.00054 -0.00019 0.00034 2.11012 A35 2.07351 0.00005 -0.00017 0.00019 0.00002 2.07354 A36 2.08280 -0.00013 -0.00040 -0.00009 -0.00049 2.08231 A37 2.01496 0.00000 0.00181 -0.00043 0.00138 2.01634 A38 2.06642 -0.00003 -0.00095 0.00012 -0.00083 2.06559 A39 2.18206 0.00003 -0.00052 0.00020 -0.00032 2.18174 A40 2.15648 0.00002 -0.00163 0.00007 -0.00156 2.15492 A41 2.06266 -0.00002 -0.00045 -0.00022 -0.00067 2.06199 A42 2.12980 0.00001 -0.00045 -0.00002 -0.00047 2.12933 A43 2.08157 0.00001 0.00106 0.00029 0.00135 2.08293 A44 2.18354 -0.00002 -0.00014 0.00035 0.00021 2.18374 A45 2.03322 -0.00001 0.00062 -0.00074 -0.00013 2.03309 A46 2.12950 -0.00013 -0.00039 -0.00033 -0.00073 2.12877 A47 1.93578 0.00008 -0.00010 0.00013 0.00003 1.93581 A48 1.94878 0.00003 -0.00006 0.00025 0.00020 1.94898 A49 1.99306 -0.00008 -0.00015 -0.00004 -0.00019 1.99287 A50 2.19291 -0.00002 -0.00010 -0.00002 -0.00011 2.19280 A51 2.09715 0.00010 0.00024 0.00006 0.00030 2.09745 A52 1.93201 -0.00006 -0.00018 -0.00001 -0.00019 1.93182 A53 2.10028 0.00008 0.00078 -0.00021 0.00057 2.10085 A54 2.25089 -0.00002 -0.00060 0.00022 -0.00038 2.25050 A55 1.99670 0.00005 -0.00011 0.00020 0.00009 1.99679 A56 2.07861 0.00003 -0.00014 0.00015 0.00001 2.07862 A57 2.20785 -0.00008 0.00024 -0.00035 -0.00010 2.20775 A58 2.11649 -0.00008 0.00027 -0.00040 -0.00013 2.11636 A59 2.08742 0.00003 -0.00020 0.00020 0.00000 2.08742 A60 2.07928 0.00005 -0.00007 0.00020 0.00013 2.07941 A61 2.10656 -0.00004 0.00007 -0.00014 -0.00007 2.10649 A62 2.10065 0.00004 -0.00038 0.00037 -0.00001 2.10065 A63 2.07594 -0.00000 0.00032 -0.00024 0.00008 2.07602 A64 2.08720 -0.00005 0.00036 -0.00037 -0.00001 2.08720 A65 2.10237 -0.00001 0.00032 -0.00027 0.00005 2.10243 A66 2.09360 0.00006 -0.00069 0.00064 -0.00005 2.09355 A67 2.09978 0.00011 -0.00071 0.00075 0.00004 2.09982 A68 2.09113 -0.00006 0.00025 -0.00033 -0.00008 2.09105 A69 2.09227 -0.00005 0.00047 -0.00042 0.00004 2.09231 A70 2.08748 -0.00006 0.00061 -0.00056 0.00005 2.08753 A71 2.09320 0.00005 -0.00075 0.00065 -0.00010 2.09310 A72 2.10250 0.00001 0.00015 -0.00009 0.00005 2.10255 A73 2.10603 -0.00002 -0.00025 0.00012 -0.00014 2.10590 A74 2.07833 0.00004 -0.00047 0.00043 -0.00004 2.07829 A75 2.09882 -0.00002 0.00073 -0.00055 0.00017 2.09900 A76 3.14184 -0.00001 -0.00159 0.00076 -0.00082 3.14102 A77 3.14160 -0.00000 0.00006 -0.00033 -0.00027 3.14133 D1 0.00894 -0.00001 0.00003 -0.00048 -0.00046 0.00849 D2 3.13800 -0.00001 -0.00017 -0.00060 -0.00077 3.13723 D3 -0.01018 0.00001 0.00003 0.00044 0.00047 -0.00971 D4 3.12732 0.00001 -0.00006 0.00025 0.00020 3.12752 D5 -0.89833 -0.00002 -0.00357 0.00101 -0.00257 -0.90090 D6 1.64533 0.00005 -0.00485 0.00117 -0.00368 1.64166 D7 2.86621 -0.00004 -0.00429 0.00077 -0.00352 2.86270 D8 -0.00708 0.00003 -0.00018 0.00119 0.00101 -0.00607 D9 3.13466 -0.00000 0.00038 -0.00041 -0.00004 3.13462 D10 0.00593 -0.00003 -0.00007 -0.00077 -0.00084 0.00509 D11 -3.13035 -0.00003 0.00208 -0.00227 -0.00019 -3.13055 D12 -0.00116 0.00000 -0.00039 0.00056 0.00017 -0.00099 D13 3.13290 0.00003 0.00075 0.00081 0.00156 3.13446 D14 0.00520 -0.00002 0.00035 -0.00110 -0.00075 0.00446 D15 -3.13653 0.00001 -0.00020 0.00047 0.00027 -3.13625 D16 -0.00320 0.00001 0.00030 0.00014 0.00045 -0.00275 D17 3.13335 0.00002 -0.00174 0.00157 -0.00017 3.13318 D18 -3.13628 -0.00001 -0.00097 -0.00014 -0.00111 -3.13739 D19 0.00027 -0.00000 -0.00302 0.00129 -0.00173 -0.00146 D20 -0.82169 0.00004 0.00094 0.00018 0.00113 -0.82056 D21 -2.97278 -0.00003 0.00137 -0.00069 0.00068 -2.97210 D22 1.23427 -0.00007 0.00053 -0.00049 0.00004 1.23431 D23 2.31062 0.00006 0.00234 0.00050 0.00283 2.31345 D24 0.15952 -0.00000 0.00276 -0.00037 0.00239 0.16191 D25 -1.91662 -0.00004 0.00193 -0.00018 0.00175 -1.91487 D26 -0.00502 0.00001 -0.00008 0.00038 0.00031 -0.00471 D27 -3.13483 0.00001 0.00011 0.00050 0.00061 -3.13422 D28 -0.00317 -0.00000 0.00010 -0.00003 0.00007 -0.00310 D29 -3.13750 -0.00001 -0.00019 0.00000 -0.00018 -3.13769 D30 1.20335 -0.00004 0.00235 -0.00028 0.00208 1.20542 D31 -1.29894 0.00000 0.00393 -0.00034 0.00360 -1.29534 D32 -2.60220 -0.00005 0.00304 -0.00014 0.00289 -2.59931 D33 -2.97285 0.00001 0.00187 0.00054 0.00241 -2.97043 D34 0.80806 0.00005 0.00345 0.00047 0.00393 0.81198 D35 -0.49521 -0.00001 0.00255 0.00067 0.00323 -0.49198 D36 -0.87048 0.00000 0.00261 -0.00003 0.00259 -0.86789 D37 2.91042 0.00004 0.00419 -0.00009 0.00410 2.91453 D38 1.60716 -0.00001 0.00330 0.00011 0.00340 1.61056 D39 -0.03696 0.00003 0.00063 -0.00032 0.00031 -0.03664 D40 -2.56279 0.00004 0.00071 0.00007 0.00077 -2.56202 D41 2.45670 -0.00002 -0.00123 -0.00013 -0.00137 2.45533 D42 -0.06914 -0.00001 -0.00116 0.00026 -0.00090 -0.07004 D43 0.07279 -0.00001 -0.00010 -0.00014 -0.00024 0.07255 D44 2.66814 -0.00001 0.00080 -0.00039 0.00041 2.66855 D45 -2.39767 0.00004 -0.00021 -0.00040 -0.00062 -2.39829 D46 0.19768 0.00004 0.00069 -0.00065 0.00004 0.19771 D47 -2.88624 0.00002 0.00335 0.00075 0.00410 -2.88214 D48 0.27084 0.00002 0.00436 0.00025 0.00461 0.27545 D49 -0.29108 0.00002 0.00307 0.00040 0.00347 -0.28761 D50 2.86600 0.00002 0.00408 -0.00010 0.00398 2.86998 D51 2.28165 0.00002 0.00419 0.00068 0.00487 2.28652 D52 -0.84446 0.00003 0.00521 0.00018 0.00539 -0.83907 D53 0.08589 -0.00005 -0.00523 -0.00123 -0.00646 0.07942 D54 3.08545 -0.00004 -0.00389 -0.00091 -0.00480 3.08064 D55 -2.46727 -0.00005 -0.00453 -0.00099 -0.00552 -2.47280 D56 0.53228 -0.00004 -0.00319 -0.00067 -0.00386 0.52842 D57 1.25454 -0.00004 -0.00564 -0.00129 -0.00693 1.24761 D58 -2.02909 -0.00003 -0.00430 -0.00097 -0.00527 -2.03436 D59 -0.19997 -0.00004 -0.00141 -0.00053 -0.00194 -0.20191 D60 -2.55290 -0.00003 -0.00074 -0.00072 -0.00146 -2.55436 D61 2.31976 -0.00004 0.00014 -0.00034 -0.00020 2.31955 D62 -0.03316 -0.00004 0.00081 -0.00054 0.00027 -0.03289 D63 3.13589 -0.00001 -0.00077 0.00009 -0.00067 3.13522 D64 -0.20566 -0.00002 -0.00097 -0.00042 -0.00139 -0.20704 D65 -0.02130 -0.00001 -0.00179 0.00060 -0.00119 -0.02249 D66 2.92034 -0.00002 -0.00199 0.00008 -0.00191 2.91843 D67 -2.83240 0.00002 -0.00059 -0.00003 -0.00061 -2.83301 D68 0.51061 0.00000 -0.00224 0.00048 -0.00175 0.50886 D69 0.50497 0.00002 -0.00048 0.00052 0.00005 0.50503 D70 -2.43520 0.00000 -0.00213 0.00103 -0.00109 -2.43629 D71 -0.26623 -0.00008 0.00009 -0.00089 -0.00080 -0.26703 D72 2.65877 -0.00006 0.00183 -0.00146 0.00038 2.65915 D73 2.73188 0.00007 0.00323 0.00125 0.00448 2.73636 D74 -0.26200 0.00006 0.00183 0.00094 0.00276 -0.25924 D75 -0.12168 0.00000 0.00391 -0.00048 0.00343 -0.11826 D76 3.00668 0.00000 0.00369 -0.00060 0.00309 3.00977 D77 1.19598 -0.00000 0.00355 -0.00012 0.00343 1.19941 D78 -1.95883 -0.00000 0.00334 -0.00024 0.00309 -1.95574 D79 -2.73941 0.00001 0.00285 0.00003 0.00288 -2.73652 D80 0.38896 0.00001 0.00264 -0.00010 0.00255 0.39151 D81 0.00984 -0.00001 -0.00008 -0.00033 -0.00041 0.00943 D82 -3.13964 -0.00000 0.00023 -0.00036 -0.00013 -3.13978 D83 -3.12720 -0.00000 0.00001 -0.00012 -0.00011 -3.12731 D84 0.00649 0.00000 0.00032 -0.00016 0.00017 0.00666 D85 -3.01783 -0.00000 -0.00049 -0.00029 -0.00078 -3.01861 D86 0.12478 -0.00001 -0.00028 -0.00050 -0.00078 0.12400 D87 0.13200 -0.00001 -0.00081 -0.00026 -0.00107 0.13092 D88 -3.00858 -0.00001 -0.00061 -0.00047 -0.00107 -3.00965 D89 -3.13339 -0.00000 0.00002 -0.00006 -0.00004 -3.13343 D90 0.01708 -0.00000 0.00001 -0.00019 -0.00019 0.01689 D91 0.00719 0.00000 -0.00019 0.00015 -0.00004 0.00715 D92 -3.12553 -0.00000 -0.00020 0.00001 -0.00019 -3.12572 D93 3.13492 0.00000 -0.00006 0.00011 0.00004 3.13497 D94 -0.00526 0.00000 -0.00014 0.00013 -0.00001 -0.00527 D95 -0.00567 0.00000 0.00014 -0.00009 0.00004 -0.00563 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00001 3.13732 D97 -0.00370 -0.00000 0.00013 -0.00010 0.00003 -0.00368 D98 -3.14096 -0.00000 0.00006 -0.00010 -0.00004 -3.14099 D99 3.12914 0.00000 0.00014 0.00003 0.00018 3.12932 D100 -0.00812 0.00000 0.00008 0.00004 0.00011 -0.00800 D101 -0.00137 -0.00000 -0.00003 0.00000 -0.00003 -0.00139 D102 -3.14068 0.00000 -0.00010 0.00009 -0.00002 -3.14069 D103 3.13591 0.00000 0.00004 -0.00000 0.00004 3.13595 D104 -0.00340 0.00000 -0.00003 0.00008 0.00005 -0.00335 D105 0.00286 0.00000 -0.00002 0.00005 0.00003 0.00289 D106 -3.14006 0.00000 -0.00008 0.00008 -0.00001 -3.14007 D107 -3.14102 -0.00000 0.00006 -0.00004 0.00002 -3.14100 D108 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D109 0.00071 -0.00000 -0.00004 -0.00000 -0.00004 0.00067 D110 3.14087 -0.00000 0.00004 -0.00002 0.00002 3.14089 D111 -3.13955 -0.00000 0.00003 -0.00003 0.00000 -3.13955 D112 0.00061 0.00000 0.00011 -0.00005 0.00006 0.00067 Item Value Threshold Converged? Maximum Force 0.000250 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.024253 0.000006 NO RMS Displacement 0.004273 0.000004 NO Predicted change in Energy=-2.953434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625225 5.308026 7.287124 2 9 0 -1.115104 7.944064 3.850320 3 9 0 3.889489 9.615674 3.867357 4 8 0 3.108502 5.623577 4.900713 5 1 0 3.250506 5.387364 3.962034 6 7 0 5.273883 7.444195 0.954246 7 7 0 4.348072 6.049895 2.459059 8 7 0 4.955195 7.081001 3.084914 9 7 0 2.051238 7.542217 8.476967 10 7 0 -0.384667 9.407393 15.449480 11 6 0 4.563268 6.313297 1.182653 12 6 0 5.498774 7.901581 2.174174 13 6 0 4.937941 7.168991 4.537106 14 6 0 3.536149 6.924844 5.061212 15 6 0 2.420978 8.006008 4.922125 16 6 0 1.061798 7.516588 4.590240 17 6 0 0.117154 8.374731 4.161143 18 6 0 0.352129 9.804835 4.271410 19 6 0 1.641114 10.186787 4.214534 20 6 0 2.664070 9.345729 4.363148 21 6 0 3.071597 7.576855 6.294217 22 6 0 2.287497 6.919181 7.360113 23 6 0 0.990323 5.529147 8.863972 24 6 0 1.316148 6.767081 9.346941 25 6 0 0.950776 7.318464 10.665432 26 6 0 0.332882 6.523589 11.640119 27 6 0 -0.014042 7.056174 12.871371 28 6 0 0.260276 8.401766 13.144663 29 6 0 0.882197 9.205061 12.182808 30 6 0 1.223395 8.661880 10.953212 31 6 0 -0.096734 8.959122 14.421358 32 1 0 4.193991 5.668040 0.398744 33 1 0 6.031886 8.802017 2.443083 34 1 0 0.829594 6.465552 4.709700 35 1 0 -0.475152 10.442475 4.577998 36 1 0 3.700078 8.368710 6.689501 37 1 0 0.417060 4.745160 9.336787 38 1 0 0.126029 5.477170 11.443699 39 1 0 -0.491437 6.437635 13.622894 40 1 0 1.092977 10.245903 12.401592 41 1 0 1.704797 9.274466 10.200301 42 1 0 5.322804 8.145172 4.821576 43 1 0 5.582345 6.388585 4.950958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125399 0.000000 3 F 5.947901 5.276411 0.000000 4 O 2.827480 4.932223 4.196975 0.000000 5 H 3.701899 5.060410 4.277367 0.978305 0.000000 6 N 7.614544 7.032515 3.888198 4.855732 4.167901 7 N 5.592359 5.947249 3.861137 2.771273 1.975482 8 N 5.647186 6.178936 2.858761 2.971782 2.558067 9 N 2.566870 5.620770 5.378372 4.193874 5.144536 10 N 9.352461 11.713896 12.347362 11.738653 12.701832 11 C 6.848885 6.482264 4.308980 4.051669 3.210242 12 C 6.919044 6.823097 2.897375 4.282139 3.817386 13 C 4.690403 6.140990 2.744827 2.422264 2.520384 14 C 3.349689 4.913168 2.964912 1.379108 1.911447 15 C 3.674990 3.695467 2.420761 2.479742 2.909843 16 C 3.531059 2.338614 3.595074 2.805152 3.117480 17 C 4.631492 1.341843 3.982054 4.130856 4.333810 18 C 5.562068 2.406773 3.565382 5.047428 5.292481 19 C 5.765706 3.572001 2.345611 4.842205 5.068369 20 C 5.092335 4.063226 1.349196 3.786939 4.021623 21 C 2.868004 4.861680 3.273435 2.399689 3.203897 22 C 1.743489 4.994670 4.694337 2.898497 3.849778 23 C 1.714189 5.949903 7.076088 4.494777 5.399771 24 C 2.543072 6.124468 6.690471 4.928395 5.885795 25 C 3.988697 7.148774 7.754161 6.384387 7.345301 26 C 4.700671 8.049557 9.089899 7.343955 8.291955 27 C 6.076761 9.131267 10.142034 8.679516 9.634235 28 C 6.763511 9.406698 10.035595 9.153876 10.116757 29 C 6.301325 8.660812 8.852069 8.415008 9.368288 30 C 4.984978 7.512317 7.630669 7.029769 7.981742 31 C 8.197130 10.668376 11.300795 10.584993 11.548114 32 H 7.360567 6.729053 5.263821 4.631197 3.696752 33 H 7.422356 7.334566 2.698233 4.968763 4.658663 34 H 2.935303 2.589669 4.471663 2.436970 2.753599 35 H 6.173614 2.679759 4.498744 6.014025 6.309841 36 H 3.745658 5.606000 3.091164 3.329486 4.065663 37 H 2.444913 6.533134 8.105204 5.262531 6.109731 38 H 4.421913 8.079937 9.417632 7.192166 8.108375 39 H 6.774825 9.907648 11.156296 9.470939 10.413329 40 H 7.129075 9.126792 9.002824 9.038331 9.974291 41 H 4.921949 7.074183 6.707867 6.586730 7.510976 42 H 5.272610 6.513865 2.264355 3.356760 3.555100 43 H 4.720601 6.963241 3.801849 2.589915 2.723579 6 7 8 9 10 6 N 0.000000 7 N 2.250703 0.000000 8 N 2.184770 1.350360 0.000000 9 N 8.184521 6.611935 6.141654 0.000000 10 N 15.683914 14.227531 13.667798 7.617641 0.000000 11 C 1.355018 1.320947 2.088438 7.812013 15.414209 12 C 1.322121 2.198640 1.340999 7.193041 14.598496 13 C 3.609083 2.432817 1.454957 4.898454 12.345870 14 C 4.489612 2.862858 2.437997 3.775380 11.377695 15 C 4.919224 3.688734 3.263929 3.603985 10.984567 16 C 5.564832 4.182429 4.196937 4.010772 11.117126 17 C 6.143447 5.118850 5.122367 4.802092 11.346574 18 C 6.387477 5.775098 5.478618 5.068838 11.209374 19 C 5.598956 5.246255 4.680286 5.032920 11.442694 20 C 4.695484 4.162203 3.465851 4.533401 11.498059 21 C 5.777798 4.320813 3.754122 2.409716 9.955675 22 C 7.087262 5.387203 5.041837 1.300521 8.875219 23 C 9.196742 7.250418 7.178159 2.308195 7.765327 24 C 9.303735 7.559751 7.249427 1.377697 6.863308 25 C 10.630719 8.971925 8.576480 2.459768 5.388334 26 C 11.808848 10.031849 9.740021 3.741107 4.831401 27 C 13.043412 11.333881 10.975822 4.879796 3.508880 28 C 13.215880 11.680047 11.179680 5.072845 2.596038 29 C 12.184751 10.794380 10.191791 4.226697 3.509562 30 C 10.856728 9.420016 8.850741 2.840908 4.833020 31 C 14.577436 13.088793 12.552461 6.477437 1.157967 32 H 2.151621 2.101060 3.129121 8.565139 16.170081 33 H 2.152878 3.226401 2.129110 7.337602 14.515681 34 H 5.900245 4.197361 4.476526 4.104134 11.201416 35 H 7.427831 6.859166 6.558771 5.476869 10.921020 36 H 6.018700 4.867590 4.028220 2.568423 9.721174 37 H 10.056865 8.028595 8.070734 3.351621 7.729437 38 H 11.848976 9.943712 9.785827 4.095406 5.635046 39 H 13.955168 12.173840 11.879761 5.845157 3.488162 40 H 12.504851 11.271916 10.570422 4.861159 3.489434 41 H 10.078582 8.792701 8.124353 2.467912 5.651319 42 H 3.930649 3.304810 2.069683 4.942528 12.129336 43 H 4.145258 2.801374 2.086834 5.121750 12.447385 11 12 13 14 15 11 C 0.000000 12 C 2.093068 0.000000 13 C 3.482089 2.536665 0.000000 14 C 4.058593 3.625038 1.516349 0.000000 15 C 4.630154 4.127344 2.680287 1.559444 0.000000 16 C 5.031883 5.066789 3.892060 2.587352 1.482245 17 C 5.734879 5.756193 4.983487 3.821233 2.454110 18 C 6.282113 5.874413 5.296031 4.365332 2.817685 19 C 5.721469 4.926132 4.481095 3.866302 2.421708 20 C 4.787289 3.861699 3.152608 2.666176 1.471870 21 C 5.472636 4.792847 2.595579 1.470111 1.578008 22 C 6.611145 6.178299 3.880287 2.616125 2.672601 23 C 8.507848 8.408803 6.082314 4.784369 4.870294 24 C 8.798028 8.380336 6.034354 4.829158 4.725948 25 C 10.197232 9.650169 7.312742 6.184365 5.968231 26 C 11.282685 10.871495 8.489753 7.328297 7.189517 27 C 12.574965 12.063825 9.695093 8.580192 8.367916 28 C 12.882823 12.167320 9.873719 8.846176 8.510898 29 C 11.954747 11.098855 8.891085 7.934732 7.518184 30 C 10.589354 9.794306 7.562604 6.563672 6.183719 31 C 14.282132 13.506355 11.236145 10.244435 9.873334 32 H 1.080386 3.137406 4.464566 4.873491 5.391720 33 H 3.152658 1.080419 2.872007 4.075179 4.451734 34 H 5.138439 5.503846 4.171706 2.767661 2.225002 35 H 7.346030 6.922594 6.326053 5.357029 3.800312 36 H 5.940976 4.882796 2.757614 2.182417 2.211621 37 H 9.281163 9.332194 7.024974 5.723660 5.842778 38 H 11.210587 10.984910 8.585906 7.379758 7.361572 39 H 13.428518 13.003805 10.609645 9.474240 9.308347 40 H 12.384381 11.380113 9.279078 8.419009 7.919795 41 H 9.912485 8.983195 6.852593 5.940102 5.475495 42 H 4.144203 2.664401 1.087185 2.176870 2.906901 43 H 3.904396 3.163332 1.093418 2.118170 3.551214 16 17 18 19 20 16 C 0.000000 17 C 1.346435 0.000000 18 C 2.416891 1.453468 0.000000 19 C 2.758029 2.368301 1.345586 0.000000 20 C 2.442254 2.733207 2.358869 1.332631 0.000000 21 C 2.635614 3.730327 4.056001 3.630854 2.650286 22 C 3.087302 4.130669 4.648950 4.581455 3.874499 23 C 4.713790 5.565642 6.307173 6.613200 6.133934 24 C 4.822101 5.560092 5.993188 6.175888 5.771006 25 C 6.079436 6.642017 6.886503 7.093512 6.838418 26 C 7.156687 7.707681 8.066277 8.382708 8.145748 27 C 8.363405 8.810441 9.035958 9.353133 9.208920 28 C 8.637369 8.984701 8.983967 9.210875 9.153377 29 C 7.780122 8.100731 7.951787 8.064312 8.021343 30 C 6.467243 6.887556 6.834613 6.921677 6.780276 31 C 10.003699 10.279069 10.195006 10.426242 10.437389 32 H 5.549450 6.172716 6.846205 6.441778 5.619835 33 H 5.564565 6.174007 6.050460 4.933002 3.914646 34 H 1.082989 2.110321 3.401601 3.840748 3.432320 35 H 3.305024 2.190926 1.088566 2.162421 3.332226 36 H 3.477576 4.385199 4.372457 3.697323 2.727599 37 H 5.534096 6.328588 7.159789 7.572786 7.138023 38 H 7.211435 7.837829 8.379829 8.759954 8.458227 39 H 9.228517 9.677161 9.974963 10.349935 10.205740 40 H 8.274501 8.506381 8.175773 8.205600 8.239857 41 H 5.914083 6.308848 6.104322 6.055228 5.915881 42 H 4.313330 5.252396 5.269229 4.253415 2.953026 43 H 4.673099 5.868295 6.283924 5.522858 4.196015 21 22 23 24 25 21 C 0.000000 22 C 1.477662 0.000000 23 C 3.889531 2.424138 0.000000 24 C 3.613373 2.216785 1.368174 0.000000 25 C 4.865405 3.587670 2.539385 1.475106 0.000000 26 C 6.098246 4.721807 3.021281 2.506943 1.401298 27 C 7.283628 5.974095 4.404521 3.778172 2.421949 28 C 7.450679 6.306243 5.206652 4.267289 2.792297 29 C 6.489995 5.518922 4.953656 3.764864 2.422061 30 C 5.128291 4.132756 3.772699 2.485754 1.400680 31 C 8.831727 7.727036 6.620495 5.705347 4.230368 32 H 6.297614 7.325349 9.052229 9.463620 10.892530 33 H 5.009547 6.460860 8.795274 8.604790 9.778836 34 H 2.961801 3.058750 4.261532 4.672436 6.017714 35 H 4.872023 5.271243 6.682662 6.281727 6.989246 36 H 1.085482 2.132191 4.487116 3.912841 4.946686 37 H 4.931765 3.483123 1.080195 2.212832 2.944834 38 H 6.293030 4.840146 2.721158 2.734346 2.162469 39 H 8.228156 6.868536 5.066389 4.653995 3.406233 40 H 6.952611 6.157148 5.896871 4.634966 3.406520 41 H 4.472977 3.735448 4.040256 2.676986 2.147286 42 H 2.749471 4.142501 6.477264 6.199303 7.344980 43 H 3.085479 4.116015 6.094011 6.137456 7.414264 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407587 1.400199 0.000000 29 C 2.790439 2.427978 1.399012 0.000000 30 C 2.416018 2.790856 2.407845 1.386855 0.000000 31 C 3.721785 2.455709 1.438072 2.455585 3.722785 32 H 11.916737 13.236347 13.616381 12.741375 11.365927 33 H 11.056914 12.179918 12.165340 11.024699 9.775660 34 H 6.948438 8.226386 8.673042 7.959586 6.630262 35 H 8.116904 8.969932 8.837030 7.823472 6.833662 36 H 6.265069 7.330276 7.314537 6.230277 4.939548 37 H 2.911226 4.244987 5.281597 5.311017 4.313201 38 H 1.084602 2.133335 3.385936 3.874951 3.403993 39 H 2.149020 1.084105 2.156754 3.408719 3.874934 40 H 3.874688 3.408894 2.155548 1.084273 2.150336 41 H 3.394488 3.874254 3.393747 2.147515 1.083460 42 H 8.603568 9.719416 9.745195 8.661992 7.393856 43 H 8.504114 9.721017 9.975676 9.073234 7.758567 31 32 33 34 35 31 C 0.000000 32 H 15.029146 0.000000 33 H 13.455993 4.168811 0.000000 34 H 10.069373 5.526259 6.136812 0.000000 35 H 9.961690 7.877963 7.042053 4.187556 0.000000 36 H 8.634001 6.863759 4.863862 3.972568 5.117762 37 H 6.623769 9.747078 9.772795 4.953773 7.476732 38 H 4.586945 11.771821 11.266981 6.842415 8.494322 39 H 2.674179 14.050752 13.157972 9.010600 9.891873 40 H 2.674074 13.215199 11.209351 8.574709 7.981622 41 H 4.600248 10.736522 8.895018 6.229180 6.142208 42 H 11.053947 5.193442 2.567386 4.798185 6.241253 43 H 11.337904 4.813456 3.509442 4.759492 7.298383 36 37 38 39 40 36 H 0.000000 37 H 5.560256 0.000000 38 H 6.613413 2.249359 0.000000 39 H 8.328852 4.696866 2.460213 0.000000 40 H 6.553535 6.333094 4.959170 4.301727 0.000000 41 H 4.138509 4.787332 4.296278 4.958346 2.482679 42 H 2.484423 7.484220 8.830472 10.685705 8.930911 43 H 3.238264 6.972554 8.529815 10.587526 9.515528 41 42 43 41 H 0.000000 42 H 6.579967 0.000000 43 H 7.135775 1.780364 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276667 0.0637966 0.0618787 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4161260120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.006005 -0.002066 0.001287 Rot= 1.000000 0.000034 0.000037 -0.000158 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1764 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3007 1782. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373580 A.U. after 10 cycles NFock= 10 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 -0.000036646 -0.000103678 0.000027281 2 9 0.000004223 -0.000029537 -0.000006432 3 9 -0.000006961 -0.000013071 0.000092728 4 8 -0.000022442 -0.000185005 -0.000284513 5 1 -0.000030569 0.000062563 0.000302268 6 7 0.000138497 0.000080846 -0.000212694 7 7 0.000104501 -0.000033924 -0.000039265 8 7 0.000022426 0.000073238 -0.000114040 9 7 0.000038412 0.000083904 0.000001024 10 7 -0.000019947 0.000075591 0.000128405 11 6 -0.000151024 -0.000085979 0.000113997 12 6 -0.000091003 0.000025369 0.000102164 13 6 0.000055512 0.000005739 0.000007655 14 6 0.000134410 0.000175933 0.000014568 15 6 -0.000124006 -0.000085037 0.000221721 16 6 0.000088809 0.000117585 0.000024088 17 6 -0.000069970 -0.000045606 -0.000095813 18 6 -0.000084825 0.000100720 0.000100021 19 6 0.000108682 -0.000091609 -0.000182089 20 6 -0.000022008 0.000083477 -0.000002396 21 6 -0.000048688 -0.000021146 -0.000165342 22 6 0.000008298 0.000075987 0.000013650 23 6 -0.000009646 -0.000037688 -0.000036267 24 6 -0.000021528 -0.000053615 0.000028029 25 6 0.000003255 0.000015962 -0.000025225 26 6 -0.000017702 -0.000116660 -0.000033385 27 6 -0.000063857 -0.000034676 0.000139883 28 6 0.000018275 0.000000523 -0.000027992 29 6 0.000032933 0.000141296 0.000020713 30 6 0.000015542 0.000026827 0.000007185 31 6 0.000026231 -0.000140774 -0.000194216 32 1 0.000001762 0.000008429 0.000029530 33 1 0.000005051 -0.000049662 0.000037995 34 1 0.000005285 0.000013468 0.000016628 35 1 0.000022570 -0.000023681 0.000039487 36 1 0.000012344 -0.000029572 -0.000038936 37 1 0.000017332 0.000021317 -0.000016949 38 1 -0.000002605 0.000049461 0.000029144 39 1 0.000013232 -0.000009335 -0.000039806 40 1 0.000005485 -0.000028965 -0.000024864 41 1 -0.000014392 0.000003925 0.000037826 42 1 0.000031931 -0.000050360 0.000016717 43 1 -0.000077178 0.000027420 -0.000012479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302268 RMS 0.000082533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310352 RMS 0.000043050 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= -3.39D-06 DEPred=-2.95D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.5537D-01 7.2972D-02 Trust test= 1.15D+00 RLast= 2.43D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00240 0.00860 0.01047 0.01101 0.01128 Eigenvalues --- 0.01440 0.01558 0.01578 0.01618 0.01695 Eigenvalues --- 0.01784 0.01790 0.01847 0.01924 0.02050 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 0.02473 0.02499 Eigenvalues --- 0.02521 0.02594 0.02633 0.02838 0.02919 Eigenvalues --- 0.03452 0.04705 0.05647 0.05782 0.06708 Eigenvalues --- 0.07998 0.09145 0.09331 0.11387 0.12723 Eigenvalues --- 0.13556 0.15711 0.15842 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16027 0.16168 Eigenvalues --- 0.16334 0.17894 0.18144 0.20564 0.21007 Eigenvalues --- 0.22022 0.22514 0.23008 0.23115 0.23301 Eigenvalues --- 0.23865 0.24240 0.24426 0.24582 0.24645 Eigenvalues --- 0.24988 0.25003 0.25180 0.25783 0.26157 Eigenvalues --- 0.29511 0.30162 0.30281 0.31238 0.32808 Eigenvalues --- 0.33180 0.33469 0.34216 0.34433 0.35012 Eigenvalues --- 0.35059 0.35107 0.35227 0.35276 0.35309 Eigenvalues --- 0.35395 0.35437 0.35545 0.35575 0.35663 Eigenvalues --- 0.35917 0.35951 0.36485 0.39853 0.41867 Eigenvalues --- 0.42492 0.43144 0.44852 0.45872 0.46357 Eigenvalues --- 0.46681 0.47847 0.48014 0.48562 0.49086 Eigenvalues --- 0.50075 0.51442 0.52004 0.53987 0.54617 Eigenvalues --- 0.55167 0.56857 0.58034 0.59742 0.61335 Eigenvalues --- 0.62692 0.65642 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.32952332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24578 0.28516 -0.51302 -0.07957 -0.07045 RFO-DIIS coefs: 0.04808 0.03188 0.05274 -0.00061 Iteration 1 RMS(Cart)= 0.00200389 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000219 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 3.29472 0.00010 0.00011 0.00018 0.00028 3.29500 R2 3.23935 -0.00005 0.00015 -0.00018 -0.00004 3.23931 R3 2.53572 0.00001 -0.00078 0.00042 -0.00036 2.53536 R4 2.54961 -0.00004 0.00072 -0.00043 0.00030 2.54991 R5 1.84873 -0.00031 0.00066 -0.00074 -0.00009 1.84864 R6 2.60614 0.00013 0.00019 0.00005 0.00024 2.60638 R7 2.56061 0.00015 -0.00019 0.00031 0.00011 2.56072 R8 2.49845 0.00013 -0.00052 0.00038 -0.00013 2.49831 R9 2.55181 -0.00003 0.00070 -0.00049 0.00021 2.55202 R10 2.49623 -0.00007 -0.00007 -0.00002 -0.00010 2.49613 R11 2.53412 -0.00006 0.00044 -0.00029 0.00015 2.53427 R12 2.74947 0.00008 -0.00028 0.00021 -0.00007 2.74940 R13 2.45763 0.00004 -0.00031 0.00021 -0.00009 2.45753 R14 2.60347 0.00008 0.00033 -0.00012 0.00021 2.60368 R15 2.18824 0.00015 -0.00007 0.00011 0.00004 2.18828 R16 2.04163 -0.00003 0.00007 -0.00009 -0.00002 2.04161 R17 2.04170 -0.00003 0.00004 -0.00008 -0.00003 2.04166 R18 2.86548 0.00006 0.00055 -0.00024 0.00031 2.86579 R19 2.05448 -0.00003 -0.00001 -0.00007 -0.00008 2.05440 R20 2.06626 -0.00007 -0.00005 -0.00009 -0.00014 2.06612 R21 2.94692 0.00005 -0.00031 0.00059 0.00027 2.94720 R22 2.77811 -0.00004 -0.00026 0.00002 -0.00023 2.77788 R23 2.80104 -0.00008 -0.00029 -0.00011 -0.00040 2.80064 R24 2.78143 0.00000 0.00011 -0.00014 -0.00003 2.78140 R25 2.98200 -0.00010 0.00009 -0.00022 -0.00014 2.98187 R26 2.54439 0.00002 0.00031 -0.00013 0.00019 2.54458 R27 2.04655 -0.00001 0.00004 -0.00004 -0.00000 2.04655 R28 2.74666 0.00005 -0.00021 0.00004 -0.00016 2.74649 R29 2.54279 0.00008 0.00002 0.00021 0.00024 2.54303 R30 2.05709 -0.00002 0.00019 -0.00013 0.00006 2.05715 R31 2.51831 -0.00005 -0.00021 0.00019 -0.00002 2.51828 R32 2.79238 0.00003 0.00004 0.00007 0.00011 2.79249 R33 2.05126 -0.00003 0.00003 -0.00006 -0.00003 2.05123 R34 2.58547 0.00002 -0.00007 0.00007 0.00000 2.58548 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 2.64807 0.00007 -0.00002 0.00010 0.00008 2.64815 R38 2.64690 0.00007 0.00041 -0.00015 0.00026 2.64716 R39 2.61847 0.00002 -0.00034 0.00024 -0.00010 2.61837 R40 2.04960 -0.00005 0.00011 -0.00017 -0.00005 2.04955 R41 2.64599 0.00003 0.00025 -0.00011 0.00013 2.64613 R42 2.04866 -0.00003 0.00011 -0.00012 -0.00001 2.04865 R43 2.64375 0.00004 0.00011 -0.00001 0.00010 2.64385 R44 2.71756 -0.00008 -0.00020 -0.00002 -0.00022 2.71734 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 2.04737 A1 1.55377 -0.00000 0.00034 -0.00028 0.00006 1.55384 A2 1.86971 0.00001 -0.00038 0.00031 -0.00007 1.86964 A3 1.79507 -0.00011 0.00123 -0.00101 0.00023 1.79530 A4 1.79501 0.00003 0.00059 -0.00044 0.00014 1.79515 A5 1.91211 0.00002 -0.00035 0.00025 -0.00010 1.91201 A6 2.09837 -0.00005 -0.00041 0.00005 -0.00037 2.09800 A7 2.27268 0.00003 0.00078 -0.00031 0.00047 2.27316 A8 1.94946 -0.00005 0.00023 -0.00023 0.00001 1.94947 A9 1.99845 0.00003 -0.00096 0.00077 -0.00019 1.99826 A10 2.15965 0.00000 0.00056 -0.00036 0.00020 2.15985 A11 2.12509 -0.00003 0.00040 -0.00041 -0.00001 2.12507 A12 1.92412 0.00004 -0.00051 0.00043 -0.00008 1.92403 A13 2.21668 0.00003 0.00026 -0.00004 0.00021 2.21689 A14 2.14237 -0.00007 0.00025 -0.00038 -0.00013 2.14224 A15 1.92432 0.00005 -0.00045 0.00014 -0.00031 1.92401 A16 1.88732 -0.00000 0.00021 0.00015 0.00036 1.88768 A17 1.90458 -0.00001 0.00011 -0.00008 0.00002 1.90460 A18 1.96209 0.00001 0.00030 0.00007 0.00037 1.96246 A19 1.87453 -0.00005 -0.00047 -0.00007 -0.00054 1.87399 A20 1.91048 0.00000 0.00030 -0.00022 0.00009 1.91057 A21 1.98052 -0.00003 -0.00065 0.00013 -0.00051 1.98001 A22 2.00649 -0.00002 -0.00034 0.00011 -0.00023 2.00626 A23 2.00215 -0.00003 0.00018 -0.00006 0.00012 2.00227 A24 2.11604 0.00006 0.00054 -0.00008 0.00046 2.11650 A25 2.10669 0.00006 0.00054 -0.00003 0.00051 2.10720 A26 2.03397 0.00004 -0.00069 0.00016 -0.00053 2.03343 A27 2.14936 -0.00003 -0.00018 -0.00017 -0.00036 2.14900 A28 1.94653 -0.00002 0.00049 -0.00018 0.00031 1.94684 A29 2.07483 0.00001 -0.00005 0.00031 0.00026 2.07509 A30 2.10559 0.00002 0.00014 0.00004 0.00018 2.10577 A31 2.09931 0.00008 0.00023 0.00010 0.00033 2.09964 A32 2.08559 -0.00005 -0.00007 -0.00008 -0.00015 2.08544 A33 2.09817 -0.00003 -0.00017 -0.00001 -0.00018 2.09799 A34 2.11012 -0.00001 0.00063 -0.00043 0.00019 2.11031 A35 2.07354 0.00007 0.00002 0.00016 0.00018 2.07371 A36 2.08231 -0.00006 -0.00062 0.00016 -0.00046 2.08186 A37 2.01634 -0.00004 0.00068 -0.00022 0.00045 2.01679 A38 2.06559 0.00002 -0.00050 0.00018 -0.00033 2.06526 A39 2.18174 0.00002 0.00002 -0.00009 -0.00007 2.18167 A40 2.15492 0.00002 -0.00032 -0.00014 -0.00046 2.15446 A41 2.06199 -0.00005 -0.00035 -0.00007 -0.00041 2.06157 A42 2.12933 0.00004 0.00009 -0.00015 -0.00005 2.12928 A43 2.08293 0.00001 0.00032 0.00026 0.00058 2.08350 A44 2.18374 -0.00000 -0.00023 0.00029 0.00005 2.18380 A45 2.03309 -0.00004 0.00015 -0.00032 -0.00017 2.03292 A46 2.12877 -0.00004 -0.00025 0.00004 -0.00022 2.12856 A47 1.93581 -0.00000 0.00036 -0.00031 0.00005 1.93586 A48 1.94898 0.00003 0.00006 0.00004 0.00010 1.94908 A49 1.99287 0.00001 -0.00033 0.00025 -0.00008 1.99279 A50 2.19280 -0.00005 -0.00021 0.00006 -0.00015 2.19265 A51 2.09745 0.00004 0.00053 -0.00031 0.00022 2.09767 A52 1.93182 0.00002 -0.00035 0.00030 -0.00005 1.93177 A53 2.10085 -0.00001 0.00079 -0.00049 0.00030 2.10115 A54 2.25050 -0.00001 -0.00044 0.00019 -0.00025 2.25025 A55 1.99679 0.00002 0.00010 -0.00005 0.00006 1.99685 A56 2.07862 0.00001 -0.00001 0.00002 0.00001 2.07863 A57 2.20775 -0.00003 -0.00009 0.00002 -0.00007 2.20768 A58 2.11636 -0.00004 -0.00006 -0.00003 -0.00009 2.11626 A59 2.08742 0.00002 -0.00005 0.00007 0.00002 2.08744 A60 2.07941 0.00001 0.00011 -0.00003 0.00007 2.07948 A61 2.10649 -0.00001 -0.00005 0.00001 -0.00004 2.10645 A62 2.10065 0.00003 -0.00011 0.00016 0.00005 2.10069 A63 2.07602 -0.00002 0.00017 -0.00017 -0.00000 2.07601 A64 2.08720 -0.00004 0.00011 -0.00016 -0.00005 2.08714 A65 2.10243 -0.00001 0.00012 -0.00012 0.00000 2.10243 A66 2.09355 0.00005 -0.00022 0.00028 0.00005 2.09361 A67 2.09982 0.00008 -0.00017 0.00029 0.00012 2.09994 A68 2.09105 -0.00005 0.00001 -0.00010 -0.00010 2.09095 A69 2.09231 -0.00003 0.00017 -0.00018 -0.00002 2.09229 A70 2.08753 -0.00005 0.00021 -0.00026 -0.00005 2.08748 A71 2.09310 0.00005 -0.00029 0.00031 0.00002 2.09312 A72 2.10255 0.00000 0.00008 -0.00005 0.00003 2.10259 A73 2.10590 0.00001 -0.00020 0.00016 -0.00004 2.10585 A74 2.07829 0.00002 -0.00015 0.00015 0.00000 2.07829 A75 2.09900 -0.00003 0.00035 -0.00031 0.00004 2.09904 A76 3.14102 0.00006 -0.00089 0.00064 -0.00025 3.14077 A77 3.14133 0.00001 -0.00001 0.00045 0.00044 3.14177 D1 0.00849 0.00001 0.00007 0.00020 0.00028 0.00876 D2 3.13723 0.00000 -0.00035 0.00034 -0.00001 3.13721 D3 -0.00971 -0.00001 -0.00002 -0.00023 -0.00025 -0.00996 D4 3.12752 -0.00000 0.00005 -0.00013 -0.00009 3.12743 D5 -0.90090 0.00001 -0.00162 0.00083 -0.00080 -0.90170 D6 1.64166 0.00005 -0.00207 0.00103 -0.00104 1.64062 D7 2.86270 -0.00002 -0.00194 0.00078 -0.00116 2.86154 D8 -0.00607 -0.00004 -0.00006 -0.00057 -0.00064 -0.00671 D9 3.13462 0.00000 0.00023 -0.00016 0.00007 3.13469 D10 0.00509 0.00002 -0.00013 0.00035 0.00022 0.00531 D11 -3.13055 -0.00001 0.00065 -0.00067 -0.00003 -3.13057 D12 -0.00099 -0.00002 -0.00029 -0.00029 -0.00059 -0.00157 D13 3.13446 -0.00001 0.00104 -0.00053 0.00051 3.13497 D14 0.00446 0.00004 0.00022 0.00055 0.00077 0.00522 D15 -3.13625 -0.00000 -0.00007 0.00014 0.00007 -3.13618 D16 -0.00275 -0.00000 0.00028 -0.00004 0.00024 -0.00252 D17 3.13318 0.00003 -0.00046 0.00093 0.00047 3.13365 D18 -3.13739 -0.00002 -0.00122 0.00023 -0.00100 -3.13839 D19 -0.00146 0.00001 -0.00196 0.00120 -0.00076 -0.00222 D20 -0.82056 -0.00000 -0.00108 0.00022 -0.00085 -0.82141 D21 -2.97210 -0.00004 -0.00130 -0.00006 -0.00135 -2.97345 D22 1.23431 -0.00003 -0.00184 0.00017 -0.00168 1.23263 D23 2.31345 0.00002 0.00056 -0.00007 0.00049 2.31394 D24 0.16191 -0.00002 0.00034 -0.00035 -0.00001 0.16190 D25 -1.91487 -0.00002 -0.00021 -0.00013 -0.00033 -1.91520 D26 -0.00471 -0.00001 -0.00010 -0.00012 -0.00022 -0.00493 D27 -3.13422 -0.00000 0.00030 -0.00025 0.00006 -3.13417 D28 -0.00310 0.00000 0.00008 -0.00006 0.00002 -0.00308 D29 -3.13769 0.00000 -0.00021 0.00023 0.00002 -3.13767 D30 1.20542 -0.00000 0.00102 0.00003 0.00105 1.20647 D31 -1.29534 -0.00002 0.00186 -0.00026 0.00160 -1.29374 D32 -2.59931 -0.00002 0.00118 0.00008 0.00125 -2.59806 D33 -2.97043 0.00003 0.00117 0.00037 0.00154 -2.96889 D34 0.81198 0.00002 0.00202 0.00007 0.00209 0.81408 D35 -0.49198 0.00002 0.00133 0.00041 0.00174 -0.49024 D36 -0.86789 0.00000 0.00142 0.00010 0.00152 -0.86637 D37 2.91453 -0.00001 0.00226 -0.00020 0.00207 2.91659 D38 1.61056 -0.00001 0.00158 0.00014 0.00172 1.61228 D39 -0.03664 -0.00004 0.00011 -0.00048 -0.00037 -0.03701 D40 -2.56202 -0.00001 0.00065 -0.00008 0.00057 -2.56145 D41 2.45533 -0.00002 -0.00085 -0.00017 -0.00102 2.45431 D42 -0.07004 0.00000 -0.00030 0.00022 -0.00008 -0.07012 D43 0.07255 0.00001 0.00012 0.00004 0.00015 0.07270 D44 2.66855 -0.00001 0.00009 0.00004 0.00013 2.66868 D45 -2.39829 0.00001 0.00025 -0.00008 0.00017 -2.39812 D46 0.19771 0.00000 0.00022 -0.00007 0.00014 0.19786 D47 -2.88214 0.00003 0.00252 0.00045 0.00297 -2.87917 D48 0.27545 0.00002 0.00307 -0.00009 0.00298 0.27844 D49 -0.28761 0.00000 0.00186 0.00009 0.00194 -0.28567 D50 2.86998 -0.00000 0.00241 -0.00045 0.00196 2.87194 D51 2.28652 0.00002 0.00286 0.00037 0.00322 2.28974 D52 -0.83907 0.00001 0.00341 -0.00017 0.00324 -0.83584 D53 0.07942 -0.00004 -0.00392 -0.00061 -0.00453 0.07489 D54 3.08064 -0.00002 -0.00332 -0.00032 -0.00364 3.07700 D55 -2.47280 -0.00003 -0.00304 -0.00034 -0.00338 -2.47618 D56 0.52842 -0.00002 -0.00244 -0.00005 -0.00250 0.52593 D57 1.24761 -0.00005 -0.00399 -0.00072 -0.00472 1.24289 D58 -2.03436 -0.00003 -0.00339 -0.00043 -0.00383 -2.03818 D59 -0.20191 0.00000 -0.00062 -0.00045 -0.00107 -0.20298 D60 -2.55436 -0.00000 -0.00089 -0.00016 -0.00105 -2.55541 D61 2.31955 0.00001 0.00057 -0.00020 0.00037 2.31993 D62 -0.03289 0.00000 0.00031 0.00009 0.00039 -0.03250 D63 3.13522 -0.00000 -0.00099 0.00048 -0.00050 3.13472 D64 -0.20704 -0.00001 -0.00086 -0.00015 -0.00100 -0.20804 D65 -0.02249 0.00000 -0.00154 0.00102 -0.00052 -0.02301 D66 2.91843 -0.00000 -0.00141 0.00039 -0.00102 2.91742 D67 -2.83301 0.00001 0.00070 -0.00054 0.00017 -2.83284 D68 0.50886 0.00001 -0.00030 0.00017 -0.00013 0.50873 D69 0.50503 0.00002 0.00050 0.00014 0.00065 0.50568 D70 -2.43629 0.00002 -0.00050 0.00085 0.00035 -2.43593 D71 -0.26703 -0.00006 -0.00132 -0.00012 -0.00143 -0.26846 D72 2.65915 -0.00006 -0.00030 -0.00085 -0.00114 2.65802 D73 2.73636 0.00005 0.00288 0.00040 0.00327 2.73963 D74 -0.25924 0.00005 0.00229 0.00009 0.00238 -0.25686 D75 -0.11826 -0.00002 0.00175 -0.00024 0.00151 -0.11675 D76 3.00977 -0.00003 0.00130 -0.00010 0.00120 3.01097 D77 1.19941 0.00002 0.00136 0.00028 0.00165 1.20106 D78 -1.95574 0.00002 0.00091 0.00043 0.00134 -1.95440 D79 -2.73652 0.00001 0.00175 -0.00014 0.00160 -2.73492 D80 0.39151 0.00001 0.00129 0.00000 0.00130 0.39280 D81 0.00943 0.00001 -0.00003 0.00022 0.00019 0.00962 D82 -3.13978 0.00000 0.00029 -0.00010 0.00019 -3.13959 D83 -3.12731 -0.00000 -0.00011 0.00011 0.00000 -3.12731 D84 0.00666 -0.00000 0.00022 -0.00021 0.00001 0.00667 D85 -3.01861 -0.00001 -0.00039 -0.00038 -0.00077 -3.01938 D86 0.12400 -0.00001 -0.00026 -0.00053 -0.00080 0.12320 D87 0.13092 -0.00001 -0.00072 -0.00004 -0.00077 0.13015 D88 -3.00965 -0.00001 -0.00060 -0.00020 -0.00080 -3.01045 D89 -3.13343 -0.00000 0.00002 -0.00007 -0.00006 -3.13348 D90 0.01689 -0.00000 -0.00010 -0.00006 -0.00016 0.01673 D91 0.00715 0.00000 -0.00010 0.00008 -0.00003 0.00713 D92 -3.12572 -0.00000 -0.00022 0.00009 -0.00013 -3.12585 D93 3.13497 0.00000 -0.00003 0.00008 0.00006 3.13502 D94 -0.00527 0.00000 -0.00009 0.00012 0.00003 -0.00524 D95 -0.00563 -0.00000 0.00009 -0.00007 0.00003 -0.00560 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 3.12932 0.00000 0.00019 -0.00007 0.00012 3.12944 D100 -0.00800 0.00000 0.00009 -0.00002 0.00007 -0.00793 D101 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14069 0.00000 -0.00005 0.00003 -0.00001 -3.14070 D103 3.13595 0.00000 0.00005 -0.00002 0.00004 3.13598 D104 -0.00335 0.00000 0.00005 -0.00001 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 -3.14100 0.00000 0.00004 -0.00002 0.00001 -3.14099 D108 -0.00077 0.00000 -0.00004 0.00004 0.00000 -0.00077 D109 0.00067 -0.00000 -0.00006 0.00004 -0.00002 0.00065 D110 3.14089 -0.00000 0.00001 0.00000 0.00001 3.14090 D111 -3.13955 -0.00000 0.00002 -0.00003 -0.00001 -3.13956 D112 0.00067 -0.00000 0.00008 -0.00007 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000310 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.010044 0.000006 NO RMS Displacement 0.002004 0.000004 NO Predicted change in Energy=-1.394657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627820 5.307294 7.288656 2 9 0 -1.113358 7.942503 3.847872 3 9 0 3.892069 9.616368 3.872401 4 8 0 3.108458 5.623735 4.900882 5 1 0 3.249179 5.388215 3.961883 6 7 0 5.271303 7.445457 0.953658 7 7 0 4.345503 6.051349 2.458458 8 7 0 4.953900 7.081806 3.084386 9 7 0 2.051874 7.542366 8.477605 10 7 0 -0.386668 9.407195 15.449251 11 6 0 4.559442 6.315260 1.182000 12 6 0 5.497633 7.902226 2.173476 13 6 0 4.938439 7.168112 4.536663 14 6 0 3.536667 6.924907 5.061736 15 6 0 2.421493 8.006369 4.923368 16 6 0 1.062702 7.516616 4.591331 17 6 0 0.118320 8.373760 4.159358 18 6 0 0.353159 9.803929 4.267924 19 6 0 1.642137 10.186446 4.211745 20 6 0 2.664930 9.345868 4.364047 21 6 0 3.072773 7.576769 6.294923 22 6 0 2.288806 6.919165 7.361044 23 6 0 0.992143 5.528617 8.865142 24 6 0 1.317042 6.766947 9.347723 25 6 0 0.950965 7.318491 10.665949 26 6 0 0.332537 6.523607 11.640350 27 6 0 -0.015000 7.056244 12.871349 28 6 0 0.259228 8.401926 13.144649 29 6 0 0.881675 9.205259 12.183085 30 6 0 1.223477 8.662061 10.953778 31 6 0 -0.098438 8.959261 14.421039 32 1 0 4.188879 5.670644 0.398187 33 1 0 6.032005 8.801875 2.442445 34 1 0 0.830268 6.465882 4.712983 35 1 0 -0.474719 10.441727 4.572684 36 1 0 3.701753 8.368303 6.690008 37 1 0 0.419262 4.744592 9.338333 38 1 0 0.125681 5.477232 11.443851 39 1 0 -0.492816 6.437764 13.622648 40 1 0 1.092330 10.246116 12.401962 41 1 0 1.705263 9.274554 10.201089 42 1 0 5.325188 8.143185 4.822208 43 1 0 5.581696 6.385997 4.948869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.128096 0.000000 3 F 5.946910 5.277946 0.000000 4 O 2.827347 4.930440 4.196777 0.000000 5 H 3.701725 5.056591 4.277685 0.978259 0.000000 6 N 7.614389 7.027619 3.890269 4.855631 4.167811 7 N 5.591979 5.941893 3.861890 2.771023 1.975338 8 N 5.646909 6.175380 2.858751 2.971747 2.558187 9 N 2.566899 5.622565 5.375473 4.194099 5.144478 10 N 9.352148 11.716031 12.344019 11.738764 12.701622 11 C 6.848478 6.475758 4.310563 4.051375 3.209977 12 C 6.919118 6.819855 2.898700 4.282339 3.817617 13 C 4.690022 6.139898 2.744101 2.422104 2.520318 14 C 3.349559 4.912402 2.963914 1.379234 1.911478 15 C 3.675529 3.695394 2.420583 2.479793 2.909337 16 C 3.532142 2.338663 3.595989 2.804272 3.115602 17 C 4.634038 1.341655 3.983415 4.129579 4.330676 18 C 5.565007 2.406662 3.565880 5.046418 5.289529 19 C 5.768337 3.572175 2.345706 4.841832 5.066363 20 C 5.093036 4.063413 1.349354 3.786712 4.020709 21 C 2.868085 4.862665 3.271058 2.399784 3.203741 22 C 1.743638 4.996430 4.692119 2.898684 3.849729 23 C 1.714170 5.952560 7.074372 4.494797 5.399618 24 C 2.543016 6.126756 6.687983 4.928540 5.885688 25 C 3.988628 7.151013 7.751298 6.384589 7.345220 26 C 4.700470 8.051496 9.087160 7.344109 8.291849 27 C 6.076524 9.133180 10.139058 8.679656 9.634094 28 C 6.763317 9.408779 10.032297 9.154024 10.116593 29 C 6.301294 8.663168 8.848670 8.415246 9.368194 30 C 4.985085 7.514816 7.627450 7.030088 7.981737 31 C 8.196812 10.670320 11.297331 10.585051 11.547850 32 H 7.360001 6.721263 5.265643 4.630742 3.696313 33 H 7.422581 7.332799 2.699537 4.969066 4.658958 34 H 2.934707 2.589692 4.472892 2.436118 2.752571 35 H 6.177345 2.679428 4.498939 6.013313 6.307019 36 H 3.745579 5.607524 3.087522 3.329508 4.065515 37 H 2.445081 6.536109 8.103765 5.262665 6.109738 38 H 4.421645 8.081564 9.415147 7.192279 8.108268 39 H 6.774549 9.909367 11.153388 9.471062 10.413186 40 H 7.129138 9.129301 8.999363 9.038660 9.974273 41 H 4.922136 7.076889 6.704569 6.587081 7.510992 42 H 5.272208 6.514942 2.264118 3.356741 3.555254 43 H 4.719252 6.961225 3.801174 2.588485 2.722195 6 7 8 9 10 6 N 0.000000 7 N 2.250571 0.000000 8 N 2.184717 1.350472 0.000000 9 N 8.184369 6.611656 6.141716 0.000000 10 N 15.683853 14.227292 13.668174 7.617606 0.000000 11 C 1.355077 1.320895 2.088603 7.811500 15.413582 12 C 1.322051 2.198719 1.341079 7.193386 14.599182 13 C 3.609106 2.432626 1.454922 4.899321 12.347260 14 C 4.489570 2.862582 2.437843 3.775451 11.377820 15 C 4.918804 3.687776 3.263396 3.603404 10.983729 16 C 5.563277 4.180064 4.195398 4.010269 11.116177 17 C 6.139340 5.114267 5.119330 4.803863 11.348334 18 C 6.382389 5.770168 5.475174 5.071658 11.212797 19 C 5.594550 5.242254 4.677339 5.035534 11.445734 20 C 4.694198 4.160463 3.464519 4.533191 11.497728 21 C 5.777533 4.320325 3.753821 2.409880 9.955899 22 C 7.087091 5.386878 5.041724 1.300471 8.875108 23 C 9.196579 7.250095 7.178095 2.308332 7.764984 24 C 9.303595 7.559473 7.249500 1.377809 6.863103 25 C 10.630618 8.971702 8.576689 2.459872 5.388128 26 C 11.808751 10.031653 9.740282 3.741249 4.831156 27 C 13.043307 11.333671 10.976122 4.879884 3.508659 28 C 13.215748 11.679792 11.179962 5.072841 2.595946 29 C 12.184653 10.794148 10.192075 4.226720 3.509603 30 C 10.856676 9.419837 8.851022 2.841019 4.832915 31 C 14.577245 13.088465 12.552715 6.477333 1.157990 32 H 2.151779 2.100996 3.129265 8.564294 16.168858 33 H 2.152910 3.226444 2.129093 7.338322 14.516982 34 H 5.900414 4.196617 4.476162 4.101649 11.198201 35 H 7.422382 6.854190 6.555456 5.480729 10.926011 36 H 6.018375 4.867104 4.027835 2.569003 9.722079 37 H 10.056826 8.028428 8.070772 3.351688 7.728693 38 H 11.848860 9.943530 9.786062 4.095560 5.634744 39 H 13.955064 12.173651 11.880087 5.845259 3.487875 40 H 12.504845 11.271755 10.570799 4.861230 3.489584 41 H 10.078552 8.792511 8.124607 2.467998 5.651281 42 H 3.931336 3.304977 2.069881 4.943430 12.130831 43 H 4.144938 2.800413 2.086762 5.123359 12.450182 11 12 13 14 15 11 C 0.000000 12 C 2.093249 0.000000 13 C 3.482063 2.536982 0.000000 14 C 4.058335 3.625270 1.516513 0.000000 15 C 4.629093 4.127394 2.680901 1.559589 0.000000 16 C 5.029312 5.065899 3.891758 2.586872 1.482033 17 C 5.729367 5.753527 4.982919 3.820806 2.454240 18 C 6.275871 5.871014 5.295710 4.365046 2.817594 19 C 5.716301 4.923113 4.481240 3.866440 2.422094 20 C 4.785310 3.860947 3.152977 2.666036 1.471856 21 C 5.472071 4.792931 2.595994 1.469990 1.577937 22 C 6.610678 6.178498 3.880677 2.616105 2.672430 23 C 8.507356 8.409034 6.082510 4.784363 4.870306 24 C 8.797511 8.380693 6.035043 4.829221 4.725558 25 C 10.196708 9.650649 7.313734 6.184494 5.967652 26 C 11.282163 10.872006 8.490705 7.328414 7.188892 27 C 12.574397 12.064381 9.696188 8.580306 8.367177 28 C 12.882196 12.167877 9.874954 8.846280 8.510072 29 C 11.954160 11.099425 8.892416 7.934898 7.517438 30 C 10.588851 9.794869 7.563873 6.563894 6.183124 31 C 14.281412 13.506892 11.237403 10.244469 9.872377 32 H 1.080375 3.137586 4.464441 4.873114 5.390410 33 H 3.152843 1.080401 2.872424 4.075586 4.452370 34 H 5.137827 5.504223 4.171484 2.767116 2.224715 35 H 7.339431 6.919122 6.326147 5.357090 3.800263 36 H 5.940434 4.882773 2.758032 2.182181 2.211578 37 H 9.280833 9.332507 7.025129 5.723747 5.842948 38 H 11.210090 10.985369 8.586673 7.379837 7.360978 39 H 13.427957 13.004371 10.610704 9.474347 9.307588 40 H 12.383861 11.380792 9.280602 8.419271 7.919123 41 H 9.911999 8.983759 6.853921 5.940356 5.475000 42 H 4.144730 2.665254 1.087142 2.177242 2.908676 43 H 3.903756 3.163673 1.093343 2.117854 3.551498 16 17 18 19 20 16 C 0.000000 17 C 1.346534 0.000000 18 C 2.416577 1.453381 0.000000 19 C 2.758228 2.368668 1.345712 0.000000 20 C 2.442327 2.733516 2.358674 1.332618 0.000000 21 C 2.635570 3.731571 4.057742 3.632735 2.650345 22 C 3.087327 4.132510 4.651449 4.583817 3.874576 23 C 4.714083 5.568016 6.310388 6.616038 6.134287 24 C 4.821821 5.562186 5.996389 6.178748 5.771019 25 C 6.078875 6.643991 6.889811 7.096452 6.838267 26 C 7.155968 7.709357 8.069300 8.385440 8.145538 27 C 8.362541 8.812060 9.039039 9.355908 9.208615 28 C 8.636469 8.986440 8.987251 9.213779 9.152999 29 C 7.779397 8.102734 7.955345 8.067422 8.021042 30 C 6.466733 6.889748 6.838272 6.924885 6.780113 31 C 10.002632 10.280656 10.198193 10.429059 10.436893 32 H 5.546445 6.166254 6.838980 6.435960 5.617628 33 H 5.564492 6.172741 6.048618 4.931368 3.914802 34 H 1.082989 2.110301 3.401215 3.840959 3.432500 35 H 3.304586 2.190667 1.088599 2.162528 3.331941 36 H 3.477702 4.386936 4.374996 3.699925 2.727770 37 H 5.534633 6.331130 7.163121 7.575691 7.138507 38 H 7.210696 7.839246 8.382481 8.762403 8.458000 39 H 9.227581 9.678606 9.977855 10.352571 10.205396 40 H 8.273875 8.508520 8.179515 8.208867 8.239635 41 H 5.913766 6.311286 6.108262 6.058694 5.915835 42 H 4.314474 5.253951 5.271278 4.255871 2.955221 43 H 4.671985 5.867112 6.283594 5.523304 4.196473 21 22 23 24 25 21 C 0.000000 22 C 1.477721 0.000000 23 C 3.889727 2.424309 0.000000 24 C 3.613584 2.216842 1.368176 0.000000 25 C 4.865660 3.587712 2.539340 1.475104 0.000000 26 C 6.098495 4.721855 3.021069 2.506911 1.401339 27 C 7.283864 5.974092 4.404279 3.778091 2.421911 28 C 7.450884 6.306176 5.206462 4.267174 2.792183 29 C 6.490250 5.518906 4.953649 3.764862 2.422064 30 C 5.128615 4.132838 3.772848 2.485884 1.400817 31 C 8.831853 7.726866 6.620172 5.705117 4.230139 32 H 6.296864 7.324647 9.051443 9.462744 10.891576 33 H 5.009943 6.461327 8.795764 8.605502 9.779745 34 H 2.960647 3.056963 4.259706 4.669947 6.014924 35 H 4.874300 5.274511 6.686968 6.286129 6.993930 36 H 1.085465 2.132301 4.487428 3.913392 4.947429 37 H 4.932007 3.483337 1.080184 2.212695 2.944525 38 H 6.293240 4.840207 2.720871 2.734312 2.162513 39 H 8.228385 6.868541 5.066114 4.653916 3.406208 40 H 6.952949 6.157191 5.896941 4.635027 3.406568 41 H 4.473332 3.735537 4.040463 2.677133 2.147381 42 H 2.750107 4.142889 6.477389 6.199964 7.345969 43 H 3.086178 4.116550 6.093956 6.138592 7.416078 26 27 28 29 30 26 C 0.000000 27 C 1.385584 0.000000 28 C 2.407566 1.400270 0.000000 29 C 2.790587 2.428168 1.399067 0.000000 30 C 2.416225 2.790977 2.407771 1.386755 0.000000 31 C 3.721611 2.455601 1.437956 2.455519 3.722591 32 H 11.915752 13.235266 13.615225 12.740287 11.364976 33 H 11.057843 12.180950 12.166433 11.025819 9.776721 34 H 6.945465 8.223256 8.669911 7.956711 6.627619 35 H 8.121283 8.974446 8.841836 7.828593 6.838819 36 H 6.265813 7.331080 7.315361 6.231151 4.940434 37 H 2.910617 4.244351 5.281074 5.310743 4.313118 38 H 1.084575 2.133265 3.385910 3.875072 3.404183 39 H 2.148972 1.084101 2.156847 3.408900 3.875052 40 H 3.874843 3.409074 2.155615 1.084281 2.150271 41 H 3.394637 3.874338 3.393677 2.147419 1.083424 42 H 8.604456 9.720480 9.746482 8.663447 7.395229 43 H 8.505794 9.723062 9.978148 9.075920 7.761022 31 32 33 34 35 31 C 0.000000 32 H 15.027856 0.000000 33 H 13.457110 4.169018 0.000000 34 H 10.066071 5.525408 6.137611 0.000000 35 H 9.966413 7.870121 7.040205 4.186887 0.000000 36 H 8.634786 6.863065 4.864139 3.971556 5.121042 37 H 6.623092 9.746476 9.773316 4.952336 7.481174 38 H 4.586764 11.770883 11.267796 6.839478 8.498214 39 H 2.674119 14.049665 13.158999 9.007412 9.896156 40 H 2.674059 13.214165 11.210629 8.572003 7.986958 41 H 4.600079 10.735614 8.896105 6.226842 6.147647 42 H 11.055282 5.193902 2.568411 4.798914 6.243755 43 H 11.340530 4.812523 3.510187 4.757951 7.298674 36 37 38 39 40 36 H 0.000000 37 H 5.560545 0.000000 38 H 6.614047 2.248590 0.000000 39 H 8.329639 4.696176 2.460145 0.000000 40 H 6.554517 6.332898 4.959298 4.301896 0.000000 41 H 4.139439 4.787348 4.296417 4.958427 2.482631 42 H 2.484933 7.484246 8.831101 10.686692 8.932641 43 H 3.239643 6.972254 8.531046 10.589467 9.518588 41 42 43 41 H 0.000000 42 H 6.581505 0.000000 43 H 7.138369 1.780324 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277539 0.0637942 0.0618782 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4283258802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.003227 -0.001037 0.000584 Rot= 1.000000 0.000016 0.000018 -0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2851 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3224 1111. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373729 A.U. after 9 cycles NFock= 9 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 -0.000047355 -0.000080499 -0.000008897 2 9 -0.000100773 -0.000083964 -0.000016781 3 9 -0.000083058 -0.000041481 0.000098044 4 8 -0.000016145 -0.000090904 -0.000196447 5 1 -0.000009575 0.000049566 0.000258710 6 7 0.000071689 0.000114865 -0.000332044 7 7 0.000035171 0.000044996 0.000027995 8 7 0.000062050 -0.000042546 -0.000211771 9 7 -0.000005767 0.000065099 0.000057967 10 7 -0.000019093 0.000069210 0.000075624 11 6 -0.000003832 -0.000046558 0.000177872 12 6 -0.000128105 -0.000055366 0.000209324 13 6 -0.000076154 0.000027295 0.000022819 14 6 0.000187689 0.000040886 -0.000041409 15 6 -0.000118236 0.000002180 0.000214929 16 6 -0.000004511 0.000082753 -0.000003731 17 6 0.000137609 0.000037466 -0.000025126 18 6 -0.000106372 0.000058155 0.000042001 19 6 0.000057790 -0.000035308 -0.000113768 20 6 0.000102240 0.000054244 -0.000040944 21 6 -0.000085803 -0.000046139 -0.000102755 22 6 0.000013815 -0.000015474 0.000013001 23 6 0.000035121 0.000014964 -0.000023125 24 6 0.000000795 -0.000001263 -0.000006095 25 6 0.000014503 0.000078631 -0.000006691 26 6 0.000013917 -0.000073629 -0.000087942 27 6 -0.000053848 0.000049100 0.000165555 28 6 0.000020648 -0.000040763 -0.000096203 29 6 -0.000006586 0.000128952 0.000101696 30 6 0.000002595 -0.000123590 -0.000060059 31 6 0.000016218 -0.000113777 -0.000062886 32 1 0.000003821 0.000018103 0.000013966 33 1 0.000009757 -0.000031973 0.000021207 34 1 0.000002794 0.000008323 -0.000004691 35 1 0.000041015 -0.000009480 0.000029659 36 1 0.000012363 -0.000002336 -0.000040085 37 1 0.000020541 0.000000917 -0.000035633 38 1 -0.000001676 0.000033671 0.000023542 39 1 0.000012322 -0.000002861 -0.000033219 40 1 0.000002163 -0.000035117 -0.000021280 41 1 -0.000003901 0.000012772 0.000016735 42 1 0.000019443 -0.000024552 0.000004777 43 1 -0.000025281 0.000005430 -0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332044 RMS 0.000079111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262427 RMS 0.000041671 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= -1.49D-06 DEPred=-1.39D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.5537D-01 4.4463D-02 Trust test= 1.07D+00 RLast= 1.48D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00675 0.01048 0.01100 0.01126 Eigenvalues --- 0.01442 0.01509 0.01592 0.01680 0.01702 Eigenvalues --- 0.01786 0.01791 0.01836 0.01924 0.02027 Eigenvalues --- 0.02091 0.02100 0.02119 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02330 0.02358 0.02383 0.02456 0.02506 Eigenvalues --- 0.02526 0.02569 0.02637 0.02914 0.03285 Eigenvalues --- 0.03462 0.04684 0.05648 0.05766 0.06741 Eigenvalues --- 0.08087 0.09160 0.09342 0.11320 0.12739 Eigenvalues --- 0.13922 0.15762 0.15890 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16070 Eigenvalues --- 0.16343 0.17906 0.17975 0.20444 0.20969 Eigenvalues --- 0.22019 0.22620 0.22985 0.23104 0.23306 Eigenvalues --- 0.23868 0.24176 0.24324 0.24512 0.24663 Eigenvalues --- 0.24996 0.25007 0.25097 0.25830 0.26238 Eigenvalues --- 0.29735 0.30084 0.30379 0.31408 0.33176 Eigenvalues --- 0.33359 0.33714 0.34269 0.34439 0.35021 Eigenvalues --- 0.35073 0.35098 0.35232 0.35281 0.35379 Eigenvalues --- 0.35413 0.35438 0.35530 0.35604 0.35662 Eigenvalues --- 0.35918 0.35955 0.36530 0.39993 0.41881 Eigenvalues --- 0.42493 0.43237 0.44902 0.45823 0.46312 Eigenvalues --- 0.46738 0.47805 0.48060 0.48887 0.49332 Eigenvalues --- 0.50426 0.51501 0.51811 0.53845 0.54609 Eigenvalues --- 0.55042 0.56968 0.58204 0.59717 0.62383 Eigenvalues --- 0.63967 0.68522 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.19345648D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33288 0.02024 -0.23548 -0.26926 0.05428 RFO-DIIS coefs: 0.01024 0.06797 0.00780 0.00433 0.00701 Iteration 1 RMS(Cart)= 0.00133882 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29500 0.00004 0.00031 -0.00004 0.00027 3.29527 R2 3.23931 -0.00004 0.00000 -0.00008 -0.00008 3.23923 R3 2.53536 0.00012 -0.00052 0.00038 -0.00014 2.53522 R4 2.54991 -0.00012 0.00041 -0.00032 0.00008 2.54999 R5 1.84864 -0.00026 0.00002 -0.00035 -0.00032 1.84832 R6 2.60638 0.00004 0.00033 -0.00010 0.00024 2.60662 R7 2.56072 0.00010 0.00008 0.00013 0.00020 2.56093 R8 2.49831 0.00015 -0.00027 0.00034 0.00007 2.49838 R9 2.55202 -0.00013 0.00035 -0.00029 0.00006 2.55208 R10 2.49613 -0.00003 -0.00011 0.00001 -0.00011 2.49602 R11 2.53427 -0.00010 0.00028 -0.00029 -0.00001 2.53426 R12 2.74940 0.00009 -0.00008 0.00012 0.00004 2.74944 R13 2.45753 0.00006 -0.00014 0.00012 -0.00002 2.45751 R14 2.60368 -0.00001 0.00035 -0.00020 0.00015 2.60383 R15 2.18828 0.00010 0.00003 0.00003 0.00006 2.18835 R16 2.04161 -0.00002 -0.00003 -0.00000 -0.00003 2.04158 R17 2.04166 -0.00002 -0.00004 0.00000 -0.00004 2.04162 R18 2.86579 -0.00000 0.00045 -0.00028 0.00016 2.86596 R19 2.05440 -0.00001 -0.00005 -0.00002 -0.00007 2.05433 R20 2.06612 -0.00002 -0.00019 0.00008 -0.00012 2.06600 R21 2.94720 0.00006 -0.00033 0.00051 0.00018 2.94738 R22 2.77788 -0.00002 -0.00012 0.00003 -0.00009 2.77779 R23 2.80064 -0.00005 -0.00017 -0.00006 -0.00022 2.80041 R24 2.78140 -0.00001 0.00016 -0.00004 0.00012 2.78153 R25 2.98187 -0.00007 -0.00036 -0.00011 -0.00048 2.98139 R26 2.54458 -0.00003 0.00021 -0.00014 0.00007 2.54465 R27 2.04655 -0.00001 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74649 0.00003 0.00009 -0.00005 0.00004 2.74654 R29 2.54303 0.00006 -0.00003 0.00010 0.00007 2.54310 R30 2.05715 -0.00003 0.00007 -0.00008 -0.00001 2.05714 R31 2.51828 -0.00000 -0.00029 0.00015 -0.00014 2.51814 R32 2.79249 0.00000 0.00012 -0.00004 0.00008 2.79257 R33 2.05123 -0.00001 -0.00005 0.00002 -0.00003 2.05120 R34 2.58548 0.00002 -0.00002 0.00002 0.00000 2.58548 R35 2.04125 -0.00003 0.00001 -0.00005 -0.00004 2.04121 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78756 R37 2.64815 0.00003 0.00010 -0.00003 0.00007 2.64822 R38 2.64716 -0.00005 0.00041 -0.00030 0.00012 2.64728 R39 2.61837 0.00008 -0.00021 0.00024 0.00002 2.61840 R40 2.04955 -0.00004 -0.00003 -0.00005 -0.00008 2.04947 R41 2.64613 -0.00004 0.00023 -0.00019 0.00004 2.64617 R42 2.04865 -0.00003 0.00002 -0.00006 -0.00004 2.04861 R43 2.64385 0.00000 0.00015 -0.00008 0.00007 2.64392 R44 2.71734 -0.00000 -0.00030 0.00016 -0.00014 2.71720 R45 2.62059 0.00007 -0.00032 0.00026 -0.00006 2.62053 R46 2.04899 -0.00004 0.00006 -0.00009 -0.00004 2.04896 R47 2.04737 -0.00000 -0.00009 0.00005 -0.00005 2.04733 A1 1.55384 -0.00005 0.00024 -0.00026 -0.00002 1.55382 A2 1.86964 0.00001 -0.00015 0.00022 0.00007 1.86971 A3 1.79530 -0.00020 0.00042 -0.00046 -0.00005 1.79525 A4 1.79515 -0.00002 0.00016 -0.00008 0.00008 1.79523 A5 1.91201 0.00004 -0.00012 0.00008 -0.00004 1.91197 A6 2.09800 0.00002 -0.00051 0.00026 -0.00025 2.09775 A7 2.27316 -0.00005 0.00064 -0.00035 0.00029 2.27345 A8 1.94947 -0.00005 0.00007 -0.00013 -0.00005 1.94941 A9 1.99826 0.00009 -0.00027 0.00024 -0.00004 1.99822 A10 2.15985 -0.00005 0.00028 -0.00020 0.00008 2.15993 A11 2.12507 -0.00005 -0.00001 -0.00004 -0.00004 2.12503 A12 1.92403 0.00008 -0.00018 0.00022 0.00004 1.92407 A13 2.21689 -0.00002 0.00026 -0.00007 0.00019 2.21708 A14 2.14224 -0.00007 -0.00008 -0.00015 -0.00023 2.14202 A15 1.92401 0.00011 -0.00022 0.00025 0.00003 1.92404 A16 1.88768 -0.00004 0.00032 -0.00006 0.00026 1.88793 A17 1.90460 -0.00003 0.00002 -0.00012 -0.00010 1.90450 A18 1.96246 -0.00003 0.00039 -0.00015 0.00024 1.96270 A19 1.87399 -0.00003 -0.00062 0.00020 -0.00042 1.87357 A20 1.91057 0.00001 0.00010 -0.00012 -0.00002 1.91055 A21 1.98001 0.00001 -0.00046 0.00020 -0.00026 1.97975 A22 2.00626 0.00001 -0.00020 0.00014 -0.00006 2.00620 A23 2.00227 -0.00004 -0.00002 -0.00014 -0.00016 2.00211 A24 2.11650 -0.00000 0.00056 -0.00015 0.00041 2.11691 A25 2.10720 0.00004 0.00043 -0.00007 0.00036 2.10756 A26 2.03343 0.00005 -0.00033 0.00005 -0.00028 2.03315 A27 2.14900 -0.00005 -0.00039 -0.00015 -0.00054 2.14846 A28 1.94684 -0.00002 0.00017 -0.00007 0.00010 1.94694 A29 2.07509 0.00002 0.00017 0.00026 0.00044 2.07553 A30 2.10577 0.00001 0.00021 0.00001 0.00022 2.10598 A31 2.09964 0.00004 0.00044 -0.00008 0.00036 2.10000 A32 2.08544 -0.00002 -0.00026 0.00008 -0.00018 2.08526 A33 2.09799 -0.00002 -0.00018 0.00001 -0.00017 2.09782 A34 2.11031 -0.00007 0.00043 -0.00040 0.00003 2.11034 A35 2.07371 0.00006 0.00017 0.00010 0.00027 2.07398 A36 2.08186 0.00000 -0.00063 0.00026 -0.00036 2.08149 A37 2.01679 -0.00004 -0.00002 -0.00004 -0.00006 2.01673 A38 2.06526 0.00004 -0.00020 0.00018 -0.00001 2.06525 A39 2.18167 0.00000 0.00022 -0.00020 0.00002 2.18169 A40 2.15446 0.00000 0.00033 -0.00021 0.00011 2.15457 A41 2.06157 -0.00006 -0.00032 0.00001 -0.00030 2.06127 A42 2.12928 0.00004 0.00032 -0.00015 0.00018 2.12946 A43 2.08350 0.00002 -0.00000 0.00018 0.00018 2.08369 A44 2.18380 0.00002 -0.00009 0.00007 -0.00002 2.18378 A45 2.03292 -0.00006 -0.00018 -0.00008 -0.00026 2.03266 A46 2.12856 0.00000 -0.00008 0.00014 0.00006 2.12862 A47 1.93586 -0.00005 0.00038 -0.00038 0.00000 1.93586 A48 1.94908 0.00003 0.00005 0.00003 0.00008 1.94916 A49 1.99279 0.00004 -0.00023 0.00023 -0.00000 1.99278 A50 2.19265 -0.00004 -0.00019 0.00002 -0.00017 2.19249 A51 2.09767 -0.00000 0.00042 -0.00025 0.00017 2.09784 A52 1.93177 0.00006 -0.00021 0.00026 0.00005 1.93182 A53 2.10115 -0.00006 0.00051 -0.00044 0.00007 2.10122 A54 2.25025 0.00000 -0.00030 0.00018 -0.00012 2.25013 A55 1.99685 -0.00000 0.00013 -0.00010 0.00003 1.99688 A56 2.07863 -0.00000 0.00004 -0.00002 0.00002 2.07865 A57 2.20768 0.00000 -0.00017 0.00013 -0.00004 2.20763 A58 2.11626 -0.00000 -0.00017 0.00010 -0.00007 2.11619 A59 2.08744 0.00001 0.00004 -0.00000 0.00003 2.08747 A60 2.07948 -0.00001 0.00013 -0.00010 0.00004 2.07952 A61 2.10645 0.00000 -0.00008 0.00005 -0.00003 2.10642 A62 2.10069 0.00002 0.00005 0.00004 0.00009 2.10078 A63 2.07601 -0.00002 0.00003 -0.00009 -0.00006 2.07595 A64 2.08714 -0.00003 -0.00006 -0.00003 -0.00008 2.08706 A65 2.10243 -0.00001 -0.00000 -0.00004 -0.00004 2.10238 A66 2.09361 0.00003 0.00006 0.00007 0.00013 2.09373 A67 2.09994 0.00005 0.00014 0.00003 0.00017 2.10011 A68 2.09095 -0.00003 -0.00012 0.00002 -0.00010 2.09085 A69 2.09229 -0.00001 -0.00002 -0.00005 -0.00007 2.09223 A70 2.08748 -0.00004 -0.00004 -0.00008 -0.00012 2.08736 A71 2.09312 0.00004 0.00001 0.00010 0.00011 2.09323 A72 2.10259 0.00000 0.00003 -0.00002 0.00001 2.10260 A73 2.10585 0.00002 -0.00010 0.00012 0.00003 2.10588 A74 2.07829 0.00001 0.00002 0.00002 0.00004 2.07833 A75 2.09904 -0.00003 0.00008 -0.00015 -0.00007 2.09897 A76 3.14077 0.00008 -0.00015 0.00036 0.00021 3.14098 A77 3.14177 -0.00002 0.00007 -0.00050 -0.00043 3.14134 D1 0.00876 -0.00001 0.00014 -0.00012 0.00001 0.00877 D2 3.13721 -0.00000 -0.00026 0.00023 -0.00002 3.13719 D3 -0.00996 0.00001 -0.00011 0.00014 0.00002 -0.00994 D4 3.12743 0.00000 0.00001 0.00002 0.00004 3.12747 D5 -0.90170 0.00002 -0.00008 0.00040 0.00032 -0.90138 D6 1.64062 0.00005 -0.00003 0.00062 0.00059 1.64121 D7 2.86154 -0.00001 -0.00016 0.00043 0.00027 2.86181 D8 -0.00671 0.00001 -0.00003 -0.00006 -0.00008 -0.00679 D9 3.13469 -0.00000 0.00002 -0.00006 -0.00003 3.13466 D10 0.00531 -0.00000 -0.00010 0.00011 0.00002 0.00532 D11 -3.13057 -0.00002 -0.00026 -0.00013 -0.00039 -3.13097 D12 -0.00157 0.00001 -0.00019 0.00009 -0.00010 -0.00167 D13 3.13497 0.00001 0.00095 -0.00053 0.00042 3.13539 D14 0.00522 -0.00001 0.00013 -0.00001 0.00011 0.00534 D15 -3.13618 0.00000 0.00008 -0.00002 0.00006 -3.13612 D16 -0.00252 -0.00000 0.00019 -0.00013 0.00005 -0.00246 D17 3.13365 0.00001 0.00035 0.00010 0.00044 3.13410 D18 -3.13839 -0.00000 -0.00110 0.00056 -0.00054 -3.13892 D19 -0.00222 0.00001 -0.00094 0.00079 -0.00014 -0.00236 D20 -0.82141 -0.00001 -0.00194 0.00007 -0.00187 -0.82328 D21 -2.97345 -0.00003 -0.00249 0.00013 -0.00236 -2.97581 D22 1.23263 -0.00000 -0.00281 0.00038 -0.00243 1.23021 D23 2.31394 -0.00002 -0.00054 -0.00069 -0.00123 2.31271 D24 0.16190 -0.00003 -0.00109 -0.00062 -0.00171 0.16019 D25 -1.91520 -0.00001 -0.00141 -0.00037 -0.00178 -1.91698 D26 -0.00493 0.00000 -0.00012 0.00007 -0.00004 -0.00497 D27 -3.13417 0.00000 0.00026 -0.00026 -0.00001 -3.13417 D28 -0.00308 0.00000 0.00002 0.00004 0.00006 -0.00302 D29 -3.13767 0.00000 -0.00011 0.00012 0.00001 -3.13766 D30 1.20647 0.00002 0.00033 0.00019 0.00052 1.20699 D31 -1.29374 -0.00002 0.00059 -0.00016 0.00043 -1.29331 D32 -2.59806 0.00001 0.00021 0.00015 0.00035 -2.59770 D33 -2.96889 0.00003 0.00085 0.00018 0.00103 -2.96786 D34 0.81408 -0.00001 0.00111 -0.00017 0.00094 0.81502 D35 -0.49024 0.00002 0.00073 0.00014 0.00086 -0.48937 D36 -0.86637 0.00000 0.00079 0.00008 0.00087 -0.86550 D37 2.91659 -0.00003 0.00105 -0.00027 0.00078 2.91738 D38 1.61228 -0.00000 0.00067 0.00004 0.00070 1.61298 D39 -0.03701 -0.00005 -0.00039 -0.00056 -0.00094 -0.03796 D40 -2.56145 -0.00003 0.00055 -0.00021 0.00033 -2.56111 D41 2.45431 -0.00002 -0.00074 -0.00018 -0.00091 2.45340 D42 -0.07012 0.00001 0.00020 0.00016 0.00036 -0.06976 D43 0.07270 0.00001 0.00016 0.00012 0.00028 0.07298 D44 2.66868 -0.00001 -0.00029 0.00016 -0.00012 2.66856 D45 -2.39812 -0.00001 0.00043 0.00005 0.00048 -2.39764 D46 0.19786 -0.00002 -0.00001 0.00009 0.00008 0.19794 D47 -2.87917 0.00003 0.00214 0.00031 0.00245 -2.87672 D48 0.27844 0.00002 0.00225 -0.00012 0.00212 0.28056 D49 -0.28567 -0.00001 0.00114 -0.00003 0.00111 -0.28455 D50 2.87194 -0.00002 0.00125 -0.00046 0.00079 2.87273 D51 2.28974 0.00001 0.00212 0.00029 0.00241 2.29215 D52 -0.83584 0.00001 0.00223 -0.00015 0.00208 -0.83375 D53 0.07489 -0.00002 -0.00309 -0.00045 -0.00354 0.07136 D54 3.07700 -0.00001 -0.00294 -0.00013 -0.00307 3.07393 D55 -2.47618 -0.00002 -0.00205 -0.00016 -0.00221 -2.47839 D56 0.52593 -0.00001 -0.00191 0.00016 -0.00175 0.52418 D57 1.24289 -0.00004 -0.00304 -0.00057 -0.00361 1.23928 D58 -2.03818 -0.00003 -0.00289 -0.00026 -0.00315 -2.04133 D59 -0.20298 0.00001 -0.00039 -0.00025 -0.00064 -0.20362 D60 -2.55541 0.00001 -0.00087 0.00001 -0.00086 -2.55626 D61 2.31993 0.00003 0.00066 0.00008 0.00075 2.32067 D62 -0.03250 0.00002 0.00019 0.00034 0.00053 -0.03197 D63 3.13472 0.00000 -0.00066 0.00029 -0.00037 3.13435 D64 -0.20804 0.00000 -0.00077 0.00004 -0.00073 -0.20877 D65 -0.02301 0.00001 -0.00077 0.00072 -0.00004 -0.02305 D66 2.91742 0.00001 -0.00088 0.00048 -0.00040 2.91702 D67 -2.83284 -0.00001 0.00092 -0.00045 0.00047 -2.83237 D68 0.50873 0.00001 0.00084 -0.00012 0.00073 0.50946 D69 0.50568 0.00001 0.00099 -0.00015 0.00085 0.50653 D70 -2.43593 0.00002 0.00092 0.00018 0.00110 -2.43483 D71 -0.26846 -0.00003 -0.00194 0.00032 -0.00162 -0.27008 D72 2.65802 -0.00004 -0.00192 0.00001 -0.00191 2.65611 D73 2.73963 0.00003 0.00247 0.00006 0.00253 2.74217 D74 -0.25686 0.00003 0.00238 -0.00029 0.00209 -0.25477 D75 -0.11675 -0.00004 0.00042 -0.00022 0.00020 -0.11656 D76 3.01097 -0.00003 0.00000 0.00016 0.00016 3.01113 D77 1.20106 0.00003 0.00030 0.00018 0.00048 1.20155 D78 -1.95440 0.00003 -0.00012 0.00056 0.00045 -1.95395 D79 -2.73492 0.00000 0.00091 -0.00024 0.00067 -2.73425 D80 0.39280 0.00001 0.00049 0.00014 0.00063 0.39344 D81 0.00962 -0.00001 0.00008 -0.00013 -0.00005 0.00957 D82 -3.13959 -0.00001 0.00023 -0.00022 0.00000 -3.13959 D83 -3.12731 -0.00000 -0.00007 0.00000 -0.00007 -3.12738 D84 0.00667 -0.00000 0.00008 -0.00009 -0.00001 0.00665 D85 -3.01938 -0.00001 -0.00045 -0.00028 -0.00073 -3.02010 D86 0.12320 -0.00001 -0.00045 -0.00032 -0.00078 0.12242 D87 0.13015 -0.00001 -0.00061 -0.00018 -0.00078 0.12937 D88 -3.01045 -0.00001 -0.00061 -0.00023 -0.00084 -3.01129 D89 -3.13348 -0.00000 -0.00003 -0.00003 -0.00006 -3.13355 D90 0.01673 -0.00000 -0.00015 0.00001 -0.00014 0.01659 D91 0.00713 0.00000 -0.00003 0.00002 -0.00001 0.00712 D92 -3.12585 -0.00000 -0.00015 0.00006 -0.00009 -3.12593 D93 3.13502 0.00000 0.00004 0.00003 0.00006 3.13509 D94 -0.00524 0.00000 -0.00000 0.00007 0.00006 -0.00518 D95 -0.00560 -0.00000 0.00004 -0.00002 0.00001 -0.00559 D96 3.13732 0.00000 -0.00000 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 -3.14105 D99 3.12944 -0.00000 0.00014 -0.00007 0.00007 3.12950 D100 -0.00793 0.00000 0.00008 -0.00003 0.00005 -0.00788 D101 -0.00140 0.00000 -0.00002 0.00005 0.00002 -0.00138 D102 -3.14070 0.00000 0.00001 0.00003 0.00004 -3.14067 D103 3.13598 0.00000 0.00004 0.00000 0.00004 3.13602 D104 -0.00332 0.00000 0.00007 -0.00001 0.00006 -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 -3.14099 -0.00000 0.00000 -0.00004 -0.00004 -3.14102 D108 -0.00077 -0.00000 -0.00004 0.00002 -0.00002 -0.00079 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 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000262 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.008552 0.000006 NO RMS Displacement 0.001339 0.000004 NO Predicted change in Energy=-9.697484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628508 5.307492 7.289232 2 9 0 -1.112428 7.941676 3.844639 3 9 0 3.893681 9.616834 3.875621 4 8 0 3.107908 5.624245 4.901368 5 1 0 3.248646 5.388473 3.962613 6 7 0 5.269905 7.445643 0.953297 7 7 0 4.345799 6.050862 2.458540 8 7 0 4.953242 7.082083 3.084205 9 7 0 2.051955 7.542854 8.478101 10 7 0 -0.387023 9.406501 15.449842 11 6 0 4.559124 6.314715 1.182026 12 6 0 5.495994 7.902851 2.173033 13 6 0 4.938255 7.167998 4.536529 14 6 0 3.536426 6.925476 5.062015 15 6 0 2.421223 8.007102 4.924073 16 6 0 1.062753 7.517215 4.591441 17 6 0 0.118733 8.373562 4.156989 18 6 0 0.353477 9.803863 4.264309 19 6 0 1.642543 10.186286 4.208563 20 6 0 2.665233 9.346290 4.364082 21 6 0 3.072712 7.577367 6.295197 22 6 0 2.289011 6.919718 7.361543 23 6 0 0.992890 5.528668 8.865715 24 6 0 1.317362 6.767124 9.348268 25 6 0 0.951128 7.318491 10.666531 26 6 0 0.332194 6.523484 11.640567 27 6 0 -0.015441 7.055888 12.871653 28 6 0 0.259245 8.401431 13.145303 29 6 0 0.882179 9.204942 12.184153 30 6 0 1.224041 8.661948 10.954806 31 6 0 -0.098463 8.958459 14.421732 32 1 0 4.188985 5.669548 0.398487 33 1 0 6.029783 8.802831 2.441967 34 1 0 0.830169 6.466665 4.714377 35 1 0 -0.474545 10.441898 4.568158 36 1 0 3.702043 8.368700 6.690085 37 1 0 0.420333 4.744522 9.339045 38 1 0 0.124942 5.477289 11.443764 39 1 0 -0.493647 6.437335 13.622611 40 1 0 1.093156 10.245645 12.403348 41 1 0 1.706181 9.274511 10.202438 42 1 0 5.326082 8.142476 4.822508 43 1 0 5.580708 6.385039 4.948224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.129998 0.000000 3 F 5.945938 5.279038 0.000000 4 O 2.826810 4.929341 4.196471 0.000000 5 H 3.701054 5.054872 4.278163 0.978088 0.000000 6 N 7.614167 7.024249 3.892049 4.855820 4.168144 7 N 5.592124 5.940428 3.863766 2.771603 1.976041 8 N 5.646705 6.173290 2.859016 2.971974 2.558430 9 N 2.567015 5.625065 5.373655 4.193939 5.144227 10 N 9.351994 11.719755 12.342255 11.738412 12.701145 11 C 6.848429 6.473254 4.313035 4.051701 3.210443 12 C 6.918730 6.816671 2.898957 4.282383 3.817756 13 C 4.689699 6.139060 2.743125 2.422076 2.520093 14 C 3.349406 4.911874 2.962865 1.379361 1.911513 15 C 3.675632 3.695422 2.420459 2.479932 2.909683 16 C 3.532850 2.338652 3.596519 2.803935 3.115300 17 C 4.635855 1.341583 3.984360 4.128924 4.329538 18 C 5.567155 2.406812 3.566385 5.045983 5.288544 19 C 5.770039 3.572195 2.345794 4.841435 5.065478 20 C 5.093446 4.063678 1.349398 3.786589 4.020680 21 C 2.868129 4.863471 3.269214 2.399726 3.203617 22 C 1.743779 4.998279 4.690528 2.898501 3.849459 23 C 1.714126 5.955349 7.073099 4.494273 5.398935 24 C 2.543023 6.129713 6.686414 4.928200 5.885220 25 C 3.988623 7.154358 7.749675 6.384300 7.344800 26 C 4.700339 8.054483 9.085560 7.343707 8.291256 27 C 6.076420 9.136464 10.137468 8.679306 9.633563 28 C 6.763203 9.412504 10.030620 9.153695 10.116138 29 C 6.301379 8.667283 8.847061 8.415119 9.367995 30 C 4.985219 7.518801 7.625854 7.029987 7.981569 31 C 8.196618 10.674121 11.295624 10.584665 11.547342 32 H 7.359993 6.718891 5.268656 4.631059 3.696787 33 H 7.421899 7.329410 2.698314 4.968844 4.658855 34 H 2.934434 2.589553 4.473498 2.435720 2.752577 35 H 6.179741 2.679830 4.499081 6.012885 6.306024 36 H 3.745600 5.608747 3.084765 3.329345 4.065271 37 H 2.445068 6.539086 8.102628 5.262125 6.109014 38 H 4.421502 8.083996 9.413608 7.191845 8.107591 39 H 6.774347 9.912350 11.151757 9.470607 10.412514 40 H 7.129246 9.133695 8.997804 9.038599 9.974180 41 H 4.922402 7.081145 6.703056 6.587156 7.511053 42 H 5.271993 6.515440 2.263206 3.356784 3.555235 43 H 4.718189 6.959819 3.800137 2.587613 2.720861 6 7 8 9 10 6 N 0.000000 7 N 2.250587 0.000000 8 N 2.184770 1.350504 0.000000 9 N 8.184579 6.612328 6.141978 0.000000 10 N 15.684248 14.227925 13.668589 7.617543 0.000000 11 C 1.355185 1.320838 2.088652 7.811975 15.414088 12 C 1.322086 2.198710 1.341072 7.193392 14.599469 13 C 3.609243 2.432496 1.454941 4.899718 12.347870 14 C 4.489664 2.863235 2.437955 3.775508 11.377869 15 C 4.919074 3.689136 3.263724 3.603193 10.983459 16 C 5.562494 4.180651 4.194878 4.010649 11.116480 17 C 6.136713 5.113487 5.117740 4.806187 11.351268 18 C 6.379284 5.769268 5.473442 5.074745 11.217058 19 C 5.591569 5.241365 4.675573 5.038284 11.449609 20 C 4.693638 4.161159 3.464059 4.533613 11.498433 21 C 5.777621 4.320984 3.753953 2.410023 9.956055 22 C 7.087167 5.387460 5.041836 1.300461 8.875012 23 C 9.196413 7.250281 7.177976 2.308422 7.764823 24 C 9.303683 7.559948 7.249642 1.377888 6.862977 25 C 10.630848 8.972279 8.576974 2.459956 5.387996 26 C 11.808858 10.032050 9.740506 3.741375 4.831111 27 C 13.043542 11.334170 10.976458 4.880016 3.508634 28 C 13.216099 11.680411 11.180339 5.072843 2.595906 29 C 12.185212 10.795019 10.192602 4.226787 3.509448 30 C 10.857192 9.420705 8.851513 2.841106 4.832725 31 C 14.577610 13.089062 12.553088 6.477266 1.158024 32 H 2.151910 2.100907 3.129285 8.564832 16.169352 33 H 2.153024 3.226362 2.128939 7.337954 14.517046 34 H 5.900456 4.197778 4.476151 4.100801 11.197071 35 H 7.419128 6.853276 6.553727 5.484097 10.931183 36 H 6.018386 4.867522 4.027810 2.569399 9.722697 37 H 10.056599 8.028522 8.070593 3.351728 7.728370 38 H 11.848838 9.943785 9.786218 4.095741 5.634667 39 H 13.955169 12.173992 11.880332 5.845361 3.487992 40 H 12.505555 11.272759 10.571415 4.861269 3.489444 41 H 10.079261 8.793603 8.125231 2.468103 5.651033 42 H 3.931860 3.305170 2.070058 4.943967 12.131676 43 H 4.144988 2.799143 2.086660 5.123735 12.450985 11 12 13 14 15 11 C 0.000000 12 C 2.093322 0.000000 13 C 3.482029 2.537163 0.000000 14 C 4.058726 3.625104 1.516601 0.000000 15 C 4.630088 4.127143 2.681369 1.559686 0.000000 16 C 5.029387 5.064685 3.891591 2.586629 1.481915 17 C 5.727682 5.750877 4.982492 3.820556 2.454418 18 C 6.273922 5.867943 5.295477 4.364929 2.817660 19 C 5.714494 4.920015 4.480998 3.866271 2.422218 20 C 4.785683 3.859718 3.152987 2.665789 1.471922 21 C 5.472498 4.792751 2.596294 1.469942 1.577685 22 C 6.611042 6.178343 3.880830 2.616086 2.672292 23 C 8.507348 8.408726 6.082364 4.784222 4.870248 24 C 8.797796 8.380623 6.035263 4.829212 4.725416 25 C 10.197110 9.650741 7.314148 6.184564 5.967511 26 C 11.282359 10.872060 8.491087 7.328441 7.188634 27 C 12.574711 12.064565 9.696698 8.580397 8.366968 28 C 12.882677 12.168107 9.875499 8.846350 8.509892 29 C 11.954921 11.099786 8.893089 7.935102 7.517462 30 C 10.589595 9.795170 7.564493 6.564103 6.183188 31 C 14.281888 13.507142 11.237950 10.244498 9.872154 32 H 1.080359 3.137663 4.464320 4.873569 5.391667 33 H 3.152937 1.080380 2.872508 4.075039 4.451488 34 H 5.138648 5.503724 4.171315 2.766801 2.224493 35 H 7.337395 6.915975 6.325964 5.356958 3.800049 36 H 5.940721 4.882523 2.758207 2.181957 2.211346 37 H 9.280736 9.332154 7.024885 5.723599 5.842942 38 H 11.210108 10.985353 8.586988 7.379850 7.360654 39 H 13.428094 13.004475 10.611141 9.474364 9.307266 40 H 12.384798 11.381257 9.281354 8.419517 7.919242 41 H 9.912997 8.984179 6.854650 5.940683 5.475285 42 H 4.145123 2.665710 1.087106 2.177457 2.909785 43 H 3.902926 3.164272 1.093281 2.117571 3.551622 16 17 18 19 20 16 C 0.000000 17 C 1.346571 0.000000 18 C 2.416371 1.453404 0.000000 19 C 2.758023 2.368676 1.345751 0.000000 20 C 2.442365 2.733816 2.358716 1.332544 0.000000 21 C 2.635590 3.732539 4.059067 3.633990 2.650345 22 C 3.087746 4.134360 4.653755 4.585811 3.874863 23 C 4.714724 5.570429 6.313405 6.618498 6.134792 24 C 4.822330 5.564776 5.999791 6.181664 5.771565 25 C 6.079365 6.646819 6.893672 7.099835 6.838932 26 C 7.156214 7.711829 8.072826 8.388553 8.146075 27 C 8.362848 8.814739 9.042888 9.359349 9.209273 28 C 8.636899 8.989456 8.991538 9.217621 9.153763 29 C 7.780122 8.106133 7.960035 8.071630 8.022017 30 C 6.467523 6.893127 6.842851 6.928964 6.781077 31 C 10.003011 10.283687 10.202558 10.432999 10.437660 32 H 5.546896 6.164818 6.837270 6.434436 5.618380 33 H 5.562772 6.169772 6.045118 4.927747 3.912809 34 H 1.082989 2.110232 3.400984 3.840753 3.432551 35 H 3.304179 2.190674 1.088592 2.162569 3.331697 36 H 3.477813 4.388247 4.376868 3.701772 2.727810 37 H 5.535366 6.333609 7.166195 7.578155 7.139054 38 H 7.210764 7.841270 8.385466 8.765038 8.458377 39 H 9.227706 9.681012 9.981430 10.355783 10.205925 40 H 8.274730 8.512146 8.184513 8.213394 8.240756 41 H 5.914844 6.314994 6.113215 6.063161 5.917037 42 H 4.315127 5.254788 5.272437 4.257059 2.956255 43 H 4.671298 5.866297 6.283314 5.523198 4.196454 21 22 23 24 25 21 C 0.000000 22 C 1.477763 0.000000 23 C 3.889781 2.424352 0.000000 24 C 3.613723 2.216859 1.368179 0.000000 25 C 4.865871 3.587743 2.539321 1.475111 0.000000 26 C 6.098696 4.721884 3.020925 2.506901 1.401378 27 C 7.284120 5.974140 4.404165 3.778093 2.421936 28 C 7.451083 6.306133 5.206331 4.267089 2.792091 29 C 6.490550 5.518966 4.953713 3.764915 2.422112 30 C 5.128924 4.132925 3.772953 2.485967 1.400878 31 C 8.832007 7.726757 6.619958 5.704958 4.229973 32 H 6.297382 7.325092 9.051454 9.463058 10.891991 33 H 5.009332 6.460783 8.795167 8.605115 9.779543 34 H 2.960008 3.056299 4.259099 4.669109 6.014015 35 H 4.875575 5.276930 6.690456 6.290019 6.998455 36 H 1.085450 2.132384 4.487611 3.913781 4.947989 37 H 4.932052 3.483382 1.080161 2.212614 2.944364 38 H 6.293443 4.840281 2.720719 2.734345 2.162567 39 H 8.228584 6.868541 5.065918 4.653872 3.406203 40 H 6.953263 6.157245 5.897014 4.635072 3.406602 41 H 4.473728 3.735696 4.040662 2.677270 2.147441 42 H 2.750606 4.143143 6.477350 6.200317 7.346549 43 H 3.086426 4.116461 6.093289 6.138607 7.416426 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.407537 1.400293 0.000000 29 C 2.790732 2.428334 1.399102 0.000000 30 C 2.416337 2.791064 2.407691 1.386724 0.000000 31 C 3.721484 2.455486 1.437882 2.455437 3.722433 32 H 11.915889 13.235520 13.615703 12.741110 11.365792 33 H 11.057676 12.180923 12.166414 11.025865 9.776679 34 H 6.944301 8.222128 8.668898 7.956030 6.627018 35 H 8.125501 8.979079 8.846998 7.834165 6.844172 36 H 6.266416 7.331776 7.315994 6.231830 4.941087 37 H 2.910237 4.244011 5.280770 5.310676 4.313102 38 H 1.084531 2.133201 3.385835 3.875174 3.404283 39 H 2.148937 1.084079 2.156929 3.409063 3.875117 40 H 3.874968 3.409229 2.155697 1.084260 2.150233 41 H 3.394732 3.874400 3.393575 2.147327 1.083398 42 H 8.604998 9.721176 9.747247 8.664348 7.396058 43 H 8.506087 9.723561 9.978773 9.076711 7.761694 31 32 33 34 35 31 C 0.000000 32 H 15.028324 0.000000 33 H 13.457131 4.169150 0.000000 34 H 10.064995 5.526657 6.136571 0.000000 35 H 9.971707 7.868290 7.036584 4.186423 0.000000 36 H 8.635393 6.863435 4.863471 3.970997 5.122949 37 H 6.622697 9.746383 9.772691 4.951898 7.484802 38 H 4.586583 11.770792 11.267596 6.838191 8.501805 39 H 2.674104 14.049697 13.158933 9.006108 9.900506 40 H 2.674075 13.215200 11.210759 8.571472 7.992897 41 H 4.599899 10.736737 8.896119 6.226573 6.153330 42 H 11.056067 5.194259 2.568704 4.799299 6.244942 43 H 11.341200 4.811333 3.511226 4.756991 7.298537 36 37 38 39 40 36 H 0.000000 37 H 5.560690 0.000000 38 H 6.614632 2.248120 0.000000 39 H 8.330300 4.695733 2.460023 0.000000 40 H 6.555195 6.332850 4.959380 4.302066 0.000000 41 H 4.140118 4.787447 4.296521 4.958467 2.482520 42 H 2.485262 7.484088 8.831540 10.687308 8.933651 43 H 3.240119 6.971375 8.531203 10.589877 9.519521 41 42 43 41 H 0.000000 42 H 6.582464 0.000000 43 H 7.139171 1.780231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277490 0.0637860 0.0618712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3549815702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000926 -0.000019 -0.000100 Rot= 1.000000 -0.000002 0.000010 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2469 2435. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2234 2143. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373843 A.U. after 8 cycles NFock= 8 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 -0.000027239 -0.000037050 -0.000014963 2 9 -0.000135200 -0.000091700 -0.000017079 3 9 -0.000101808 -0.000028548 0.000067066 4 8 -0.000003645 0.000025969 -0.000084524 5 1 0.000010202 0.000010263 0.000124087 6 7 0.000035944 0.000081231 -0.000283218 7 7 0.000001083 0.000039705 0.000084529 8 7 0.000047542 -0.000103648 -0.000203094 9 7 -0.000032454 0.000021499 0.000066819 10 7 0.000012144 0.000026918 0.000014282 11 6 0.000053462 0.000042122 0.000168018 12 6 -0.000113810 -0.000075837 0.000191881 13 6 -0.000135265 0.000026446 0.000024545 14 6 0.000191387 -0.000072033 -0.000062843 15 6 -0.000120148 0.000073642 0.000153066 16 6 -0.000039726 0.000023893 -0.000016886 17 6 0.000218700 0.000109358 0.000020191 18 6 -0.000091700 -0.000035557 -0.000005587 19 6 0.000016340 0.000043927 -0.000047568 20 6 0.000137885 -0.000000026 -0.000041008 21 6 -0.000076350 -0.000044457 -0.000041757 22 6 0.000004519 -0.000065455 0.000006648 23 6 0.000039169 0.000051486 -0.000007886 24 6 0.000021030 0.000026838 -0.000022219 25 6 0.000017927 0.000088236 0.000010732 26 6 0.000025898 -0.000013323 -0.000088653 27 6 -0.000021419 0.000083033 0.000113881 28 6 0.000033817 -0.000060078 -0.000099782 29 6 -0.000028842 0.000067080 0.000117309 30 6 -0.000008008 -0.000175451 -0.000080768 31 6 -0.000040059 -0.000035012 0.000040721 32 1 0.000006072 0.000019398 -0.000002304 33 1 0.000010578 -0.000006749 -0.000001898 34 1 -0.000005243 0.000002805 -0.000010474 35 1 0.000038655 0.000008277 0.000014304 36 1 0.000010070 0.000019565 -0.000027739 37 1 0.000013196 -0.000015206 -0.000034526 38 1 -0.000002736 0.000007516 0.000010025 39 1 0.000006952 -0.000000360 -0.000015556 40 1 0.000000704 -0.000025365 -0.000010125 41 1 0.000004741 0.000014422 -0.000002865 42 1 0.000009709 -0.000010214 -0.000004620 43 1 0.000015925 -0.000017563 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283218 RMS 0.000071603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186935 RMS 0.000036187 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= -1.15D-06 DEPred=-9.70D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.5537D-01 3.5074D-02 Trust test= 1.18D+00 RLast= 1.17D-02 DXMaxT set to 3.30D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00555 0.01048 0.01100 0.01130 Eigenvalues --- 0.01443 0.01493 0.01665 0.01696 0.01706 Eigenvalues --- 0.01786 0.01796 0.01831 0.01925 0.02037 Eigenvalues --- 0.02091 0.02102 0.02112 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02375 0.02387 0.02451 0.02515 Eigenvalues --- 0.02521 0.02553 0.02689 0.02914 0.03134 Eigenvalues --- 0.03495 0.04707 0.05722 0.05761 0.06754 Eigenvalues --- 0.08133 0.09173 0.09289 0.11287 0.12752 Eigenvalues --- 0.14032 0.15720 0.15810 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16140 Eigenvalues --- 0.16403 0.17779 0.17988 0.20348 0.20954 Eigenvalues --- 0.22000 0.22669 0.22944 0.23210 0.23320 Eigenvalues --- 0.23845 0.24045 0.24336 0.24543 0.24672 Eigenvalues --- 0.24997 0.25040 0.25261 0.25923 0.26545 Eigenvalues --- 0.29687 0.30074 0.30555 0.31512 0.33136 Eigenvalues --- 0.33365 0.33868 0.34184 0.34652 0.35006 Eigenvalues --- 0.35062 0.35208 0.35225 0.35334 0.35361 Eigenvalues --- 0.35436 0.35442 0.35489 0.35637 0.35756 Eigenvalues --- 0.35939 0.35962 0.36309 0.40271 0.41902 Eigenvalues --- 0.42491 0.43047 0.43207 0.45734 0.46394 Eigenvalues --- 0.46819 0.47695 0.48149 0.48949 0.49466 Eigenvalues --- 0.50770 0.51323 0.51864 0.53291 0.54454 Eigenvalues --- 0.54941 0.56930 0.58298 0.59659 0.62259 Eigenvalues --- 0.64486 0.67232 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.55685423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43511 -0.14162 -0.01167 -0.34500 -0.07175 RFO-DIIS coefs: 0.07451 0.04048 0.06359 -0.01825 -0.02541 Iteration 1 RMS(Cart)= 0.00151330 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 -0.00001 0.00034 -0.00017 0.00017 3.29543 R2 3.23923 -0.00002 -0.00010 0.00001 -0.00009 3.23914 R3 2.53522 0.00016 -0.00019 0.00026 0.00007 2.53529 R4 2.54999 -0.00012 0.00012 -0.00018 -0.00005 2.54994 R5 1.84832 -0.00012 -0.00040 0.00003 -0.00036 1.84795 R6 2.60662 -0.00004 0.00029 -0.00018 0.00011 2.60672 R7 2.56093 0.00004 0.00024 -0.00003 0.00021 2.56114 R8 2.49838 0.00009 0.00001 0.00015 0.00015 2.49853 R9 2.55208 -0.00016 0.00006 -0.00015 -0.00010 2.55199 R10 2.49602 0.00001 -0.00012 0.00004 -0.00008 2.49594 R11 2.53426 -0.00008 0.00006 -0.00017 -0.00011 2.53415 R12 2.74944 0.00004 0.00008 -0.00001 0.00006 2.74950 R13 2.45751 0.00004 -0.00001 0.00003 0.00002 2.45754 R14 2.60383 -0.00007 0.00027 -0.00020 0.00006 2.60389 R15 2.18835 0.00002 0.00009 -0.00004 0.00005 2.18840 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 2.86596 -0.00006 0.00028 -0.00027 0.00002 2.86597 R19 2.05433 -0.00001 -0.00008 0.00001 -0.00007 2.05426 R20 2.06600 0.00002 -0.00022 0.00017 -0.00006 2.06594 R21 2.94738 0.00008 0.00011 0.00041 0.00052 2.94790 R22 2.77779 0.00001 -0.00016 0.00006 -0.00010 2.77768 R23 2.80041 -0.00002 -0.00028 0.00001 -0.00027 2.80014 R24 2.78153 0.00000 -0.00002 0.00006 0.00004 2.78157 R25 2.98139 -0.00003 -0.00041 -0.00004 -0.00044 2.98095 R26 2.54465 -0.00004 0.00013 -0.00011 0.00003 2.54468 R27 2.04655 -0.00000 -0.00002 0.00002 0.00000 2.04655 R28 2.74654 -0.00002 0.00004 -0.00013 -0.00009 2.74644 R29 2.54310 0.00004 0.00016 0.00001 0.00017 2.54327 R30 2.05714 -0.00002 0.00000 -0.00003 -0.00003 2.05711 R31 2.51814 0.00003 -0.00009 0.00009 0.00001 2.51815 R32 2.79257 -0.00000 0.00013 -0.00007 0.00006 2.79262 R33 2.05120 0.00001 -0.00008 0.00007 -0.00001 2.05119 R34 2.58548 0.00001 0.00002 -0.00002 0.00000 2.58549 R35 2.04121 -0.00001 -0.00006 0.00002 -0.00004 2.04117 R36 2.78756 0.00001 0.00003 -0.00001 0.00002 2.78758 R37 2.64822 -0.00001 0.00015 -0.00011 0.00004 2.64826 R38 2.64728 -0.00010 0.00029 -0.00031 -0.00001 2.64726 R39 2.61840 0.00008 -0.00007 0.00016 0.00009 2.61848 R40 2.04947 -0.00001 -0.00012 0.00005 -0.00007 2.04940 R41 2.64617 -0.00007 0.00015 -0.00018 -0.00003 2.64614 R42 2.04861 -0.00002 -0.00005 -0.00000 -0.00005 2.04856 R43 2.64392 -0.00003 0.00013 -0.00011 0.00002 2.64394 R44 2.71720 0.00005 -0.00028 0.00024 -0.00004 2.71717 R45 2.62053 0.00010 -0.00018 0.00022 0.00005 2.62057 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 1.55382 -0.00005 0.00010 -0.00016 -0.00006 1.55375 A2 1.86971 0.00002 -0.00003 0.00013 0.00011 1.86982 A3 1.79525 -0.00019 -0.00012 -0.00016 -0.00029 1.79496 A4 1.79523 -0.00006 -0.00005 -0.00004 -0.00009 1.79514 A5 1.91197 0.00005 0.00003 0.00005 0.00008 1.91206 A6 2.09775 0.00003 -0.00037 0.00022 -0.00015 2.09760 A7 2.27345 -0.00008 0.00034 -0.00027 0.00007 2.27351 A8 1.94941 -0.00002 -0.00006 -0.00000 -0.00006 1.94935 A9 1.99822 0.00012 0.00011 0.00008 0.00019 1.99841 A10 2.15993 -0.00007 0.00009 -0.00017 -0.00009 2.15984 A11 2.12503 -0.00005 -0.00019 0.00009 -0.00010 2.12493 A12 1.92407 0.00007 0.00004 0.00007 0.00011 1.92418 A13 2.21708 -0.00004 0.00023 -0.00014 0.00009 2.21717 A14 2.14202 -0.00003 -0.00026 0.00007 -0.00019 2.14182 A15 1.92404 0.00008 -0.00005 0.00015 0.00010 1.92414 A16 1.88793 -0.00004 0.00029 -0.00015 0.00014 1.88808 A17 1.90450 -0.00002 0.00003 -0.00013 -0.00010 1.90440 A18 1.96270 -0.00002 0.00035 -0.00016 0.00019 1.96289 A19 1.87357 -0.00001 -0.00058 0.00031 -0.00028 1.87329 A20 1.91055 0.00001 -0.00004 -0.00001 -0.00006 1.91049 A21 1.97975 0.00000 -0.00024 0.00008 -0.00016 1.97959 A22 2.00620 0.00002 -0.00013 0.00006 -0.00007 2.00613 A23 2.00211 -0.00001 -0.00014 -0.00003 -0.00017 2.00194 A24 2.11691 -0.00001 0.00033 -0.00004 0.00029 2.11719 A25 2.10756 0.00002 0.00042 -0.00005 0.00038 2.10793 A26 2.03315 0.00004 -0.00024 -0.00010 -0.00035 2.03280 A27 2.14846 -0.00004 -0.00055 -0.00003 -0.00057 2.14788 A28 1.94694 -0.00001 0.00012 0.00001 0.00013 1.94707 A29 2.07553 0.00002 0.00034 0.00017 0.00052 2.07604 A30 2.10598 0.00000 0.00024 -0.00003 0.00021 2.10620 A31 2.10000 0.00000 0.00041 -0.00015 0.00026 2.10026 A32 2.08526 0.00001 -0.00025 0.00015 -0.00010 2.08516 A33 2.09782 -0.00001 -0.00016 0.00000 -0.00016 2.09766 A34 2.11034 -0.00008 0.00013 -0.00029 -0.00016 2.11018 A35 2.07398 0.00004 0.00024 0.00003 0.00027 2.07425 A36 2.08149 0.00004 -0.00044 0.00026 -0.00018 2.08131 A37 2.01673 -0.00002 -0.00001 0.00008 0.00007 2.01680 A38 2.06525 0.00004 -0.00011 0.00014 0.00003 2.06528 A39 2.18169 -0.00002 0.00010 -0.00025 -0.00015 2.18154 A40 2.15457 -0.00003 0.00003 -0.00017 -0.00014 2.15443 A41 2.06127 -0.00003 -0.00040 0.00010 -0.00031 2.06097 A42 2.12946 0.00001 0.00019 -0.00016 0.00003 2.12949 A43 2.08369 0.00002 0.00028 0.00008 0.00036 2.08404 A44 2.18378 0.00002 0.00002 0.00004 0.00006 2.18384 A45 2.03266 -0.00005 -0.00035 0.00003 -0.00032 2.03234 A46 2.12862 0.00001 -0.00010 0.00015 0.00005 2.12867 A47 1.93586 -0.00004 0.00014 -0.00032 -0.00018 1.93568 A48 1.94916 0.00002 0.00015 -0.00003 0.00011 1.94928 A49 1.99278 0.00004 -0.00009 0.00013 0.00004 1.99282 A50 2.19249 0.00000 -0.00018 0.00008 -0.00010 2.19238 A51 2.09784 -0.00004 0.00027 -0.00020 0.00006 2.09790 A52 1.93182 0.00005 -0.00006 0.00016 0.00010 1.93192 A53 2.10122 -0.00006 0.00019 -0.00029 -0.00010 2.10112 A54 2.25013 0.00001 -0.00013 0.00014 0.00001 2.25014 A55 1.99688 -0.00002 0.00011 -0.00012 -0.00001 1.99687 A56 2.07865 -0.00001 0.00005 -0.00005 0.00001 2.07866 A57 2.20763 0.00003 -0.00016 0.00017 0.00000 2.20764 A58 2.11619 0.00002 -0.00019 0.00016 -0.00003 2.11616 A59 2.08747 -0.00000 0.00007 -0.00005 0.00003 2.08750 A60 2.07952 -0.00002 0.00011 -0.00011 0.00000 2.07952 A61 2.10642 0.00001 -0.00007 0.00006 -0.00001 2.10641 A62 2.10078 0.00001 0.00015 -0.00005 0.00010 2.10088 A63 2.07595 -0.00002 -0.00007 -0.00002 -0.00009 2.07586 A64 2.08706 -0.00001 -0.00015 0.00007 -0.00008 2.08698 A65 2.10238 -0.00000 -0.00008 0.00001 -0.00007 2.10232 A66 2.09373 0.00001 0.00023 -0.00008 0.00014 2.09388 A67 2.10011 0.00000 0.00030 -0.00015 0.00015 2.10026 A68 2.09085 -0.00001 -0.00017 0.00010 -0.00007 2.09078 A69 2.09223 0.00000 -0.00013 0.00005 -0.00008 2.09214 A70 2.08736 -0.00001 -0.00020 0.00006 -0.00013 2.08723 A71 2.09323 0.00001 0.00020 -0.00006 0.00014 2.09337 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 2.07833 -0.00000 0.00012 -0.00006 0.00006 2.07840 A75 2.09897 -0.00002 -0.00012 -0.00001 -0.00013 2.09884 A76 3.14098 0.00006 0.00029 0.00013 0.00042 3.14140 A77 3.14134 0.00001 -0.00014 0.00071 0.00057 3.14191 D1 0.00877 -0.00001 0.00011 -0.00024 -0.00013 0.00865 D2 3.13719 -0.00000 -0.00018 0.00013 -0.00005 3.13714 D3 -0.00994 0.00001 -0.00008 0.00024 0.00015 -0.00978 D4 3.12747 0.00000 0.00002 0.00011 0.00013 3.12759 D5 -0.90138 0.00002 0.00015 0.00028 0.00043 -0.90095 D6 1.64121 0.00004 0.00021 0.00042 0.00063 1.64184 D7 2.86181 0.00000 -0.00006 0.00029 0.00023 2.86204 D8 -0.00679 0.00001 0.00000 0.00017 0.00017 -0.00662 D9 3.13466 -0.00000 -0.00010 0.00000 -0.00010 3.13456 D10 0.00532 -0.00001 -0.00004 -0.00001 -0.00005 0.00528 D11 -3.13097 -0.00001 -0.00074 0.00031 -0.00043 -3.13140 D12 -0.00167 0.00001 -0.00005 0.00023 0.00017 -0.00150 D13 3.13539 -0.00000 0.00076 -0.00056 0.00019 3.13558 D14 0.00534 -0.00001 0.00003 -0.00025 -0.00022 0.00512 D15 -3.13612 0.00000 0.00013 -0.00008 0.00005 -3.13607 D16 -0.00246 -0.00000 0.00006 -0.00014 -0.00008 -0.00255 D17 3.13410 0.00000 0.00073 -0.00044 0.00029 3.13438 D18 -3.13892 0.00001 -0.00085 0.00075 -0.00010 -3.13902 D19 -0.00236 0.00001 -0.00018 0.00045 0.00027 -0.00209 D20 -0.82328 -0.00001 -0.00154 0.00009 -0.00145 -0.82474 D21 -2.97581 -0.00001 -0.00213 0.00029 -0.00184 -2.97765 D22 1.23021 0.00001 -0.00227 0.00047 -0.00180 1.22841 D23 2.31271 -0.00003 -0.00055 -0.00089 -0.00143 2.31128 D24 0.16019 -0.00003 -0.00114 -0.00069 -0.00182 0.15836 D25 -1.91698 -0.00000 -0.00127 -0.00051 -0.00178 -1.91876 D26 -0.00497 0.00000 -0.00011 0.00017 0.00006 -0.00491 D27 -3.13417 0.00000 0.00018 -0.00018 -0.00001 -3.13418 D28 -0.00302 0.00000 0.00004 0.00002 0.00006 -0.00296 D29 -3.13766 0.00000 0.00001 0.00000 0.00001 -3.13764 D30 1.20699 0.00002 0.00060 0.00015 0.00075 1.20774 D31 -1.29331 -0.00001 0.00073 -0.00004 0.00069 -1.29262 D32 -2.59770 0.00003 0.00058 0.00015 0.00073 -2.59697 D33 -2.96786 0.00002 0.00117 -0.00004 0.00113 -2.96673 D34 0.81502 -0.00001 0.00130 -0.00023 0.00107 0.81608 D35 -0.48937 0.00002 0.00115 -0.00004 0.00111 -0.48826 D36 -0.86550 0.00001 0.00093 0.00005 0.00098 -0.86452 D37 2.91738 -0.00002 0.00107 -0.00014 0.00092 2.91830 D38 1.61298 0.00001 0.00092 0.00005 0.00097 1.61395 D39 -0.03796 -0.00004 -0.00072 -0.00036 -0.00109 -0.03904 D40 -2.56111 -0.00001 0.00042 -0.00015 0.00028 -2.56084 D41 2.45340 -0.00001 -0.00089 -0.00016 -0.00106 2.45234 D42 -0.06976 0.00001 0.00026 0.00005 0.00031 -0.06945 D43 0.07298 0.00001 0.00011 0.00022 0.00032 0.07330 D44 2.66856 -0.00000 -0.00025 0.00029 0.00004 2.66859 D45 -2.39764 -0.00000 0.00015 0.00018 0.00033 -2.39731 D46 0.19794 -0.00001 -0.00021 0.00025 0.00004 0.19798 D47 -2.87672 0.00002 0.00249 0.00022 0.00271 -2.87401 D48 0.28056 0.00002 0.00227 0.00000 0.00227 0.28283 D49 -0.28455 -0.00001 0.00125 0.00002 0.00127 -0.28328 D50 2.87273 -0.00001 0.00103 -0.00020 0.00083 2.87356 D51 2.29215 0.00001 0.00249 0.00026 0.00275 2.29490 D52 -0.83375 0.00000 0.00226 0.00004 0.00231 -0.83145 D53 0.07136 -0.00001 -0.00362 -0.00026 -0.00387 0.06748 D54 3.07393 -0.00001 -0.00312 -0.00010 -0.00322 3.07071 D55 -2.47839 -0.00000 -0.00242 -0.00001 -0.00243 -2.48082 D56 0.52418 -0.00000 -0.00192 0.00014 -0.00178 0.52240 D57 1.23928 -0.00003 -0.00372 -0.00033 -0.00405 1.23523 D58 -2.04133 -0.00003 -0.00322 -0.00018 -0.00340 -2.04473 D59 -0.20362 -0.00000 -0.00063 -0.00032 -0.00095 -0.20457 D60 -2.55626 0.00001 -0.00094 -0.00003 -0.00097 -2.55723 D61 2.32067 0.00001 0.00068 -0.00004 0.00065 2.32132 D62 -0.03197 0.00002 0.00038 0.00025 0.00063 -0.03134 D63 3.13435 0.00001 -0.00044 0.00016 -0.00028 3.13407 D64 -0.20877 0.00000 -0.00078 0.00011 -0.00067 -0.20944 D65 -0.02305 0.00001 -0.00022 0.00038 0.00017 -0.02288 D66 2.91702 0.00001 -0.00056 0.00034 -0.00022 2.91680 D67 -2.83237 -0.00001 0.00051 -0.00045 0.00006 -2.83231 D68 0.50946 0.00000 0.00060 -0.00028 0.00033 0.50979 D69 0.50653 0.00000 0.00086 -0.00036 0.00049 0.50702 D70 -2.43483 0.00002 0.00095 -0.00019 0.00076 -2.43407 D71 -0.27008 -0.00000 -0.00171 0.00059 -0.00112 -0.27120 D72 2.65611 -0.00001 -0.00184 0.00046 -0.00137 2.65474 D73 2.74217 0.00001 0.00271 -0.00026 0.00245 2.74462 D74 -0.25477 0.00001 0.00224 -0.00044 0.00180 -0.25297 D75 -0.11656 -0.00003 0.00050 -0.00025 0.00025 -0.11630 D76 3.01113 -0.00003 0.00019 0.00015 0.00034 3.01146 D77 1.20155 0.00003 0.00068 0.00007 0.00074 1.20229 D78 -1.95395 0.00003 0.00036 0.00046 0.00082 -1.95313 D79 -2.73425 -0.00000 0.00098 -0.00034 0.00065 -2.73360 D80 0.39344 0.00000 0.00067 0.00006 0.00073 0.39416 D81 0.00957 -0.00001 0.00005 -0.00020 -0.00015 0.00942 D82 -3.13959 -0.00001 0.00008 -0.00018 -0.00010 -3.13969 D83 -3.12738 -0.00000 -0.00007 -0.00006 -0.00012 -3.12750 D84 0.00665 -0.00000 -0.00003 -0.00004 -0.00007 0.00658 D85 -3.02010 -0.00001 -0.00067 -0.00028 -0.00096 -3.02106 D86 0.12242 -0.00001 -0.00074 -0.00025 -0.00099 0.12143 D87 0.12937 -0.00001 -0.00071 -0.00030 -0.00101 0.12836 D88 -3.01129 -0.00001 -0.00077 -0.00027 -0.00104 -3.01233 D89 -3.13355 -0.00000 -0.00005 -0.00000 -0.00006 -3.13360 D90 0.01659 -0.00000 -0.00017 0.00004 -0.00013 0.01645 D91 0.00712 -0.00000 0.00001 -0.00004 -0.00002 0.00710 D92 -3.12593 -0.00000 -0.00011 0.00001 -0.00010 -3.12603 D93 3.13509 0.00000 0.00007 -0.00001 0.00006 3.13514 D94 -0.00518 0.00000 0.00006 0.00001 0.00007 -0.00511 D95 -0.00559 0.00000 0.00000 0.00002 0.00002 -0.00557 D96 3.13733 0.00000 -0.00001 0.00004 0.00003 3.13737 D97 -0.00367 0.00000 -0.00001 0.00002 0.00001 -0.00366 D98 -3.14105 -0.00000 -0.00005 0.00002 -0.00003 -3.14108 D99 3.12950 -0.00000 0.00011 -0.00002 0.00008 3.12959 D100 -0.00788 -0.00000 0.00007 -0.00002 0.00005 -0.00783 D101 -0.00138 0.00000 -0.00000 0.00001 0.00001 -0.00137 D102 -3.14067 -0.00000 0.00003 -0.00005 -0.00002 -3.14068 D103 3.13602 0.00000 0.00004 0.00001 0.00004 3.13607 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 0.00001 -0.00001 0.00001 -3.14006 D107 -3.14102 0.00000 -0.00002 0.00004 0.00002 -3.14100 D108 -0.00079 0.00000 -0.00002 0.00005 0.00003 -0.00076 D109 0.00065 0.00000 -0.00002 0.00001 -0.00001 0.00064 D110 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D111 -3.13958 -0.00000 -0.00001 -0.00001 -0.00002 -3.13960 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.010118 0.000006 NO RMS Displacement 0.001513 0.000004 NO Predicted change in Energy=-7.204091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629276 5.307101 7.290081 2 9 0 -1.111264 7.940386 3.841227 3 9 0 3.895471 9.616973 3.879678 4 8 0 3.107446 5.624237 4.901847 5 1 0 3.248164 5.388254 3.963342 6 7 0 5.268006 7.447482 0.953073 7 7 0 4.345608 6.051071 2.458143 8 7 0 4.952494 7.082437 3.084002 9 7 0 2.052078 7.542901 8.478614 10 7 0 -0.386764 9.406806 15.450233 11 6 0 4.558323 6.315718 1.181735 12 6 0 5.494130 7.904140 2.173096 13 6 0 4.938066 7.167412 4.536421 14 6 0 3.536314 6.925427 5.062382 15 6 0 2.420992 8.007395 4.924997 16 6 0 1.062907 7.517398 4.591598 17 6 0 0.119437 8.373026 4.154498 18 6 0 0.354010 9.803412 4.260390 19 6 0 1.643185 10.185925 4.205628 20 6 0 2.665653 9.346285 4.364520 21 6 0 3.072772 7.577268 6.295589 22 6 0 2.289323 6.919620 7.362163 23 6 0 0.993802 5.528337 8.866561 24 6 0 1.317752 6.767009 9.348916 25 6 0 0.951298 7.318434 10.667106 26 6 0 0.331619 6.523589 11.640833 27 6 0 -0.016172 7.056023 12.871914 28 6 0 0.259140 8.401387 13.145734 29 6 0 0.882793 9.204799 12.184953 30 6 0 1.224767 8.661712 10.955651 31 6 0 -0.098725 8.958435 14.422088 32 1 0 4.188340 5.670640 0.398074 33 1 0 6.027481 8.804217 2.442515 34 1 0 0.830071 6.467041 4.715707 35 1 0 -0.474269 10.441768 4.562804 36 1 0 3.702449 8.368442 6.690232 37 1 0 0.421646 4.744012 9.340030 38 1 0 0.123803 5.477572 11.443888 39 1 0 -0.494957 6.437578 13.622554 40 1 0 1.094251 10.245343 12.404284 41 1 0 1.707438 9.274193 10.203571 42 1 0 5.326933 8.141241 4.823052 43 1 0 5.579910 6.383554 4.947272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132187 0.000000 3 F 5.944870 5.280134 0.000000 4 O 2.826522 4.928182 4.196159 0.000000 5 H 3.700618 5.053009 4.278793 0.977895 0.000000 6 N 7.614411 7.019934 3.893014 4.856444 4.169161 7 N 5.592814 5.938003 3.865105 2.772529 1.977203 8 N 5.646830 6.170788 2.859068 2.972391 2.558952 9 N 2.567134 5.627618 5.371228 4.193845 5.144007 10 N 9.352010 11.723664 12.339346 11.738219 12.700792 11 C 6.848979 6.469672 4.314690 4.052459 3.211549 12 C 6.918471 6.812870 2.898608 4.282557 3.818249 13 C 4.689509 6.138011 2.742018 2.422002 2.519840 14 C 3.349390 4.911348 2.961790 1.379418 1.911496 15 C 3.675871 3.695385 2.420232 2.480161 2.910136 16 C 3.533836 2.338588 3.597008 2.803650 3.115013 17 C 4.638038 1.341619 3.985142 4.128265 4.328318 18 C 5.569753 2.406987 3.566742 5.045630 5.287531 19 C 5.772085 3.572425 2.345792 4.841258 5.064810 20 C 5.093918 4.063925 1.349369 3.786495 4.020731 21 C 2.868162 4.864351 3.267087 2.399594 3.203423 22 C 1.743869 5.000295 4.688617 2.898362 3.849213 23 C 1.714078 5.958461 7.071466 4.493957 5.398456 24 C 2.543065 6.132827 6.684273 4.928018 5.884884 25 C 3.988661 7.157765 7.747298 6.384160 7.344497 26 C 4.700299 8.057486 9.083259 7.343568 8.290904 27 C 6.076437 9.139728 10.135074 8.679227 9.633275 28 C 6.763177 9.416176 10.027978 9.153529 10.115807 29 C 6.301512 8.671376 8.844417 8.415054 9.367810 30 C 4.985324 7.522791 7.623292 7.029885 7.981356 31 C 8.196570 10.677841 11.292905 10.584489 11.547001 32 H 7.360756 6.715122 5.270757 4.631895 3.697947 33 H 7.421113 7.325590 2.696567 4.968620 4.659004 34 H 2.934552 2.589254 4.474113 2.435448 2.752637 35 H 6.182860 2.680177 4.499064 6.012673 6.305067 36 H 3.745621 5.609981 3.081445 3.329116 4.064951 37 H 2.444940 6.542434 8.101151 5.261729 6.108439 38 H 4.421496 8.086489 9.411557 7.191797 8.107292 39 H 6.774257 9.915272 11.149352 9.470458 10.412128 40 H 7.129345 9.138001 8.995032 9.038481 9.973974 41 H 4.922638 7.085446 6.700494 6.587146 7.510980 42 H 5.271741 6.515728 2.262040 3.356731 3.555182 43 H 4.717522 6.958367 3.798959 2.586832 2.719518 6 7 8 9 10 6 N 0.000000 7 N 2.250782 0.000000 8 N 2.184872 1.350453 0.000000 9 N 8.184441 6.613010 6.142172 0.000000 10 N 15.683846 14.228517 13.668724 7.617451 0.000000 11 C 1.355296 1.320797 2.088504 7.812278 15.414238 12 C 1.322167 2.198686 1.341013 7.192898 14.598811 13 C 3.609388 2.432378 1.454974 4.900083 12.348279 14 C 4.489735 2.863828 2.438074 3.775563 11.377839 15 C 4.918859 3.690084 3.263942 3.602783 10.982824 16 C 5.561170 4.180654 4.194154 4.010985 11.116715 17 C 6.132986 5.111713 5.115664 4.808554 11.354231 18 C 6.374646 5.767236 5.471166 5.078067 11.221347 19 C 5.587263 5.239638 4.673458 5.040950 11.452897 20 C 4.692085 4.161124 3.463290 4.533701 11.498432 21 C 5.777402 4.321502 3.753998 2.410103 9.956058 22 C 7.087145 5.388144 5.041989 1.300472 8.874931 23 C 9.196479 7.250908 7.178054 2.308445 7.764871 24 C 9.303641 7.560637 7.249827 1.377922 6.862942 25 C 10.630760 8.972994 8.577222 2.460000 5.387950 26 C 11.808883 10.032805 9.740850 3.741471 4.831205 27 C 13.043563 11.334975 10.976865 4.880142 3.508739 28 C 13.215886 11.681087 11.180593 5.072833 2.595915 29 C 12.184965 10.795735 10.192850 4.226828 3.509222 30 C 10.856966 9.421398 8.851718 2.841108 4.832542 31 C 14.577351 13.089722 12.553341 6.477235 1.158052 32 H 2.151946 2.100797 3.129108 8.565286 16.169663 33 H 2.153130 3.226259 2.128762 7.336841 14.515728 34 H 5.900334 4.198645 4.476108 4.100031 11.196114 35 H 7.414150 6.851206 6.551467 5.488118 10.936861 36 H 6.017818 4.867693 4.027570 2.569738 9.723038 37 H 10.056689 8.029087 8.070607 3.351734 7.728503 38 H 11.849075 9.944654 9.786703 4.095934 5.634746 39 H 13.955192 12.174749 11.880726 5.845446 3.488328 40 H 12.505139 11.273374 10.571550 4.861225 3.489176 41 H 10.079000 8.794323 8.125420 2.468122 5.650728 42 H 3.932113 3.305239 2.070161 4.944272 12.131981 43 H 4.145220 2.798179 2.086591 5.124457 12.452046 11 12 13 14 15 11 C 0.000000 12 C 2.093231 0.000000 13 C 3.481883 2.537179 0.000000 14 C 4.059023 3.624761 1.516609 0.000000 15 C 4.630547 4.126476 2.681833 1.559960 0.000000 16 C 5.028831 5.063049 3.891323 2.586467 1.481771 17 C 5.724818 5.747446 4.981823 3.820320 2.454487 18 C 6.270437 5.863861 5.295117 4.364980 2.817764 19 C 5.711432 4.916046 4.480746 3.866369 2.422492 20 C 4.785045 3.857772 3.152919 2.665636 1.471945 21 C 5.472648 4.792157 2.596532 1.469887 1.577451 22 C 6.611411 6.177903 3.880987 2.616107 2.672147 23 C 8.507781 8.408321 6.082261 4.784141 4.870167 24 C 8.798171 8.380191 6.035488 4.829233 4.725120 25 C 10.197467 9.650315 7.314536 6.184634 5.967117 26 C 11.282774 10.871775 8.491557 7.328545 7.188158 27 C 12.575148 12.064304 9.697285 8.580560 8.366502 28 C 12.882945 12.167627 9.875997 8.846407 8.509368 29 C 11.955213 11.099253 8.893606 7.935221 7.517099 30 C 10.589888 9.794623 7.564922 6.564188 6.182869 31 C 14.282122 13.506642 11.238481 10.244547 9.871585 32 H 1.080342 3.137566 4.464116 4.873951 5.392308 33 H 3.152874 1.080364 2.872350 4.074244 4.450214 34 H 5.139233 5.503051 4.171126 2.766596 2.224303 35 H 7.333682 6.911732 6.325779 5.357146 3.799986 36 H 5.940517 4.881620 2.758283 2.181695 2.211005 37 H 9.281171 9.331744 7.024641 5.723460 5.842907 38 H 11.210676 10.985273 8.587537 7.380050 7.360233 39 H 13.428495 13.004232 10.611702 9.474476 9.306695 40 H 12.384965 11.380570 9.281802 8.419563 7.918863 41 H 9.913307 8.983575 6.855077 5.940818 5.475151 42 H 4.145177 2.665791 1.087069 2.177568 2.910809 43 H 3.902244 3.164742 1.093250 2.117348 3.551918 16 17 18 19 20 16 C 0.000000 17 C 1.346585 0.000000 18 C 2.416215 1.453355 0.000000 19 C 2.758030 2.368760 1.345841 0.000000 20 C 2.442374 2.733964 2.358708 1.332547 0.000000 21 C 2.635665 3.733590 4.060717 3.635484 2.650320 22 C 3.088279 4.136413 4.656467 4.588023 3.875073 23 C 4.715553 5.573177 6.316835 6.621111 6.135160 24 C 4.822873 5.567516 6.003469 6.184521 5.771803 25 C 6.079789 6.649678 6.897672 7.102951 6.839136 26 C 7.156406 7.714315 8.076428 8.391376 8.146169 27 C 8.363068 8.817382 9.046741 9.362385 9.209410 28 C 8.637170 8.992366 8.995777 9.220935 9.153898 29 C 7.780668 8.109424 7.964712 8.075297 8.022330 30 C 6.468139 6.896432 6.847497 6.932612 6.781431 31 C 10.003225 10.286579 10.206815 10.436333 10.437763 32 H 5.546576 6.161947 6.833695 6.431414 5.617975 33 H 5.560706 6.166181 6.040806 4.923387 3.910221 34 H 1.082989 2.110150 3.400782 3.840759 3.432600 35 H 3.303889 2.190638 1.088576 2.162554 3.331443 36 H 3.477891 4.389527 4.378963 3.703656 2.727648 37 H 5.536288 6.336467 7.169717 7.580808 7.139481 38 H 7.210873 7.843398 8.388595 8.767526 8.458452 39 H 9.227736 9.683363 9.984973 10.358583 10.205941 40 H 8.275308 8.515562 8.189400 8.217227 8.241081 41 H 5.915741 6.318634 6.118271 6.067183 5.917592 42 H 4.315631 5.255350 5.273459 4.258162 2.957160 43 H 4.670698 5.865429 6.283094 5.523211 4.196459 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889747 2.424305 0.000000 24 C 3.613782 2.216851 1.368180 0.000000 25 C 4.865985 3.587759 2.539334 1.475122 0.000000 26 C 6.098836 4.721913 3.020861 2.506910 1.401401 27 C 7.284320 5.974217 4.404171 3.778147 2.421990 28 C 7.451187 6.306105 5.206291 4.267046 2.792036 29 C 6.490721 5.519027 4.953828 3.764985 2.422173 30 C 5.129066 4.132955 3.773020 2.485990 1.400871 31 C 8.832101 7.726712 6.619899 5.704895 4.229898 32 H 6.297652 7.325624 9.052105 9.463608 10.892507 33 H 5.008182 6.459757 8.794184 8.604077 9.778501 34 H 2.959450 3.055811 4.258822 4.668452 6.013212 35 H 4.877439 5.280093 6.694727 6.294607 7.003568 36 H 1.085445 2.132487 4.487691 3.914073 4.948422 37 H 4.931980 3.483310 1.080139 2.212600 2.944369 38 H 6.293658 4.840399 2.720679 2.734423 2.162617 39 H 8.228730 6.868557 5.065826 4.653861 3.406205 40 H 6.953368 6.157240 5.897094 4.635088 3.406614 41 H 4.473926 3.735800 4.040831 2.677362 2.147465 42 H 2.750940 4.143249 6.477133 6.200443 7.346847 43 H 3.086852 4.116677 6.092997 6.139015 7.417180 26 27 28 29 30 26 C 0.000000 27 C 1.385642 0.000000 28 C 2.407510 1.400278 0.000000 29 C 2.790833 2.428434 1.399112 0.000000 30 C 2.416352 2.791098 2.407627 1.386748 0.000000 31 C 3.721431 2.455407 1.437863 2.455371 3.722346 32 H 11.916437 13.236083 13.616110 12.741564 11.366254 33 H 11.056815 12.180077 12.165316 11.024671 9.775472 34 H 6.943273 8.221116 8.667931 7.955359 6.626407 35 H 8.130196 8.984121 8.852556 7.840209 6.850097 36 H 6.266931 7.332378 7.316486 6.232327 4.941529 37 H 2.910102 4.243970 5.280737 5.310825 4.313190 38 H 1.084494 2.133157 3.385748 3.875237 3.404298 39 H 2.148916 1.084052 2.156981 3.409165 3.875125 40 H 3.875038 3.409322 2.155767 1.084229 2.150223 41 H 3.394765 3.874424 3.393476 2.147260 1.083388 42 H 8.605353 9.721659 9.747678 8.664820 7.396447 43 H 8.506934 9.724623 9.979831 9.077794 7.762596 31 32 33 34 35 31 C 0.000000 32 H 15.028690 0.000000 33 H 13.456015 4.169111 0.000000 34 H 10.063973 5.527584 6.135378 0.000000 35 H 9.977315 7.864386 7.032066 4.186065 0.000000 36 H 8.635891 6.863344 4.861972 3.970470 5.125389 37 H 6.622647 9.747061 9.771712 4.951768 7.489258 38 H 4.586459 11.771481 11.266974 6.837126 8.505896 39 H 2.674130 14.050208 13.158132 9.004915 9.905203 40 H 2.674109 13.215536 11.209391 8.570857 7.999229 41 H 4.599762 10.737237 8.894810 6.226278 6.159654 42 H 11.056539 5.194295 2.568513 4.799609 6.246127 43 H 11.342357 4.810397 3.511942 4.756213 7.298630 36 37 38 39 40 36 H 0.000000 37 H 5.560718 0.000000 38 H 6.615216 2.247897 0.000000 39 H 8.330878 4.695566 2.459890 0.000000 40 H 6.555596 6.332984 4.959412 4.302190 0.000000 41 H 4.140532 4.787641 4.296583 4.958465 2.482391 42 H 2.485343 7.483722 8.831940 10.687755 8.934088 43 H 3.240764 6.970804 8.532053 10.590914 9.520587 41 42 43 41 H 0.000000 42 H 6.582880 0.000000 43 H 7.140065 1.780138 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277458 0.0637795 0.0618679 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3109246541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001347 -0.000393 0.000202 Rot= 1.000000 0.000005 0.000008 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 2351. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 920 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1793 1302. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373927 A.U. after 8 cycles NFock= 8 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 0.000004163 0.000007962 -0.000015165 2 9 -0.000108868 -0.000063584 -0.000011170 3 9 -0.000071545 -0.000002525 0.000026659 4 8 -0.000001856 0.000110411 0.000022180 5 1 0.000023413 -0.000030512 -0.000024110 6 7 0.000000621 0.000000044 -0.000124655 7 7 0.000009759 0.000016851 0.000081331 8 7 0.000028230 -0.000095365 -0.000095084 9 7 -0.000036294 -0.000020856 0.000047737 10 7 0.000003728 -0.000008898 -0.000049694 11 6 0.000033813 0.000087006 0.000065159 12 6 -0.000062345 -0.000044850 0.000117750 13 6 -0.000133311 0.000023358 0.000012031 14 6 0.000147550 -0.000130002 -0.000057261 15 6 -0.000102700 0.000102043 0.000084273 16 6 -0.000038381 -0.000032390 -0.000020158 17 6 0.000194557 0.000130701 0.000039104 18 6 -0.000049631 -0.000093582 -0.000032163 19 6 -0.000016937 0.000071598 0.000010616 20 6 0.000107039 -0.000024974 -0.000032787 21 6 -0.000055355 -0.000024012 -0.000000276 22 6 -0.000003858 -0.000078645 0.000005193 23 6 0.000022726 0.000060620 0.000006025 24 6 0.000029442 0.000036876 -0.000027682 25 6 0.000013817 0.000060929 0.000019086 26 6 0.000025380 0.000036371 -0.000052181 27 6 0.000009582 0.000074324 0.000027400 28 6 0.000006700 -0.000043961 -0.000073337 29 6 -0.000037416 -0.000007016 0.000082654 30 6 -0.000007992 -0.000146301 -0.000063018 31 6 -0.000012691 0.000020509 0.000126751 32 1 0.000006115 0.000011622 -0.000017733 33 1 0.000008369 0.000013814 -0.000017784 34 1 -0.000012086 -0.000000994 -0.000008180 35 1 0.000023513 0.000021398 -0.000000775 36 1 0.000005295 0.000030321 -0.000008981 37 1 0.000003053 -0.000022700 -0.000022248 38 1 -0.000003593 -0.000015636 -0.000004271 39 1 -0.000000872 0.000000232 0.000003508 40 1 -0.000000890 -0.000008512 0.000002228 41 1 0.000009586 0.000009206 -0.000015363 42 1 0.000004264 0.000000707 -0.000006600 43 1 0.000035907 -0.000031586 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194557 RMS 0.000055273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123858 RMS 0.000026765 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= -8.31D-07 DEPred=-7.20D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.21D-02 DXMaxT set to 3.30D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00505 0.01047 0.01099 0.01128 Eigenvalues --- 0.01443 0.01495 0.01671 0.01690 0.01785 Eigenvalues --- 0.01793 0.01824 0.01867 0.01914 0.02046 Eigenvalues --- 0.02091 0.02104 0.02118 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02326 0.02377 0.02393 0.02462 0.02516 Eigenvalues --- 0.02521 0.02553 0.02709 0.02920 0.03230 Eigenvalues --- 0.03499 0.04706 0.05722 0.05798 0.06752 Eigenvalues --- 0.08159 0.09151 0.09176 0.11316 0.12771 Eigenvalues --- 0.13677 0.15533 0.15805 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16180 Eigenvalues --- 0.16419 0.17748 0.18024 0.20383 0.20977 Eigenvalues --- 0.21974 0.22461 0.22951 0.23250 0.23328 Eigenvalues --- 0.23833 0.23994 0.24358 0.24522 0.24668 Eigenvalues --- 0.24997 0.25071 0.25213 0.25963 0.26671 Eigenvalues --- 0.29501 0.30154 0.30669 0.31486 0.32139 Eigenvalues --- 0.33268 0.33410 0.34267 0.34577 0.34973 Eigenvalues --- 0.35061 0.35140 0.35231 0.35302 0.35411 Eigenvalues --- 0.35435 0.35456 0.35529 0.35609 0.35709 Eigenvalues --- 0.35925 0.35956 0.36445 0.40081 0.41893 Eigenvalues --- 0.42491 0.43068 0.43701 0.45730 0.46440 Eigenvalues --- 0.46936 0.47654 0.48195 0.48918 0.49480 Eigenvalues --- 0.50496 0.51448 0.52133 0.52970 0.54447 Eigenvalues --- 0.55013 0.56773 0.58457 0.60266 0.61718 Eigenvalues --- 0.62914 0.64983 1.30601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.94220293D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33162 0.52290 -0.91883 -0.10997 0.06394 RFO-DIIS coefs: 0.22157 -0.01456 -0.03435 -0.05718 -0.00514 Iteration 1 RMS(Cart)= 0.00178789 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29543 -0.00004 0.00013 -0.00020 -0.00007 3.29537 R2 3.23914 0.00001 -0.00009 0.00007 -0.00003 3.23911 R3 2.53529 0.00012 0.00014 0.00010 0.00024 2.53554 R4 2.54994 -0.00008 -0.00012 -0.00001 -0.00014 2.54980 R5 1.84795 0.00003 -0.00035 0.00024 -0.00011 1.84785 R6 2.60672 -0.00008 0.00005 -0.00018 -0.00013 2.60659 R7 2.56114 -0.00003 0.00018 -0.00011 0.00006 2.56120 R8 2.49853 0.00003 0.00021 -0.00007 0.00013 2.49867 R9 2.55199 -0.00009 -0.00017 -0.00001 -0.00018 2.55181 R10 2.49594 0.00003 -0.00005 0.00005 0.00001 2.49595 R11 2.53415 -0.00004 -0.00017 0.00003 -0.00014 2.53401 R12 2.74950 -0.00001 0.00005 -0.00005 -0.00000 2.74950 R13 2.45754 0.00001 0.00005 -0.00003 0.00002 2.45756 R14 2.60389 -0.00008 -0.00007 -0.00000 -0.00008 2.60382 R15 2.18840 -0.00005 0.00005 -0.00006 -0.00001 2.18839 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 -0.00011 -0.00008 -0.00019 2.86579 R19 2.05426 0.00000 -0.00006 0.00001 -0.00005 2.05422 R20 2.06594 0.00004 0.00001 0.00007 0.00008 2.06602 R21 2.94790 0.00008 0.00063 0.00019 0.00082 2.94872 R22 2.77768 0.00003 -0.00007 0.00001 -0.00007 2.77762 R23 2.80014 0.00000 -0.00026 0.00003 -0.00024 2.79991 R24 2.78157 0.00002 0.00001 -0.00002 -0.00001 2.78156 R25 2.98095 0.00000 -0.00029 0.00002 -0.00027 2.98068 R26 2.54468 -0.00003 -0.00003 0.00002 -0.00001 2.54467 R27 2.04655 0.00000 0.00000 0.00001 0.00001 2.04657 R28 2.74644 -0.00005 -0.00012 -0.00018 -0.00031 2.74614 R29 2.54327 0.00001 0.00019 0.00002 0.00021 2.54348 R30 2.05711 -0.00001 -0.00004 0.00003 -0.00001 2.05710 R31 2.51815 0.00004 0.00008 0.00009 0.00016 2.51831 R32 2.79262 -0.00001 0.00003 -0.00002 0.00001 2.79263 R33 2.05119 0.00002 0.00001 0.00003 0.00005 2.05124 R34 2.58549 -0.00000 0.00002 -0.00003 -0.00002 2.58547 R35 2.04117 0.00000 -0.00005 0.00006 0.00001 2.04117 R36 2.78758 0.00000 0.00002 -0.00001 0.00001 2.78759 R37 2.64826 -0.00003 0.00000 -0.00004 -0.00004 2.64822 R38 2.64726 -0.00010 -0.00015 -0.00002 -0.00017 2.64709 R39 2.61848 0.00005 0.00017 -0.00008 0.00010 2.61858 R40 2.04940 0.00001 -0.00007 0.00008 0.00001 2.04941 R41 2.64614 -0.00006 -0.00012 0.00001 -0.00011 2.64604 R42 2.04856 0.00000 -0.00006 0.00004 -0.00002 2.04855 R43 2.64394 -0.00004 -0.00002 -0.00004 -0.00006 2.64388 R44 2.71717 0.00008 0.00005 0.00009 0.00014 2.71731 R45 2.62057 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 2.04734 A1 1.55375 -0.00004 -0.00022 0.00016 -0.00006 1.55369 A2 1.86982 0.00003 0.00017 0.00001 0.00018 1.86999 A3 1.79496 -0.00008 -0.00038 0.00006 -0.00032 1.79464 A4 1.79514 -0.00004 -0.00007 -0.00015 -0.00022 1.79492 A5 1.91206 0.00003 0.00004 0.00013 0.00017 1.91223 A6 2.09760 0.00002 -0.00001 -0.00000 -0.00002 2.09759 A7 2.27351 -0.00006 -0.00003 -0.00013 -0.00016 2.27335 A8 1.94935 0.00001 -0.00010 0.00011 0.00001 1.94936 A9 1.99841 0.00006 0.00021 0.00007 0.00029 1.99870 A10 2.15984 -0.00005 -0.00014 -0.00011 -0.00024 2.15960 A11 2.12493 -0.00001 -0.00007 0.00003 -0.00004 2.12489 A12 1.92418 0.00003 0.00019 -0.00011 0.00008 1.92426 A13 2.21717 -0.00004 0.00002 -0.00013 -0.00011 2.21706 A14 2.14182 0.00001 -0.00021 0.00024 0.00003 2.14185 A15 1.92414 0.00002 0.00008 -0.00003 0.00005 1.92420 A16 1.88808 -0.00002 0.00013 -0.00016 -0.00003 1.88805 A17 1.90440 -0.00002 -0.00013 0.00002 -0.00011 1.90429 A18 1.96289 -0.00001 0.00007 0.00004 0.00012 1.96301 A19 1.87329 0.00001 -0.00012 0.00012 0.00000 1.87329 A20 1.91049 0.00000 -0.00004 0.00000 -0.00004 1.91045 A21 1.97959 -0.00001 -0.00015 0.00007 -0.00008 1.97951 A22 2.00613 0.00001 0.00004 -0.00020 -0.00017 2.00597 A23 2.00194 0.00001 -0.00008 0.00005 -0.00002 2.00191 A24 2.11719 0.00000 0.00016 0.00004 0.00020 2.11739 A25 2.10793 0.00001 0.00027 0.00003 0.00030 2.10823 A26 2.03280 0.00001 -0.00029 -0.00018 -0.00047 2.03234 A27 2.14788 -0.00001 -0.00046 0.00008 -0.00038 2.14751 A28 1.94707 -0.00000 0.00011 0.00007 0.00019 1.94726 A29 2.07604 0.00001 0.00048 -0.00001 0.00046 2.07651 A30 2.10620 -0.00000 0.00013 0.00001 0.00014 2.10634 A31 2.10026 -0.00002 0.00015 -0.00010 0.00004 2.10030 A32 2.08516 0.00002 -0.00002 0.00010 0.00009 2.08525 A33 2.09766 -0.00000 -0.00012 -0.00000 -0.00012 2.09754 A34 2.11018 -0.00006 -0.00028 -0.00004 -0.00032 2.10986 A35 2.07425 0.00001 0.00023 -0.00008 0.00014 2.07439 A36 2.08131 0.00005 -0.00004 0.00016 0.00012 2.08143 A37 2.01680 0.00001 0.00016 0.00012 0.00028 2.01708 A38 2.06528 0.00003 0.00002 0.00005 0.00007 2.06535 A39 2.18154 -0.00003 -0.00024 -0.00013 -0.00036 2.18118 A40 2.15443 -0.00003 -0.00035 -0.00005 -0.00040 2.15403 A41 2.06097 0.00001 -0.00024 0.00007 -0.00017 2.06079 A42 2.12949 -0.00002 -0.00010 -0.00007 -0.00018 2.12931 A43 2.08404 0.00001 0.00044 -0.00000 0.00044 2.08448 A44 2.18384 0.00001 0.00011 0.00004 0.00015 2.18398 A45 2.03234 -0.00002 -0.00020 -0.00006 -0.00026 2.03207 A46 2.12867 0.00001 0.00008 -0.00002 0.00005 2.12872 A47 1.93568 -0.00002 -0.00034 -0.00001 -0.00035 1.93534 A48 1.94928 0.00000 0.00006 0.00000 0.00006 1.94934 A49 1.99282 0.00002 0.00017 -0.00013 0.00004 1.99286 A50 2.19238 0.00003 -0.00005 0.00010 0.00005 2.19243 A51 2.09790 -0.00005 -0.00012 0.00003 -0.00009 2.09782 A52 1.93192 0.00003 0.00023 -0.00016 0.00008 1.93199 A53 2.10112 -0.00004 -0.00025 0.00002 -0.00023 2.10089 A54 2.25014 0.00002 0.00002 0.00014 0.00015 2.25029 A55 1.99687 -0.00002 -0.00008 0.00002 -0.00006 1.99681 A56 2.07866 -0.00001 -0.00002 -0.00000 -0.00002 2.07863 A57 2.20764 0.00003 0.00010 -0.00002 0.00009 2.20772 A58 2.11616 0.00003 0.00006 -0.00000 0.00006 2.11622 A59 2.08750 -0.00001 0.00000 -0.00001 -0.00001 2.08749 A60 2.07952 -0.00002 -0.00006 0.00001 -0.00005 2.07947 A61 2.10641 0.00001 0.00003 -0.00001 0.00002 2.10643 A62 2.10088 -0.00001 0.00006 -0.00002 0.00004 2.10093 A63 2.07586 -0.00001 -0.00009 0.00003 -0.00006 2.07580 A64 2.08698 0.00001 -0.00005 0.00005 0.00001 2.08699 A65 2.10232 -0.00000 -0.00003 -0.00001 -0.00005 2.10227 A66 2.09388 -0.00001 0.00008 -0.00004 0.00004 2.09392 A67 2.10026 -0.00003 0.00006 -0.00007 -0.00001 2.10025 A68 2.09078 0.00002 -0.00003 0.00006 0.00003 2.09082 A69 2.09214 0.00001 -0.00004 0.00001 -0.00003 2.09212 A70 2.08723 0.00001 -0.00009 0.00005 -0.00004 2.08719 A71 2.09337 -0.00001 0.00009 -0.00003 0.00006 2.09343 A72 2.10259 -0.00000 -0.00000 -0.00002 -0.00003 2.10256 A73 2.10595 0.00001 0.00010 -0.00003 0.00007 2.10602 A74 2.07840 -0.00001 0.00001 0.00003 0.00004 2.07843 A75 2.09884 -0.00000 -0.00010 0.00000 -0.00010 2.09873 A76 3.14140 0.00002 0.00070 -0.00034 0.00036 3.14176 A77 3.14191 -0.00003 -0.00018 -0.00023 -0.00041 3.14151 D1 0.00865 -0.00000 -0.00012 0.00010 -0.00001 0.00863 D2 3.13714 0.00000 0.00013 -0.00003 0.00010 3.13723 D3 -0.00978 -0.00000 0.00014 -0.00013 0.00001 -0.00978 D4 3.12759 0.00000 0.00005 0.00011 0.00015 3.12774 D5 -0.90095 0.00002 0.00021 0.00037 0.00057 -0.90037 D6 1.64184 0.00003 0.00034 0.00024 0.00058 1.64241 D7 2.86204 0.00001 0.00004 0.00015 0.00019 2.86222 D8 -0.00662 -0.00000 0.00001 -0.00015 -0.00014 -0.00676 D9 3.13456 0.00000 -0.00007 0.00005 -0.00002 3.13455 D10 0.00528 0.00000 0.00002 0.00014 0.00016 0.00543 D11 -3.13140 0.00001 -0.00021 0.00027 0.00006 -3.13134 D12 -0.00150 -0.00000 0.00005 -0.00000 0.00004 -0.00146 D13 3.13558 -0.00001 -0.00007 -0.00055 -0.00061 3.13496 D14 0.00512 0.00000 -0.00003 0.00010 0.00006 0.00519 D15 -3.13607 -0.00000 0.00005 -0.00010 -0.00006 -3.13613 D16 -0.00255 0.00000 -0.00004 -0.00009 -0.00013 -0.00268 D17 3.13438 -0.00000 0.00017 -0.00022 -0.00004 3.13434 D18 -3.13902 0.00001 0.00008 0.00053 0.00061 -3.13841 D19 -0.00209 0.00001 0.00030 0.00040 0.00070 -0.00140 D20 -0.82474 -0.00001 -0.00081 0.00015 -0.00065 -0.82539 D21 -2.97765 -0.00000 -0.00103 0.00022 -0.00081 -2.97847 D22 1.22841 0.00001 -0.00098 0.00029 -0.00069 1.22772 D23 2.31128 -0.00002 -0.00095 -0.00052 -0.00146 2.30982 D24 0.15836 -0.00002 -0.00117 -0.00045 -0.00162 0.15674 D25 -1.91876 -0.00000 -0.00112 -0.00038 -0.00149 -1.92025 D26 -0.00491 0.00000 0.00006 -0.00004 0.00002 -0.00489 D27 -3.13418 -0.00000 -0.00017 0.00008 -0.00009 -3.13427 D28 -0.00296 -0.00000 0.00005 -0.00006 -0.00001 -0.00297 D29 -3.13764 -0.00000 0.00008 -0.00009 -0.00001 -3.13765 D30 1.20774 0.00001 0.00079 -0.00011 0.00068 1.20843 D31 -1.29262 -0.00001 0.00071 0.00012 0.00083 -1.29179 D32 -2.59697 0.00002 0.00082 0.00014 0.00096 -2.59602 D33 -2.96673 -0.00000 0.00106 -0.00030 0.00076 -2.96597 D34 0.81608 -0.00001 0.00098 -0.00007 0.00091 0.81699 D35 -0.48826 0.00001 0.00109 -0.00005 0.00103 -0.48723 D36 -0.86452 0.00000 0.00097 -0.00019 0.00078 -0.86374 D37 2.91830 -0.00001 0.00089 0.00004 0.00093 2.91923 D38 1.61395 0.00002 0.00100 0.00006 0.00106 1.61501 D39 -0.03904 -0.00001 -0.00091 0.00006 -0.00085 -0.03990 D40 -2.56084 -0.00000 0.00017 0.00009 0.00027 -2.56057 D41 2.45234 -0.00000 -0.00089 -0.00008 -0.00097 2.45137 D42 -0.06945 0.00001 0.00020 -0.00005 0.00015 -0.06930 D43 0.07330 0.00002 0.00025 0.00027 0.00052 0.07382 D44 2.66859 0.00001 0.00019 0.00022 0.00041 2.66901 D45 -2.39731 0.00001 0.00025 0.00002 0.00026 -2.39705 D46 0.19798 0.00000 0.00018 -0.00003 0.00015 0.19813 D47 -2.87401 0.00001 0.00227 0.00012 0.00239 -2.87162 D48 0.28283 0.00001 0.00184 0.00020 0.00203 0.28486 D49 -0.28328 -0.00000 0.00113 0.00011 0.00123 -0.28205 D50 2.87356 -0.00001 0.00069 0.00019 0.00087 2.87444 D51 2.29490 0.00001 0.00235 0.00023 0.00258 2.29747 D52 -0.83145 0.00000 0.00191 0.00031 0.00222 -0.82923 D53 0.06748 -0.00000 -0.00327 -0.00007 -0.00335 0.06414 D54 3.07071 -0.00001 -0.00257 -0.00010 -0.00268 3.06803 D55 -2.48082 0.00000 -0.00212 0.00004 -0.00208 -2.48291 D56 0.52240 -0.00000 -0.00142 0.00001 -0.00141 0.52099 D57 1.23523 -0.00001 -0.00349 -0.00008 -0.00357 1.23166 D58 -2.04473 -0.00002 -0.00279 -0.00011 -0.00290 -2.04763 D59 -0.20457 -0.00002 -0.00092 -0.00032 -0.00124 -0.20581 D60 -2.55723 -0.00000 -0.00068 -0.00029 -0.00097 -2.55820 D61 2.32132 -0.00000 0.00042 -0.00016 0.00026 2.32157 D62 -0.03134 0.00001 0.00066 -0.00013 0.00053 -0.03081 D63 3.13407 0.00001 -0.00001 -0.00012 -0.00013 3.13393 D64 -0.20944 0.00000 -0.00056 0.00013 -0.00043 -0.20987 D65 -0.02288 0.00001 0.00043 -0.00020 0.00023 -0.02266 D66 2.91680 0.00001 -0.00011 0.00005 -0.00007 2.91673 D67 -2.83231 -0.00001 -0.00029 -0.00025 -0.00054 -2.83285 D68 0.50979 -0.00000 0.00003 -0.00045 -0.00042 0.50937 D69 0.50702 -0.00000 0.00030 -0.00050 -0.00020 0.50682 D70 -2.43407 0.00001 0.00062 -0.00069 -0.00007 -2.43415 D71 -0.27120 0.00001 -0.00068 0.00067 -0.00001 -0.27121 D72 2.65474 0.00001 -0.00098 0.00091 -0.00008 2.65466 D73 2.74462 -0.00000 0.00202 -0.00044 0.00158 2.74620 D74 -0.25297 -0.00000 0.00129 -0.00042 0.00088 -0.25209 D75 -0.11630 -0.00002 0.00043 -0.00025 0.00018 -0.11612 D76 3.01146 -0.00002 0.00069 -0.00039 0.00030 3.01176 D77 1.20229 0.00002 0.00096 -0.00015 0.00081 1.20310 D78 -1.95313 0.00002 0.00122 -0.00029 0.00093 -1.95220 D79 -2.73360 -0.00001 0.00056 -0.00019 0.00037 -2.73323 D80 0.39416 -0.00000 0.00082 -0.00033 0.00049 0.39465 D81 0.00942 0.00000 -0.00014 0.00014 0.00000 0.00942 D82 -3.13969 -0.00000 -0.00017 0.00017 -0.00000 -3.13969 D83 -3.12750 -0.00000 -0.00003 -0.00013 -0.00016 -3.12766 D84 0.00658 -0.00000 -0.00007 -0.00009 -0.00016 0.00642 D85 -3.02106 -0.00001 -0.00080 -0.00041 -0.00121 -3.02227 D86 0.12143 -0.00001 -0.00086 -0.00033 -0.00119 0.12025 D87 0.12836 -0.00001 -0.00077 -0.00045 -0.00121 0.12715 D88 -3.01233 -0.00001 -0.00083 -0.00036 -0.00119 -3.01352 D89 -3.13360 -0.00000 -0.00007 0.00003 -0.00004 -3.13364 D90 0.01645 -0.00000 -0.00009 -0.00001 -0.00010 0.01635 D91 0.00710 -0.00000 -0.00001 -0.00006 -0.00007 0.00703 D92 -3.12603 -0.00000 -0.00003 -0.00010 -0.00013 -3.12616 D93 3.13514 0.00000 0.00006 -0.00003 0.00003 3.13517 D94 -0.00511 0.00000 0.00008 -0.00005 0.00003 -0.00507 D95 -0.00557 0.00000 0.00000 0.00005 0.00005 -0.00551 D96 3.13737 0.00000 0.00003 0.00003 0.00006 3.13742 D97 -0.00366 0.00000 -0.00001 0.00004 0.00003 -0.00363 D98 -3.14108 0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D99 3.12959 -0.00000 0.00001 0.00008 0.00009 3.12968 D100 -0.00783 0.00000 0.00002 0.00003 0.00006 -0.00778 D101 -0.00137 0.00000 0.00004 -0.00002 0.00002 -0.00135 D102 -3.14068 0.00000 0.00002 -0.00003 -0.00001 -3.14069 D103 3.13607 0.00000 0.00003 0.00003 0.00006 3.13612 D104 -0.00324 0.00000 0.00001 0.00002 0.00003 -0.00321 D105 0.00288 -0.00000 -0.00004 0.00001 -0.00004 0.00284 D106 -3.14006 -0.00000 0.00001 -0.00001 -0.00001 -3.14007 D107 -3.14100 -0.00000 -0.00003 0.00002 -0.00001 -3.14101 D108 -0.00076 -0.00000 0.00002 -0.00000 0.00002 -0.00073 D109 0.00064 0.00000 0.00002 -0.00002 -0.00000 0.00064 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13960 -0.00000 -0.00003 -0.00000 -0.00003 -3.13963 D112 0.00064 -0.00000 -0.00005 0.00001 -0.00003 0.00060 Item Value Threshold Converged? Maximum Force 0.000124 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010635 0.000006 NO RMS Displacement 0.001788 0.000004 NO Predicted change in Energy=-4.047534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629932 5.306117 7.291035 2 9 0 -1.109973 7.938432 3.837965 3 9 0 3.896879 9.617152 3.883929 4 8 0 3.107225 5.623778 4.901924 5 1 0 3.248090 5.387750 3.963513 6 7 0 5.265854 7.450821 0.953357 7 7 0 4.345009 6.052034 2.457527 8 7 0 4.951966 7.082812 3.084077 9 7 0 2.052250 7.542296 8.479044 10 7 0 -0.386821 9.408503 15.449923 11 6 0 4.556721 6.318535 1.181334 12 6 0 5.492540 7.905937 2.173929 13 6 0 4.938028 7.166429 4.536578 14 6 0 3.536422 6.924744 5.062782 15 6 0 2.420843 8.007141 4.925932 16 6 0 1.063232 7.516844 4.591601 17 6 0 0.120333 8.371908 4.152183 18 6 0 0.354445 9.802300 4.256782 19 6 0 1.643640 10.185375 4.203754 20 6 0 2.665945 9.345932 4.365428 21 6 0 3.072894 7.576414 6.296044 22 6 0 2.289639 6.918753 7.362758 23 6 0 0.994417 5.527687 8.867437 24 6 0 1.318084 6.766526 9.349526 25 6 0 0.951528 7.318273 10.667559 26 6 0 0.330698 6.524052 11.641032 27 6 0 -0.017122 7.056841 12.872010 28 6 0 0.259297 8.401900 13.145923 29 6 0 0.884042 9.204715 12.185401 30 6 0 1.226036 8.661222 10.956201 31 6 0 -0.098593 8.959359 14.422176 32 1 0 4.186467 5.674343 0.397073 33 1 0 6.025699 8.805897 2.444140 34 1 0 0.830165 6.466628 4.716528 35 1 0 -0.474372 10.440902 4.557176 36 1 0 3.702728 8.367573 6.690534 37 1 0 0.422546 4.743197 9.340984 38 1 0 0.121898 5.478235 11.444043 39 1 0 -0.496808 6.438816 13.622410 40 1 0 1.096380 10.245060 12.404739 41 1 0 1.709560 9.273324 10.204332 42 1 0 5.327666 8.139697 4.823973 43 1 0 5.579592 6.381745 4.946398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134184 0.000000 3 F 5.944110 5.280983 0.000000 4 O 2.826863 4.926905 4.196058 0.000000 5 H 3.701013 5.051183 4.279614 0.977838 0.000000 6 N 7.614844 7.014977 3.892985 4.856846 4.169973 7 N 5.593821 5.934723 3.865942 2.773192 1.978004 8 N 5.647216 6.168269 2.859344 2.972612 2.559265 9 N 2.567141 5.629937 5.368684 4.193980 5.144135 10 N 9.352237 11.726962 12.335552 11.738517 12.701050 11 C 6.849783 6.464764 4.315123 4.052964 3.212381 12 C 6.918350 6.809056 2.898014 4.282515 3.818564 13 C 4.689488 6.136968 2.741530 2.421795 2.519522 14 C 3.349592 4.910878 2.961197 1.379347 1.911512 15 C 3.676245 3.695274 2.420039 2.480346 2.910635 16 C 3.534884 2.338487 3.597451 2.803196 3.114665 17 C 4.640081 1.341748 3.985586 4.127452 4.327085 18 C 5.572183 2.407059 3.566811 5.045202 5.286534 19 C 5.773963 3.572806 2.345688 4.841249 5.064502 20 C 5.094369 4.064090 1.349297 3.786421 4.020899 21 C 2.868169 4.865140 3.265251 2.399487 3.203380 22 C 1.743832 5.002127 4.686879 2.898467 3.849346 23 C 1.714065 5.961186 7.069892 4.494272 5.398805 24 C 2.543114 6.135645 6.681991 4.928292 5.885158 25 C 3.988724 7.160848 7.744520 6.384426 7.344750 26 C 4.700410 8.060016 9.080615 7.344057 8.291361 27 C 6.076604 9.142511 10.132138 8.679717 9.633733 28 C 6.763301 9.419543 10.024639 9.153807 10.116059 29 C 6.301606 8.675210 8.840912 8.415146 9.367891 30 C 4.985309 7.526530 7.619990 7.029879 7.981354 31 C 8.196777 10.681325 11.289427 10.584827 11.547308 32 H 7.361941 6.709554 5.271410 4.632602 3.698943 33 H 7.420486 7.322094 2.694995 4.968307 4.659112 34 H 2.935047 2.588863 4.474791 2.435112 2.752703 35 H 6.186121 2.680226 4.498851 6.012601 6.304244 36 H 3.745611 5.611008 3.078339 3.328988 4.064811 37 H 2.444781 6.545331 8.099746 5.261955 6.108710 38 H 4.421682 8.088418 9.409381 7.192544 8.107996 39 H 6.774389 9.917670 11.146493 9.471019 10.412650 40 H 7.129362 9.142109 8.991177 9.038361 9.973846 41 H 4.922639 7.089593 6.697020 6.586971 7.510831 42 H 5.271509 6.515821 2.261350 3.356529 3.555030 43 H 4.717426 6.957167 3.798449 2.586327 2.718453 6 7 8 9 10 6 N 0.000000 7 N 2.251019 0.000000 8 N 2.184931 1.350357 0.000000 9 N 8.183617 6.613342 6.142080 0.000000 10 N 15.682337 14.228790 13.668418 7.617411 0.000000 11 C 1.355329 1.320800 2.088245 7.811948 15.413603 12 C 1.322238 2.198684 1.340941 7.191822 14.597144 13 C 3.609407 2.432283 1.454973 4.900208 12.348362 14 C 4.489440 2.864052 2.438038 3.775577 11.377768 15 C 4.917818 3.690242 3.263955 3.602297 10.981857 16 C 5.559066 4.179714 4.193241 4.011361 11.116843 17 C 6.128399 5.108969 5.113443 4.810642 11.356525 18 C 6.368988 5.764237 5.468826 5.081107 11.224570 19 C 5.582410 5.237482 4.671680 5.042909 11.454372 20 C 4.689691 4.160421 3.462580 4.533383 11.497362 21 C 5.776604 4.321600 3.753837 2.410055 9.955887 22 C 7.086704 5.388603 5.042025 1.300482 8.874939 23 C 9.196537 7.251783 7.178292 2.308357 7.765158 24 C 9.303161 7.561245 7.249896 1.377882 6.863060 25 C 10.629991 8.973501 8.577188 2.459954 5.388065 26 C 11.808517 10.033657 9.741141 3.741488 4.831412 27 C 13.042981 11.335753 10.977074 4.880177 3.508936 28 C 13.214721 11.681470 11.180425 5.072806 2.595984 29 C 12.183400 10.795797 10.192379 4.226752 3.509092 30 C 10.855510 9.421429 8.851230 2.840938 4.832523 31 C 14.576079 13.090110 12.553170 6.477269 1.158046 32 H 2.151837 2.100775 3.128860 8.565185 16.169330 33 H 2.153144 3.226245 2.128718 7.335192 14.513233 34 H 5.899613 4.198703 4.475916 4.099644 11.195600 35 H 7.407988 6.848147 6.549193 5.492429 10.941913 36 H 6.016560 4.867504 4.027126 2.569811 9.722904 37 H 10.056896 8.029991 8.070832 3.351691 7.729121 38 H 11.849299 9.945923 9.787404 4.096075 5.634970 39 H 13.954832 12.175689 11.881091 5.845475 3.488688 40 H 12.503057 11.273069 10.570719 4.861039 3.488963 41 H 10.077166 8.794049 8.124628 2.467896 5.650603 42 H 3.931926 3.305151 2.070120 4.944166 12.131614 43 H 4.145568 2.797746 2.086540 5.125291 12.453248 11 12 13 14 15 11 C 0.000000 12 C 2.093048 0.000000 13 C 3.481664 2.537019 0.000000 14 C 4.058835 3.624170 1.516511 0.000000 15 C 4.629836 4.125419 2.682279 1.560394 0.000000 16 C 5.026960 5.061156 3.890998 2.586361 1.481646 17 C 5.720474 5.743799 4.981077 3.820097 2.454401 18 C 6.265311 5.859564 5.294841 4.365197 2.817864 19 C 5.707321 4.912235 4.480826 3.866816 2.422868 20 C 4.783160 3.855631 3.153076 2.665743 1.471938 21 C 5.472135 4.791149 2.596639 1.469853 1.577310 22 C 6.611348 6.177139 3.881057 2.616179 2.672064 23 C 8.508327 8.407868 6.082260 4.784240 4.870097 24 C 8.798228 8.379351 6.035594 4.829309 4.724763 25 C 10.197321 9.649243 7.314655 6.184664 5.966549 26 C 11.283031 10.871074 8.491962 7.328751 7.187547 27 C 12.575255 12.063428 9.697678 8.580744 8.365818 28 C 12.882533 12.166243 9.876120 8.846395 8.508606 29 C 11.954417 11.097506 8.893476 7.935054 7.516371 30 C 10.589130 9.792947 7.564711 6.563964 6.182195 31 C 14.281660 13.505185 11.238648 10.244572 9.870812 32 H 1.080341 3.137364 4.463929 4.873900 5.391654 33 H 3.152705 1.080370 2.872138 4.073392 4.448852 34 H 5.138749 5.502196 4.170929 2.766512 2.224249 35 H 7.328172 6.907238 6.325873 5.357748 3.800189 36 H 5.939625 4.880190 2.758304 2.181511 2.210648 37 H 9.281863 9.331369 7.024525 5.723494 5.842877 38 H 11.211465 10.985106 8.588259 7.380505 7.359775 39 H 13.428812 13.003555 10.612220 9.474718 9.305969 40 H 12.383714 11.378365 9.281389 8.419182 7.918020 41 H 9.912194 8.981540 6.854593 5.940436 5.474546 42 H 4.144853 2.665438 1.087044 2.177544 2.911630 43 H 3.902047 3.165016 1.093291 2.117294 3.552467 16 17 18 19 20 16 C 0.000000 17 C 1.346581 0.000000 18 C 2.416153 1.453193 0.000000 19 C 2.758326 2.368921 1.345951 0.000000 20 C 2.442418 2.733923 2.358624 1.332633 0.000000 21 C 2.635796 3.734511 4.062404 3.636912 2.650298 22 C 3.088867 4.138277 4.659067 4.589928 3.875150 23 C 4.716382 5.575593 6.319812 6.623103 6.135233 24 C 4.823461 5.569940 6.006710 6.186557 5.771594 25 C 6.080229 6.652155 6.901084 7.104933 6.838676 26 C 7.156586 7.716326 8.079271 8.392986 8.145600 27 C 8.363250 8.819506 9.049739 9.364002 9.208731 28 C 8.637480 8.994864 8.999278 9.222775 9.153155 29 C 7.781184 8.112300 7.968725 8.077461 8.021664 30 C 6.468713 6.899344 6.851565 6.934910 6.780889 31 C 10.003544 10.289110 10.210339 10.438134 10.436968 32 H 5.544680 6.157204 6.828015 6.426990 5.616083 33 H 5.558716 6.162719 6.036689 4.919516 3.907804 34 H 1.082996 2.110080 3.400645 3.841062 3.432746 35 H 3.303865 2.190531 1.088570 2.162447 3.331263 36 H 3.477960 4.390535 4.380935 3.705175 2.727311 37 H 5.537168 6.338969 7.172745 7.582843 7.139619 38 H 7.210964 7.845035 8.390968 8.768960 8.458017 39 H 9.227750 9.685190 9.987624 10.359986 10.205197 40 H 8.275832 8.518571 8.193638 8.219441 8.240297 41 H 5.916562 6.321922 6.122867 6.069853 5.917157 42 H 4.315941 5.255620 5.274361 4.259286 2.958044 43 H 4.670314 5.864728 6.283146 5.523661 4.196816 21 22 23 24 25 21 C 0.000000 22 C 1.477797 0.000000 23 C 3.889654 2.424196 0.000000 24 C 3.613728 2.216831 1.368171 0.000000 25 C 4.865899 3.587739 2.539386 1.475127 0.000000 26 C 6.098852 4.721956 3.020943 2.506935 1.401380 27 C 7.284332 5.974285 4.404331 3.778221 2.422031 28 C 7.451080 6.306109 5.206433 4.267096 2.792082 29 C 6.490529 5.518986 4.953948 3.765016 2.422202 30 C 5.128816 4.132830 3.773013 2.485910 1.400778 31 C 8.832038 7.726779 6.620134 5.705021 4.230019 32 H 6.297284 7.325796 9.053053 9.463979 10.892669 33 H 5.006780 6.458503 8.793134 8.602617 9.776751 34 H 2.959110 3.055653 4.258948 4.668263 6.012887 35 H 4.879759 5.283614 6.698909 6.299251 7.008622 36 H 1.085471 2.132554 4.487629 3.914092 4.948421 37 H 4.931848 3.483168 1.080142 2.212674 2.944596 38 H 6.293856 4.840566 2.720778 2.734512 2.162627 39 H 8.228762 6.868615 5.065933 4.653897 3.406209 40 H 6.953016 6.157090 5.897161 4.635049 3.406590 41 H 4.473577 3.735644 4.040856 2.677309 2.147421 42 H 2.751050 4.143156 6.476824 6.200240 7.346620 43 H 3.087444 4.117154 6.093258 6.139710 7.418069 26 27 28 29 30 26 C 0.000000 27 C 1.385695 0.000000 28 C 2.407511 1.400222 0.000000 29 C 2.790785 2.428352 1.399079 0.000000 30 C 2.416219 2.791022 2.407637 1.386823 0.000000 31 C 3.721528 2.455448 1.437938 2.455389 3.722434 32 H 11.917029 13.236523 13.615999 12.741045 11.365772 33 H 11.055436 12.178479 12.163173 11.022153 9.773069 34 H 6.942732 8.220593 8.667519 7.955130 6.626197 35 H 8.134548 8.988738 8.857899 7.846226 6.856105 36 H 6.267104 7.332528 7.316451 6.232123 4.941270 37 H 2.910345 4.244338 5.281130 5.311199 4.313403 38 H 1.084499 2.133170 3.385719 3.875195 3.404191 39 H 2.148927 1.084044 2.156950 3.409096 3.875041 40 H 3.874973 3.409248 2.155759 1.084211 2.150260 41 H 3.394682 3.874370 3.393465 2.147282 1.083408 42 H 8.605364 9.721638 9.747408 8.664333 7.395916 43 H 8.508188 9.725959 9.980920 9.078574 7.763194 31 32 33 34 35 31 C 0.000000 32 H 15.028526 0.000000 33 H 13.453767 4.168919 0.000000 34 H 10.063593 5.527221 6.134288 0.000000 35 H 9.982705 7.858114 7.027736 4.185936 0.000000 36 H 8.635887 6.862590 4.860060 3.970128 5.128165 37 H 6.623151 9.748214 9.770737 4.951966 7.493539 38 H 4.586515 11.772626 11.266164 6.836522 8.509556 39 H 2.674198 14.050873 13.156743 9.004242 9.909372 40 H 2.674143 13.214543 11.206378 8.570648 8.005615 41 H 4.599805 10.736389 8.892025 6.226305 6.166293 42 H 11.056294 5.194011 2.568010 4.799815 6.247428 43 H 11.343555 4.810153 3.512381 4.755744 7.299227 36 37 38 39 40 36 H 0.000000 37 H 5.560629 0.000000 38 H 6.615624 2.248006 0.000000 39 H 8.331093 4.695844 2.459836 0.000000 40 H 6.555162 6.333336 4.959352 4.302146 0.000000 41 H 4.140034 4.787884 4.296540 4.958402 2.482348 42 H 2.485236 7.483302 8.832255 10.687842 8.933327 43 H 3.241626 6.970821 8.533589 10.592406 9.521094 41 42 43 41 H 0.000000 42 H 6.582101 0.000000 43 H 7.140325 1.780126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277316 0.0637772 0.0618715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3156494131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.002032 -0.001014 0.000665 Rot= 1.000000 0.000019 0.000006 -0.000060 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 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2339 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 743 629. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373984 A.U. after 8 cycles NFock= 8 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 0.000009607 0.000024784 -0.000021642 2 9 -0.000034894 -0.000012206 -0.000001635 3 9 -0.000007889 0.000003554 0.000002262 4 8 -0.000012393 0.000083514 0.000050682 5 1 0.000018329 -0.000029859 -0.000064498 6 7 -0.000050713 -0.000044815 0.000028133 7 7 0.000006891 0.000027139 0.000011027 8 7 0.000032019 -0.000027911 0.000040309 9 7 -0.000014690 -0.000015765 0.000020793 10 7 0.000010053 -0.000021497 -0.000031409 11 6 0.000018014 0.000014066 -0.000067438 12 6 -0.000002890 0.000013936 0.000030513 13 6 -0.000054460 0.000023505 -0.000005370 14 6 0.000063371 -0.000096858 -0.000016249 15 6 -0.000055620 0.000083792 0.000023260 16 6 -0.000002624 -0.000049687 -0.000008915 17 6 0.000073651 0.000073391 0.000020289 18 6 -0.000015696 -0.000064403 -0.000018652 19 6 -0.000011878 0.000043665 0.000029086 20 6 0.000024371 -0.000030233 -0.000016465 21 6 -0.000026692 -0.000002903 0.000001375 22 6 0.000002038 -0.000051909 0.000009533 23 6 0.000005818 0.000015724 0.000015080 24 6 0.000016321 0.000025785 -0.000024574 25 6 0.000002670 0.000010811 0.000006733 26 6 0.000002031 0.000026950 0.000001688 27 6 0.000016157 0.000012099 -0.000026991 28 6 0.000002351 -0.000008421 -0.000004830 29 6 -0.000014455 -0.000033836 0.000015555 30 6 0.000001878 -0.000032227 -0.000013617 31 6 -0.000015279 0.000029522 0.000057488 32 1 0.000000254 0.000001349 -0.000015059 33 1 0.000005502 0.000008235 -0.000011732 34 1 -0.000008618 0.000003526 -0.000001357 35 1 0.000002708 0.000016132 -0.000008994 36 1 -0.000001349 0.000015572 0.000001506 37 1 0.000001030 -0.000012128 -0.000008571 38 1 -0.000003183 -0.000012282 -0.000007435 39 1 -0.000003087 -0.000001718 0.000008443 40 1 0.000000300 0.000002127 0.000005939 41 1 0.000003571 -0.000001277 -0.000007082 42 1 0.000004202 0.000005699 0.000000986 43 1 0.000013271 -0.000014941 0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096858 RMS 0.000028432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070972 RMS 0.000013550 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= -5.77D-07 DEPred=-4.05D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.04D-02 DXMaxT set to 3.30D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00454 0.01047 0.01093 0.01130 Eigenvalues --- 0.01443 0.01524 0.01594 0.01711 0.01783 Eigenvalues --- 0.01789 0.01818 0.01887 0.01922 0.02037 Eigenvalues --- 0.02091 0.02106 0.02119 0.02149 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02323 0.02366 0.02390 0.02487 0.02505 Eigenvalues --- 0.02521 0.02551 0.02648 0.02921 0.03333 Eigenvalues --- 0.03508 0.04678 0.05727 0.05822 0.06773 Eigenvalues --- 0.08247 0.08999 0.09179 0.11337 0.12747 Eigenvalues --- 0.13109 0.15541 0.15809 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16174 Eigenvalues --- 0.16254 0.17761 0.17996 0.20480 0.21008 Eigenvalues --- 0.22008 0.22400 0.22961 0.23140 0.23345 Eigenvalues --- 0.23869 0.24021 0.24303 0.24575 0.24685 Eigenvalues --- 0.24998 0.25067 0.25631 0.25933 0.26383 Eigenvalues --- 0.29160 0.30191 0.30292 0.31389 0.33084 Eigenvalues --- 0.33375 0.33769 0.34337 0.34531 0.34967 Eigenvalues --- 0.35046 0.35139 0.35235 0.35290 0.35402 Eigenvalues --- 0.35437 0.35502 0.35561 0.35625 0.35702 Eigenvalues --- 0.35927 0.35958 0.37086 0.39860 0.41886 Eigenvalues --- 0.42496 0.43341 0.45547 0.45862 0.46472 Eigenvalues --- 0.47266 0.47735 0.48340 0.48517 0.49634 Eigenvalues --- 0.50383 0.51577 0.52037 0.53370 0.54796 Eigenvalues --- 0.55118 0.56112 0.58255 0.58689 0.60833 Eigenvalues --- 0.64015 0.67533 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.54211603D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53538 -0.12002 -0.50722 -0.11450 0.14802 RFO-DIIS coefs: 0.12623 -0.08676 0.01438 0.00452 0.00000 Iteration 1 RMS(Cart)= 0.00122409 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 -0.00004 -0.00007 -0.00001 -0.00008 3.29528 R2 3.23911 0.00001 -0.00003 0.00003 0.00001 3.23912 R3 2.53554 0.00004 0.00024 -0.00011 0.00013 2.53567 R4 2.54980 -0.00001 -0.00016 0.00011 -0.00005 2.54975 R5 1.84785 0.00007 -0.00013 0.00015 0.00002 1.84787 R6 2.60659 -0.00005 -0.00011 0.00000 -0.00011 2.60648 R7 2.56120 -0.00005 0.00006 -0.00010 -0.00004 2.56116 R8 2.49867 0.00002 0.00015 -0.00007 0.00008 2.49875 R9 2.55181 0.00001 -0.00017 0.00012 -0.00005 2.55176 R10 2.49595 0.00003 0.00000 0.00004 0.00004 2.49599 R11 2.53401 -0.00001 -0.00015 0.00010 -0.00005 2.53396 R12 2.74950 -0.00002 0.00004 -0.00005 -0.00000 2.74950 R13 2.45756 -0.00000 0.00003 -0.00002 0.00001 2.45757 R14 2.60382 -0.00004 -0.00007 -0.00001 -0.00008 2.60374 R15 2.18839 -0.00004 -0.00001 -0.00001 -0.00001 2.18838 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 2.86569 R19 2.05422 0.00001 -0.00002 0.00001 -0.00002 2.05420 R20 2.06602 0.00002 0.00007 -0.00003 0.00004 2.06606 R21 2.94872 0.00004 0.00058 0.00003 0.00061 2.94932 R22 2.77762 0.00001 -0.00004 -0.00002 -0.00006 2.77756 R23 2.79991 0.00000 -0.00014 -0.00002 -0.00016 2.79975 R24 2.78156 -0.00000 -0.00000 -0.00007 -0.00007 2.78149 R25 2.98068 0.00001 -0.00024 0.00010 -0.00013 2.98055 R26 2.54467 -0.00000 -0.00003 0.00006 0.00003 2.54470 R27 2.04657 -0.00000 0.00001 -0.00002 -0.00001 2.04656 R28 2.74614 -0.00004 -0.00018 -0.00004 -0.00023 2.74591 R29 2.54348 -0.00000 0.00013 0.00002 0.00015 2.54362 R30 2.05710 0.00000 -0.00003 0.00003 0.00001 2.05711 R31 2.51831 0.00002 0.00011 0.00000 0.00012 2.51843 R32 2.79263 -0.00001 -0.00002 0.00001 -0.00001 2.79262 R33 2.05124 0.00001 0.00004 -0.00001 0.00003 2.05127 R34 2.58547 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 2.64822 -0.00001 -0.00003 0.00002 -0.00001 2.64821 R38 2.64709 -0.00003 -0.00017 0.00010 -0.00007 2.64701 R39 2.61858 -0.00000 0.00010 -0.00008 0.00002 2.61861 R40 2.04941 0.00001 0.00000 0.00001 0.00001 2.04941 R41 2.64604 -0.00001 -0.00010 0.00006 -0.00004 2.64600 R42 2.04855 0.00001 -0.00002 0.00002 0.00000 2.04855 R43 2.64388 -0.00002 -0.00006 0.00002 -0.00004 2.64384 R44 2.71731 0.00003 0.00013 -0.00006 0.00007 2.71738 R45 2.62072 0.00002 0.00014 -0.00008 0.00006 2.62078 R46 2.04886 0.00001 -0.00004 0.00003 -0.00001 2.04886 R47 2.04734 0.00001 0.00003 -0.00002 0.00001 2.04736 A1 1.55369 -0.00001 -0.00007 -0.00001 -0.00007 1.55362 A2 1.86999 0.00002 0.00011 0.00005 0.00016 1.87016 A3 1.79464 0.00004 -0.00030 0.00025 -0.00005 1.79460 A4 1.79492 0.00003 -0.00016 0.00019 0.00002 1.79494 A5 1.91223 -0.00002 0.00013 -0.00015 -0.00002 1.91221 A6 2.09759 0.00002 0.00006 -0.00002 0.00003 2.09762 A7 2.27335 0.00000 -0.00019 0.00017 -0.00002 2.27333 A8 1.94936 0.00000 -0.00001 -0.00002 -0.00003 1.94932 A9 1.99870 -0.00004 0.00024 -0.00023 0.00000 1.99870 A10 2.15960 0.00001 -0.00020 0.00014 -0.00007 2.15953 A11 2.12489 0.00003 -0.00003 0.00009 0.00006 2.12495 A12 1.92426 -0.00001 0.00009 -0.00006 0.00004 1.92430 A13 2.21706 -0.00001 -0.00009 -0.00000 -0.00009 2.21697 A14 2.14185 0.00002 -0.00000 0.00006 0.00005 2.14191 A15 1.92420 -0.00001 0.00018 -0.00019 -0.00001 1.92418 A16 1.88805 0.00001 -0.00008 0.00012 0.00005 1.88809 A17 1.90429 -0.00000 -0.00010 0.00004 -0.00006 1.90423 A18 1.96301 0.00000 0.00002 0.00005 0.00007 1.96308 A19 1.87329 0.00001 0.00004 -0.00007 -0.00002 1.87327 A20 1.91045 -0.00000 -0.00006 0.00004 -0.00002 1.91043 A21 1.97951 -0.00000 0.00004 -0.00006 -0.00002 1.97949 A22 2.00597 0.00000 -0.00004 -0.00006 -0.00010 2.00587 A23 2.00191 0.00001 -0.00015 0.00014 -0.00001 2.00191 A24 2.11739 -0.00000 0.00007 -0.00000 0.00007 2.11746 A25 2.10823 0.00000 0.00019 -0.00001 0.00018 2.10842 A26 2.03234 -0.00001 -0.00027 -0.00004 -0.00031 2.03203 A27 2.14751 0.00000 -0.00030 0.00002 -0.00028 2.14723 A28 1.94726 0.00001 0.00009 0.00005 0.00014 1.94740 A29 2.07651 0.00000 0.00037 -0.00006 0.00031 2.07681 A30 2.10634 -0.00000 0.00009 0.00002 0.00010 2.10644 A31 2.10030 -0.00003 0.00001 -0.00005 -0.00004 2.10026 A32 2.08525 0.00002 0.00007 0.00004 0.00011 2.08535 A33 2.09754 0.00000 -0.00007 0.00001 -0.00006 2.09748 A34 2.10986 -0.00002 -0.00027 0.00008 -0.00019 2.10967 A35 2.07439 -0.00001 0.00012 -0.00010 0.00002 2.07441 A36 2.08143 0.00003 0.00013 -0.00000 0.00013 2.08156 A37 2.01708 0.00001 0.00012 0.00009 0.00021 2.01729 A38 2.06535 0.00001 0.00011 -0.00008 0.00003 2.06538 A39 2.18118 -0.00001 -0.00026 0.00003 -0.00023 2.18095 A40 2.15403 -0.00002 -0.00021 -0.00010 -0.00031 2.15371 A41 2.06079 0.00000 -0.00011 -0.00003 -0.00013 2.06066 A42 2.12931 -0.00001 -0.00009 -0.00001 -0.00010 2.12921 A43 2.08448 0.00001 0.00026 0.00004 0.00030 2.08478 A44 2.18398 -0.00001 0.00006 -0.00006 0.00000 2.18398 A45 2.03207 0.00000 -0.00019 0.00007 -0.00012 2.03195 A46 2.12872 0.00000 0.00009 0.00002 0.00010 2.12883 A47 1.93534 -0.00001 -0.00027 0.00005 -0.00022 1.93512 A48 1.94934 0.00000 0.00007 -0.00004 0.00003 1.94937 A49 1.99286 0.00002 0.00006 0.00003 0.00009 1.99295 A50 2.19243 0.00000 0.00001 -0.00002 -0.00001 2.19242 A51 2.09782 -0.00002 -0.00006 -0.00001 -0.00007 2.09774 A52 1.93199 0.00000 0.00008 -0.00003 0.00005 1.93205 A53 2.10089 -0.00001 -0.00023 0.00007 -0.00016 2.10073 A54 2.25029 0.00001 0.00015 -0.00004 0.00010 2.25040 A55 1.99681 -0.00001 -0.00005 0.00002 -0.00003 1.99677 A56 2.07863 -0.00001 -0.00002 -0.00001 -0.00002 2.07861 A57 2.20772 0.00001 0.00007 -0.00001 0.00005 2.20778 A58 2.11622 0.00001 0.00005 -0.00002 0.00003 2.11625 A59 2.08749 -0.00000 -0.00001 0.00001 0.00000 2.08749 A60 2.07947 -0.00001 -0.00005 0.00001 -0.00003 2.07944 A61 2.10643 0.00001 0.00002 0.00000 0.00002 2.10645 A62 2.10093 -0.00001 0.00004 -0.00003 0.00001 2.10093 A63 2.07580 0.00000 -0.00006 0.00003 -0.00003 2.07577 A64 2.08699 0.00001 -0.00000 0.00001 0.00001 2.08700 A65 2.10227 0.00000 -0.00005 0.00004 -0.00001 2.10226 A66 2.09392 -0.00001 0.00005 -0.00005 -0.00000 2.09392 A67 2.10025 -0.00002 0.00000 -0.00003 -0.00003 2.10022 A68 2.09082 0.00001 0.00003 0.00001 0.00003 2.09085 A69 2.09212 0.00001 -0.00003 0.00003 -0.00000 2.09211 A70 2.08719 0.00001 -0.00004 0.00005 0.00001 2.08720 A71 2.09343 -0.00001 0.00007 -0.00006 0.00001 2.09344 A72 2.10256 -0.00000 -0.00002 0.00000 -0.00002 2.10254 A73 2.10602 -0.00000 0.00006 -0.00005 0.00002 2.10604 A74 2.07843 -0.00000 0.00004 -0.00002 0.00001 2.07845 A75 2.09873 0.00001 -0.00010 0.00007 -0.00003 2.09870 A76 3.14176 -0.00001 0.00044 -0.00033 0.00010 3.14187 A77 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 D1 0.00863 -0.00000 -0.00010 0.00003 -0.00007 0.00856 D2 3.13723 0.00000 0.00002 0.00002 0.00004 3.13728 D3 -0.00978 0.00000 0.00011 -0.00002 0.00009 -0.00968 D4 3.12774 0.00000 0.00014 0.00001 0.00015 3.12790 D5 -0.90037 0.00001 0.00051 0.00008 0.00060 -0.89978 D6 1.64241 0.00001 0.00064 -0.00009 0.00055 1.64296 D7 2.86222 0.00000 0.00032 -0.00002 0.00030 2.86253 D8 -0.00676 0.00001 0.00002 0.00005 0.00007 -0.00669 D9 3.13455 0.00000 -0.00004 0.00008 0.00004 3.13458 D10 0.00543 -0.00001 0.00009 -0.00015 -0.00006 0.00538 D11 -3.13134 0.00000 -0.00004 0.00001 -0.00003 -3.13137 D12 -0.00146 0.00000 0.00017 -0.00016 0.00001 -0.00144 D13 3.13496 -0.00001 -0.00042 -0.00009 -0.00052 3.13445 D14 0.00519 -0.00001 -0.00012 0.00007 -0.00005 0.00513 D15 -3.13613 -0.00000 -0.00006 0.00004 -0.00002 -3.13615 D16 -0.00268 0.00000 -0.00017 0.00020 0.00003 -0.00265 D17 3.13434 -0.00000 -0.00005 0.00005 0.00000 3.13434 D18 -3.13841 0.00001 0.00050 0.00013 0.00063 -3.13778 D19 -0.00140 0.00001 0.00062 -0.00002 0.00060 -0.00079 D20 -0.82539 -0.00000 -0.00059 0.00002 -0.00057 -0.82596 D21 -2.97847 0.00000 -0.00067 -0.00001 -0.00068 -2.97915 D22 1.22772 0.00000 -0.00049 -0.00015 -0.00064 1.22708 D23 2.30982 -0.00001 -0.00132 0.00009 -0.00123 2.30859 D24 0.15674 -0.00001 -0.00140 0.00006 -0.00134 0.15541 D25 -1.92025 -0.00001 -0.00122 -0.00008 -0.00130 -1.92155 D26 -0.00489 0.00000 0.00006 -0.00003 0.00003 -0.00486 D27 -3.13427 -0.00000 -0.00006 -0.00002 -0.00008 -3.13435 D28 -0.00297 0.00000 0.00002 0.00002 0.00004 -0.00293 D29 -3.13765 -0.00000 0.00000 -0.00003 -0.00002 -3.13768 D30 1.20843 -0.00001 0.00038 -0.00033 0.00005 1.20848 D31 -1.29179 -0.00001 0.00029 -0.00012 0.00017 -1.29163 D32 -2.59602 0.00000 0.00045 -0.00017 0.00028 -2.59573 D33 -2.96597 -0.00001 0.00042 -0.00027 0.00015 -2.96583 D34 0.81699 -0.00001 0.00032 -0.00006 0.00026 0.81726 D35 -0.48723 0.00000 0.00048 -0.00010 0.00038 -0.48685 D36 -0.86374 -0.00000 0.00038 -0.00024 0.00015 -0.86359 D37 2.91923 -0.00000 0.00029 -0.00002 0.00026 2.91949 D38 1.61501 0.00001 0.00045 -0.00007 0.00038 1.61539 D39 -0.03990 -0.00000 -0.00081 0.00026 -0.00055 -0.04045 D40 -2.56057 -0.00000 -0.00000 0.00020 0.00020 -2.56038 D41 2.45137 -0.00000 -0.00069 0.00005 -0.00064 2.45073 D42 -0.06930 -0.00000 0.00012 -0.00002 0.00010 -0.06920 D43 0.07382 0.00002 0.00031 0.00015 0.00046 0.07428 D44 2.66901 0.00001 0.00018 0.00009 0.00027 2.66927 D45 -2.39705 0.00001 0.00018 0.00005 0.00023 -2.39682 D46 0.19813 -0.00000 0.00004 -0.00001 0.00004 0.19817 D47 -2.87162 0.00000 0.00154 0.00003 0.00157 -2.87005 D48 0.28486 0.00000 0.00120 0.00022 0.00142 0.28629 D49 -0.28205 -0.00000 0.00070 0.00008 0.00078 -0.28126 D50 2.87444 -0.00000 0.00036 0.00027 0.00064 2.87507 D51 2.29747 0.00001 0.00162 0.00010 0.00172 2.29920 D52 -0.82923 0.00001 0.00128 0.00029 0.00158 -0.82765 D53 0.06414 -0.00000 -0.00216 0.00005 -0.00212 0.06202 D54 3.06803 -0.00000 -0.00169 0.00007 -0.00163 3.06641 D55 -2.48291 0.00000 -0.00128 0.00002 -0.00127 -2.48417 D56 0.52099 0.00000 -0.00081 0.00003 -0.00078 0.52021 D57 1.23166 -0.00001 -0.00232 0.00002 -0.00230 1.22936 D58 -2.04763 -0.00001 -0.00185 0.00004 -0.00181 -2.04944 D59 -0.20581 -0.00001 -0.00074 0.00004 -0.00070 -0.20652 D60 -2.55820 -0.00000 -0.00061 0.00002 -0.00059 -2.55879 D61 2.32157 0.00001 0.00028 0.00007 0.00035 2.32192 D62 -0.03081 0.00001 0.00041 0.00005 0.00046 -0.03036 D63 3.13393 0.00000 -0.00007 0.00006 -0.00001 3.13392 D64 -0.20987 0.00000 -0.00022 -0.00004 -0.00026 -0.21013 D65 -0.02266 0.00000 0.00027 -0.00013 0.00014 -0.02252 D66 2.91673 0.00000 0.00012 -0.00023 -0.00011 2.91662 D67 -2.83285 -0.00000 -0.00036 -0.00016 -0.00052 -2.83337 D68 0.50937 -0.00000 -0.00018 -0.00035 -0.00054 0.50883 D69 0.50682 -0.00000 -0.00017 -0.00008 -0.00025 0.50657 D70 -2.43415 -0.00000 0.00000 -0.00027 -0.00027 -2.43441 D71 -0.27121 0.00001 0.00006 0.00019 0.00025 -0.27096 D72 2.65466 0.00002 -0.00008 0.00038 0.00030 2.65496 D73 2.74620 -0.00001 0.00097 -0.00015 0.00082 2.74702 D74 -0.25209 -0.00001 0.00048 -0.00017 0.00031 -0.25178 D75 -0.11612 -0.00001 -0.00006 -0.00021 -0.00027 -0.11639 D76 3.01176 -0.00001 0.00007 -0.00022 -0.00015 3.01162 D77 1.20310 0.00000 0.00040 -0.00023 0.00017 1.20326 D78 -1.95220 0.00000 0.00053 -0.00024 0.00029 -1.95192 D79 -2.73323 -0.00000 0.00013 -0.00018 -0.00004 -2.73327 D80 0.39465 -0.00000 0.00027 -0.00019 0.00008 0.39473 D81 0.00942 -0.00000 -0.00010 0.00000 -0.00010 0.00932 D82 -3.13969 -0.00000 -0.00008 0.00005 -0.00002 -3.13971 D83 -3.12766 -0.00000 -0.00014 -0.00003 -0.00016 -3.12782 D84 0.00642 -0.00000 -0.00011 0.00002 -0.00009 0.00633 D85 -3.02227 -0.00001 -0.00081 -0.00025 -0.00106 -3.02333 D86 0.12025 -0.00001 -0.00079 -0.00030 -0.00109 0.11916 D87 0.12715 -0.00001 -0.00083 -0.00030 -0.00113 0.12602 D88 -3.01352 -0.00001 -0.00081 -0.00035 -0.00117 -3.01468 D89 -3.13364 -0.00000 -0.00002 -0.00007 -0.00009 -3.13374 D90 0.01635 -0.00000 -0.00006 -0.00009 -0.00015 0.01620 D91 0.00703 -0.00000 -0.00004 -0.00002 -0.00006 0.00697 D92 -3.12616 -0.00000 -0.00008 -0.00003 -0.00011 -3.12627 D93 3.13517 0.00000 0.00002 0.00006 0.00008 3.13525 D94 -0.00507 0.00000 0.00003 0.00004 0.00006 -0.00501 D95 -0.00551 0.00000 0.00003 0.00001 0.00004 -0.00547 D96 3.13742 0.00000 0.00005 -0.00002 0.00003 3.13745 D97 -0.00363 0.00000 0.00002 0.00001 0.00003 -0.00360 D98 -3.14108 0.00000 -0.00001 0.00001 0.00001 -3.14108 D99 3.12968 0.00000 0.00006 0.00003 0.00008 3.12976 D100 -0.00778 0.00000 0.00003 0.00003 0.00006 -0.00772 D101 -0.00135 0.00000 0.00001 0.00000 0.00002 -0.00134 D102 -3.14069 -0.00000 -0.00002 0.00001 -0.00000 -3.14069 D103 3.13612 0.00000 0.00004 0.00000 0.00004 3.13616 D104 -0.00321 0.00000 0.00001 0.00001 0.00002 -0.00319 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 -3.14101 -0.00000 0.00001 -0.00002 -0.00001 -3.14102 D108 -0.00073 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 -0.00002 0.00003 0.00002 3.14089 D111 -3.13963 -0.00000 -0.00002 -0.00000 -0.00002 -3.13965 D112 0.00060 0.00000 -0.00003 0.00003 -0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.008972 0.000006 NO RMS Displacement 0.001224 0.000004 NO Predicted change in Energy=-1.653468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630092 5.305921 7.291357 2 9 0 -1.109141 7.937250 3.835271 3 9 0 3.897668 9.617467 3.886472 4 8 0 3.107155 5.623843 4.902169 5 1 0 3.248404 5.387590 3.963860 6 7 0 5.264261 7.452086 0.953618 7 7 0 4.345247 6.052024 2.457729 8 7 0 4.951762 7.082959 3.084393 9 7 0 2.052209 7.542194 8.479338 10 7 0 -0.386156 9.408685 15.450367 11 6 0 4.556123 6.319185 1.181512 12 6 0 5.491260 7.906829 2.174318 13 6 0 4.937956 7.166345 4.536907 14 6 0 3.536417 6.924710 5.063155 15 6 0 2.420570 8.007305 4.926383 16 6 0 1.063356 7.516655 4.591320 17 6 0 0.120868 8.371296 4.150161 18 6 0 0.354574 9.801707 4.253749 19 6 0 1.643768 10.185249 4.202121 20 6 0 2.665957 9.345942 4.365734 21 6 0 3.072687 7.576361 6.296315 22 6 0 2.289615 6.918584 7.363085 23 6 0 0.994696 5.527492 8.867812 24 6 0 1.318177 6.766408 9.349851 25 6 0 0.951635 7.318198 10.667883 26 6 0 0.329790 6.524341 11.640996 27 6 0 -0.017896 7.057157 12.872015 28 6 0 0.259646 8.401881 13.146333 29 6 0 0.885356 9.204337 12.186166 30 6 0 1.227223 8.660802 10.956912 31 6 0 -0.098099 8.959400 14.422641 32 1 0 4.185975 5.675064 0.397136 33 1 0 6.023917 8.807074 2.444564 34 1 0 0.830140 6.466559 4.716935 35 1 0 -0.474743 10.440469 4.552428 36 1 0 3.702468 8.367618 6.690736 37 1 0 0.423069 4.742823 9.341350 38 1 0 0.120023 5.478771 11.443702 39 1 0 -0.498367 6.439385 13.622121 40 1 0 1.098573 10.244441 12.405780 41 1 0 1.711510 9.272671 10.205335 42 1 0 5.327805 8.139469 4.824474 43 1 0 5.579450 6.381454 4.946495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135351 0.000000 3 F 5.943448 5.281466 0.000000 4 O 2.826838 4.926182 4.195901 0.000000 5 H 3.701060 5.050298 4.280116 0.977850 0.000000 6 N 7.614470 7.011388 3.893338 4.856607 4.169818 7 N 5.593988 5.933131 3.867042 2.773355 1.978123 8 N 5.647115 6.166699 2.859751 2.972525 2.559134 9 N 2.567177 5.631835 5.367205 4.193938 5.144195 10 N 9.352399 11.730229 12.333629 11.738515 12.701144 11 C 6.849714 6.461872 4.316137 4.052937 3.212392 12 C 6.917906 6.806246 2.897807 4.282190 3.818302 13 C 4.689365 6.136283 2.741034 2.421686 2.519313 14 C 3.349543 4.910615 2.960747 1.379289 1.911580 15 C 3.676334 3.695171 2.419888 2.480499 2.911129 16 C 3.535355 2.338430 3.597714 2.802941 3.114653 17 C 4.641271 1.341817 3.985811 4.126975 4.326511 18 C 5.573698 2.407028 3.566841 5.044968 5.286088 19 C 5.775068 3.573036 2.345651 4.841280 5.064500 20 C 5.094513 4.064132 1.349270 3.786349 4.021107 21 C 2.868116 4.865661 3.264054 2.399408 3.203426 22 C 1.743789 5.003468 4.685791 2.898419 3.849409 23 C 1.714068 5.963181 7.068867 4.494228 5.398843 24 C 2.543170 6.137861 6.680630 4.928263 5.885220 25 C 3.988795 7.163422 7.742951 6.384400 7.344816 26 C 4.700499 8.062021 9.079087 7.344144 8.291497 27 C 6.076712 9.144841 10.130489 8.679791 9.633867 28 C 6.763419 9.422597 10.022868 9.153800 10.116148 29 C 6.301701 8.678766 8.839096 8.415043 9.367917 30 C 4.985361 7.529933 7.618242 7.029735 7.981345 31 C 8.196936 10.684540 11.287607 10.584847 11.547424 32 H 7.362004 6.706453 5.272678 4.632688 3.699081 33 H 7.419917 7.319233 2.693839 4.967925 4.658820 34 H 2.935073 2.588644 4.475223 2.435011 2.753053 35 H 6.188348 2.680090 4.498756 6.012670 6.303954 36 H 3.745595 5.611637 3.076381 3.328915 4.064800 37 H 2.444679 6.547438 8.098808 5.261829 6.108653 38 H 4.421781 8.089696 9.408035 7.192750 8.108212 39 H 6.774485 9.919631 11.144873 9.471138 10.412808 40 H 7.129433 9.146078 8.989251 9.038169 9.973805 41 H 4.922703 7.093457 6.695237 6.586755 7.510786 42 H 5.271393 6.515649 2.260446 3.356441 3.554912 43 H 4.717264 6.956477 3.797870 2.586152 2.717924 6 7 8 9 10 6 N 0.000000 7 N 2.251024 0.000000 8 N 2.184974 1.350331 0.000000 9 N 8.183022 6.613502 6.141965 0.000000 10 N 15.681556 14.228914 13.668200 7.617392 0.000000 11 C 1.355308 1.320823 2.088262 7.811760 15.413350 12 C 1.322281 2.198628 1.340916 7.191196 14.596337 13 C 3.609444 2.432282 1.454972 4.900159 12.348193 14 C 4.489082 2.864268 2.437979 3.775509 11.377648 15 C 4.917084 3.690767 3.264089 3.602153 10.981612 16 C 5.557396 4.179493 4.192687 4.011878 11.117543 17 C 6.125139 5.107712 5.112065 4.812407 11.359044 18 C 6.365266 5.762923 5.467461 5.083598 11.227974 19 C 5.579509 5.236835 4.670797 5.044517 11.456294 20 C 4.688327 4.160576 3.462345 4.533424 11.497322 21 C 5.776058 4.321777 3.753773 2.410007 9.955786 22 C 7.086212 5.388791 5.041949 1.300489 8.874936 23 C 9.196070 7.251930 7.178146 2.308304 7.765336 24 C 9.302605 7.561405 7.249767 1.377839 6.863138 25 C 10.629375 8.973652 8.577044 2.459912 5.388133 26 C 11.808038 10.033911 9.741157 3.741501 4.831493 27 C 13.042443 11.335990 10.977054 4.880185 3.509017 28 C 13.214030 11.681619 11.180258 5.072789 2.596013 29 C 12.182583 10.795852 10.192065 4.226682 3.509061 30 C 10.854702 9.421460 8.850895 2.840820 4.832541 31 C 14.575372 13.090274 12.553008 6.477279 1.158039 32 H 2.151786 2.100836 3.128889 8.565111 16.169232 33 H 2.153135 3.226206 2.128725 7.334363 14.512128 34 H 5.898750 4.199027 4.475814 4.099526 11.195626 35 H 7.403920 6.846789 6.547897 5.496008 10.947031 36 H 6.015972 4.867596 4.027009 2.569781 9.722746 37 H 10.056406 8.030052 8.070615 3.351663 7.729502 38 H 11.849009 9.946298 9.787603 4.096158 5.635052 39 H 13.954369 12.175972 11.881153 5.845497 3.488813 40 H 12.502088 11.273020 10.570255 4.860916 3.488899 41 H 10.076251 8.794006 8.124155 2.467730 5.650581 42 H 3.931928 3.305197 2.070146 4.944117 12.131358 43 H 4.145921 2.797452 2.086510 5.125400 12.453269 11 12 13 14 15 11 C 0.000000 12 C 2.093026 0.000000 13 C 3.481688 2.536984 0.000000 14 C 4.058770 3.623720 1.516455 0.000000 15 C 4.629730 4.124693 2.682563 1.560715 0.000000 16 C 5.025947 5.059690 3.890784 2.586320 1.481564 17 C 5.718000 5.741149 4.980544 3.819966 2.454310 18 C 6.262557 5.856632 5.294592 4.365360 2.817917 19 C 5.705466 4.909825 4.480797 3.867120 2.423101 20 C 4.782599 3.854308 3.153082 2.665795 1.471901 21 C 5.471954 4.790570 2.596701 1.469822 1.577239 22 C 6.611216 6.176605 3.881028 2.616148 2.672074 23 C 8.508216 8.407329 6.082094 4.784138 4.870056 24 C 8.798072 8.378750 6.035494 4.829225 4.724634 25 C 10.197137 9.648592 7.314553 6.184570 5.966360 26 C 11.282942 10.870604 8.492081 7.328762 7.187250 27 C 12.575139 12.062896 9.697753 8.580733 8.365522 28 C 12.882325 12.165524 9.875999 8.846301 8.508399 29 C 11.954123 11.096620 8.893152 7.934867 7.516263 30 C 10.588824 9.792060 7.564351 6.563746 6.182104 31 C 14.281457 13.504453 11.238533 10.244494 9.870617 32 H 1.080346 3.137343 4.463978 4.873938 5.391668 33 H 3.152667 1.080369 2.872142 4.072833 4.447827 34 H 5.138471 5.501392 4.170883 2.766533 2.224238 35 H 7.325140 6.904197 6.325934 5.358246 3.800390 36 H 5.939390 4.879563 2.758345 2.181417 2.210436 37 H 9.281703 9.330801 7.024268 5.723332 5.842841 38 H 11.211504 10.984858 8.588608 7.380641 7.359445 39 H 13.428740 13.003123 10.612407 9.474752 9.305612 40 H 12.383315 11.377299 9.280878 8.418898 7.917943 41 H 9.911825 8.980493 6.854023 5.940137 5.474600 42 H 4.144888 2.665364 1.087036 2.177540 2.912022 43 H 3.902073 3.165360 1.093311 2.117244 3.552791 16 17 18 19 20 16 C 0.000000 17 C 1.346595 0.000000 18 C 2.416152 1.453074 0.000000 19 C 2.758577 2.369039 1.346028 0.000000 20 C 2.442439 2.733840 2.358549 1.332695 0.000000 21 C 2.635902 3.735121 4.063542 3.637823 2.650281 22 C 3.089349 4.139652 4.660982 4.591287 3.875282 23 C 4.716976 5.577367 6.322044 6.624550 6.135338 24 C 4.824046 5.571893 6.009312 6.188183 5.771649 25 C 6.080829 6.654313 6.904014 7.106695 6.838694 26 C 7.156866 7.717998 8.081656 8.394382 8.145462 27 C 8.363620 8.821391 9.052391 9.365530 9.208606 28 C 8.638161 8.997294 9.002587 9.224702 9.153169 29 C 7.782136 8.115157 7.972566 8.079750 8.021830 30 C 6.469674 6.902151 6.855332 6.937194 6.781077 31 C 10.004267 10.291630 10.213753 10.440107 10.436992 32 H 5.543770 6.154670 6.825122 6.425146 5.615654 33 H 5.557059 6.159947 6.033564 4.916714 3.906042 34 H 1.082992 2.110053 3.400576 3.841312 3.432843 35 H 3.303930 2.190445 1.088574 2.162392 3.331192 36 H 3.478016 4.391172 4.382226 3.706108 2.727106 37 H 5.537770 6.340788 7.175004 7.584312 7.139749 38 H 7.210963 7.846173 8.392747 8.770019 8.457802 39 H 9.227938 9.686782 9.989950 10.361305 10.204985 40 H 8.276946 8.521726 8.197875 8.221968 8.240530 41 H 5.917842 6.325168 6.127196 6.072559 5.917540 42 H 4.315991 5.255533 5.274636 4.259656 2.958286 43 H 4.670110 5.864276 6.283101 5.523816 4.196893 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889538 2.424078 0.000000 24 C 3.613643 2.216775 1.368180 0.000000 25 C 4.865811 3.587697 2.539437 1.475138 0.000000 26 C 6.098840 4.721956 3.020987 2.506960 1.401374 27 C 7.284305 5.974288 4.404414 3.778262 2.422051 28 C 7.451003 6.306101 5.206550 4.267146 2.792120 29 C 6.490383 5.518942 4.954051 3.765038 2.422209 30 C 5.128637 4.132747 3.773068 2.485889 1.400740 31 C 8.831979 7.726800 6.620296 5.705107 4.230094 32 H 6.297194 7.325774 9.053087 9.463953 10.892616 33 H 5.006036 6.457805 8.792430 8.601819 9.775877 34 H 2.958905 3.055569 4.258955 4.668190 6.012805 35 H 4.881446 5.286317 6.702174 6.303059 7.012982 36 H 1.085486 2.132582 4.487538 3.914027 4.948339 37 H 4.931699 3.483026 1.080141 2.212734 2.944763 38 H 6.293942 4.840622 2.720779 2.734555 2.162629 39 H 8.228765 6.868625 5.065989 4.653930 3.406221 40 H 6.952794 6.157002 5.897255 4.635044 3.406578 41 H 4.473333 3.735548 4.040935 2.677296 2.147400 42 H 2.751175 4.143151 6.476637 6.200117 7.346481 43 H 3.087665 4.117211 6.093106 6.139722 7.418116 26 27 28 29 30 26 C 0.000000 27 C 1.385707 0.000000 28 C 2.407513 1.400201 0.000000 29 C 2.790742 2.428299 1.399060 0.000000 30 C 2.416158 2.790988 2.407657 1.386856 0.000000 31 C 3.721578 2.455484 1.437974 2.455402 3.722488 32 H 11.917039 13.236514 13.615933 12.740922 11.365638 33 H 11.054786 12.177743 12.162190 11.020954 9.771885 34 H 6.942356 8.220297 8.667507 7.955368 6.626438 35 H 8.138251 8.992832 8.862865 7.851869 6.861583 36 H 6.267192 7.332573 7.316347 6.231851 4.940957 37 H 2.910478 4.244548 5.281412 5.311478 4.313614 38 H 1.084502 2.133168 3.385709 3.875156 3.404141 39 H 2.148934 1.084045 2.156931 3.409049 3.875009 40 H 3.874927 3.409201 2.155746 1.084208 2.150275 41 H 3.394641 3.874342 3.393473 2.147299 1.083414 42 H 8.605449 9.721668 9.747227 8.663937 7.395496 43 H 8.508566 9.726290 9.980972 9.078328 7.762887 31 32 33 34 35 31 C 0.000000 32 H 15.028471 0.000000 33 H 13.452754 4.168870 0.000000 34 H 10.063628 5.527093 6.133269 0.000000 35 H 9.987819 7.854797 7.024503 4.185899 0.000000 36 H 8.635790 6.862436 4.859241 3.969910 5.130123 37 H 6.623492 9.748205 9.770020 4.951988 7.496867 38 H 4.586549 11.772727 11.265790 6.835889 8.512453 39 H 2.674233 14.050889 13.156135 9.003777 9.913050 40 H 2.674151 13.214340 11.204948 8.571043 8.011796 41 H 4.599836 10.736225 8.890624 6.226846 6.172423 42 H 11.056108 5.194073 2.567925 4.799915 6.248054 43 H 11.343620 4.810138 3.512953 4.755616 7.299599 36 37 38 39 40 36 H 0.000000 37 H 5.560518 0.000000 38 H 6.615892 2.247963 0.000000 39 H 8.331218 4.695994 2.459816 0.000000 40 H 6.554728 6.333628 4.959311 4.302110 0.000000 41 H 4.139497 4.788119 4.296518 4.958376 2.482335 42 H 2.485298 7.483035 8.832581 10.687991 8.932721 43 H 3.241957 6.970519 8.534277 10.592908 9.520602 41 42 43 41 H 0.000000 42 H 6.581443 0.000000 43 H 7.139712 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277092 0.0637741 0.0618720 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3071060986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000784 -0.000316 0.000188 Rot= 1.000000 0.000004 0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2285 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1220 347. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374004 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011383 0.000033126 -0.000000481 2 9 0.000000963 0.000010536 -0.000001760 3 9 0.000015296 0.000014350 -0.000013356 4 8 -0.000015555 0.000060343 0.000043889 5 1 0.000015782 -0.000017081 -0.000058452 6 7 -0.000027092 -0.000038573 0.000079169 7 7 -0.000014570 -0.000004840 -0.000004006 8 7 0.000030887 -0.000004389 0.000038628 9 7 -0.000001969 -0.000016825 -0.000003669 10 7 0.000005158 -0.000019525 -0.000017763 11 6 0.000005168 0.000007410 -0.000056396 12 6 0.000006382 0.000045429 -0.000024629 13 6 -0.000007967 0.000008729 -0.000009144 14 6 0.000009835 -0.000061089 0.000000570 15 6 -0.000023509 0.000040602 -0.000012734 16 6 0.000014351 -0.000033012 -0.000001933 17 6 0.000004241 0.000029218 0.000015998 18 6 0.000006888 -0.000036223 -0.000006162 19 6 -0.000004296 0.000026416 0.000024599 20 6 -0.000017244 -0.000025990 0.000001279 21 6 -0.000003660 0.000007396 -0.000002493 22 6 0.000009012 -0.000016996 -0.000006416 23 6 -0.000010315 -0.000002247 0.000016670 24 6 0.000001553 0.000003302 -0.000006802 25 6 0.000000862 -0.000013974 0.000002943 26 6 -0.000005726 0.000018183 0.000016880 27 6 0.000014055 -0.000012745 -0.000037340 28 6 -0.000003557 0.000007075 0.000018071 29 6 -0.000002546 -0.000034113 -0.000012435 30 6 0.000004133 0.000011066 0.000008163 31 6 -0.000003694 0.000020623 0.000021701 32 1 -0.000002062 -0.000002569 -0.000005509 33 1 0.000003833 0.000007514 -0.000006260 34 1 -0.000005604 0.000001623 0.000001502 35 1 -0.000006080 0.000008280 -0.000011426 36 1 -0.000003342 0.000006111 0.000006332 37 1 -0.000002058 -0.000006549 0.000001844 38 1 -0.000003523 -0.000009505 -0.000007755 39 1 -0.000003171 -0.000002336 0.000007068 40 1 0.000000421 0.000004110 0.000006152 41 1 0.000000966 -0.000004223 -0.000003341 42 1 0.000003213 -0.000000887 -0.000000817 43 1 0.000003159 -0.000007750 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079169 RMS 0.000019648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061728 RMS 0.000010539 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= -1.96D-07 DEPred=-1.65D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.95D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00392 0.01019 0.01063 0.01148 Eigenvalues --- 0.01441 0.01477 0.01535 0.01695 0.01780 Eigenvalues --- 0.01788 0.01816 0.01858 0.01885 0.02037 Eigenvalues --- 0.02091 0.02104 0.02116 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02340 0.02372 0.02392 0.02490 0.02512 Eigenvalues --- 0.02523 0.02553 0.02611 0.02920 0.03368 Eigenvalues --- 0.03515 0.04671 0.05727 0.05833 0.06809 Eigenvalues --- 0.08337 0.08993 0.09180 0.11314 0.12721 Eigenvalues --- 0.12867 0.15724 0.15819 0.15983 0.15989 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16063 Eigenvalues --- 0.16337 0.17815 0.17989 0.20435 0.20995 Eigenvalues --- 0.22014 0.22357 0.22967 0.23029 0.23443 Eigenvalues --- 0.23952 0.24088 0.24215 0.24584 0.24685 Eigenvalues --- 0.24998 0.25072 0.25888 0.25999 0.26551 Eigenvalues --- 0.29688 0.30062 0.30299 0.31578 0.33178 Eigenvalues --- 0.33368 0.34115 0.34434 0.34496 0.34948 Eigenvalues --- 0.35059 0.35122 0.35244 0.35287 0.35396 Eigenvalues --- 0.35439 0.35521 0.35600 0.35641 0.35703 Eigenvalues --- 0.35932 0.35967 0.37091 0.40034 0.41890 Eigenvalues --- 0.42496 0.43368 0.45665 0.46378 0.46417 Eigenvalues --- 0.46624 0.47712 0.47892 0.48635 0.49745 Eigenvalues --- 0.50459 0.51598 0.51752 0.53820 0.54410 Eigenvalues --- 0.55179 0.56517 0.57905 0.59428 0.61852 Eigenvalues --- 0.64190 0.67074 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.72771220D-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: 1.99492 -1.14735 0.24302 -0.24436 0.15377 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128273 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00002 -0.00010 -0.00001 -0.00011 3.29518 R2 3.23912 0.00001 0.00001 0.00002 0.00003 3.23915 R3 2.53567 -0.00000 0.00012 -0.00005 0.00007 2.53574 R4 2.54975 0.00002 -0.00005 0.00005 0.00000 2.54976 R5 1.84787 0.00006 0.00005 0.00004 0.00010 1.84797 R6 2.60648 -0.00004 -0.00012 -0.00003 -0.00014 2.60634 R7 2.56116 -0.00003 -0.00006 -0.00000 -0.00007 2.56109 R8 2.49875 -0.00002 0.00006 -0.00007 -0.00001 2.49874 R9 2.55176 0.00004 -0.00004 0.00005 0.00001 2.55176 R10 2.49599 0.00001 0.00005 -0.00002 0.00003 2.49602 R11 2.53396 0.00001 -0.00004 0.00005 0.00001 2.53398 R12 2.74950 -0.00002 -0.00000 -0.00003 -0.00003 2.74947 R13 2.45757 -0.00001 0.00001 -0.00001 0.00001 2.45758 R14 2.60374 0.00000 -0.00009 0.00005 -0.00004 2.60370 R15 2.18838 -0.00002 -0.00002 -0.00000 -0.00002 2.18836 R16 2.04156 0.00001 0.00001 -0.00000 0.00001 2.04157 R17 2.04160 0.00001 -0.00000 0.00001 0.00001 2.04161 R18 2.86569 -0.00000 -0.00010 0.00006 -0.00004 2.86565 R19 2.05420 -0.00000 -0.00000 -0.00001 -0.00002 2.05418 R20 2.06606 0.00001 0.00004 -0.00000 0.00004 2.06609 R21 2.94932 0.00002 0.00050 -0.00004 0.00046 2.94978 R22 2.77756 0.00001 -0.00004 0.00000 -0.00004 2.77752 R23 2.79975 0.00000 -0.00011 0.00001 -0.00009 2.79966 R24 2.78149 0.00000 -0.00008 0.00004 -0.00005 2.78144 R25 2.98055 0.00001 -0.00006 0.00001 -0.00005 2.98050 R26 2.54470 0.00001 0.00002 0.00001 0.00003 2.54472 R27 2.04656 0.00000 -0.00001 0.00000 -0.00000 2.04655 R28 2.74591 -0.00002 -0.00019 0.00002 -0.00017 2.74574 R29 2.54362 -0.00000 0.00012 -0.00004 0.00008 2.54371 R30 2.05711 0.00001 0.00001 0.00000 0.00001 2.05712 R31 2.51843 0.00001 0.00011 -0.00004 0.00007 2.51850 R32 2.79262 0.00000 -0.00002 0.00002 0.00001 2.79263 R33 2.05127 0.00000 0.00003 -0.00000 0.00002 2.05130 R34 2.58548 -0.00001 0.00002 -0.00002 0.00000 2.58549 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 2.64821 -0.00001 -0.00001 -0.00000 -0.00001 2.64820 R38 2.64701 0.00000 -0.00007 0.00002 -0.00004 2.64697 R39 2.61861 -0.00002 0.00001 -0.00002 -0.00001 2.61860 R40 2.04941 0.00001 0.00001 0.00001 0.00002 2.04943 R41 2.64600 0.00001 -0.00003 0.00002 -0.00001 2.64599 R42 2.04855 0.00001 0.00001 0.00001 0.00001 2.04856 R43 2.64384 -0.00001 -0.00003 0.00001 -0.00003 2.64381 R44 2.71738 0.00001 0.00006 -0.00003 0.00004 2.71741 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 1.55362 0.00002 -0.00007 0.00008 0.00002 1.55364 A2 1.87016 0.00000 0.00014 -0.00009 0.00005 1.87021 A3 1.79460 0.00006 -0.00002 0.00008 0.00007 1.79467 A4 1.79494 0.00001 0.00004 -0.00006 -0.00002 1.79492 A5 1.91221 -0.00000 -0.00003 0.00006 0.00003 1.91225 A6 2.09762 -0.00001 0.00006 -0.00011 -0.00005 2.09757 A7 2.27333 0.00002 -0.00003 0.00005 0.00001 2.27335 A8 1.94932 0.00001 -0.00003 0.00006 0.00002 1.94935 A9 1.99870 -0.00003 -0.00002 -0.00000 -0.00002 1.99868 A10 2.15953 0.00002 -0.00005 0.00005 -0.00000 2.15953 A11 2.12495 0.00002 0.00006 -0.00005 0.00002 2.12497 A12 1.92430 -0.00003 0.00003 -0.00009 -0.00006 1.92424 A13 2.21697 0.00001 -0.00010 0.00004 -0.00005 2.21692 A14 2.14191 0.00002 0.00007 0.00005 0.00012 2.14202 A15 1.92418 -0.00002 -0.00002 0.00000 -0.00002 1.92417 A16 1.88809 0.00001 0.00002 -0.00000 0.00002 1.88811 A17 1.90423 0.00000 -0.00004 -0.00002 -0.00006 1.90417 A18 1.96308 0.00001 0.00004 0.00002 0.00005 1.96313 A19 1.87327 0.00001 0.00002 -0.00001 0.00000 1.87327 A20 1.91043 -0.00000 -0.00002 0.00001 -0.00001 1.91042 A21 1.97949 -0.00000 0.00002 -0.00002 -0.00000 1.97949 A22 2.00587 -0.00001 -0.00007 -0.00006 -0.00013 2.00574 A23 2.00191 0.00001 0.00001 0.00003 0.00003 2.00194 A24 2.11746 0.00001 -0.00000 0.00010 0.00010 2.11756 A25 2.10842 -0.00000 0.00012 -0.00005 0.00007 2.10849 A26 2.03203 -0.00001 -0.00022 -0.00003 -0.00025 2.03178 A27 2.14723 0.00001 -0.00019 0.00010 -0.00009 2.14714 A28 1.94740 0.00000 0.00011 -0.00001 0.00010 1.94750 A29 2.07681 -0.00000 0.00021 -0.00005 0.00017 2.07698 A30 2.10644 -0.00000 0.00007 -0.00001 0.00006 2.10650 A31 2.10026 -0.00001 -0.00008 0.00001 -0.00007 2.10019 A32 2.08535 0.00001 0.00011 -0.00000 0.00011 2.08546 A33 2.09748 0.00000 -0.00003 -0.00001 -0.00003 2.09745 A34 2.10967 0.00000 -0.00016 0.00007 -0.00009 2.10958 A35 2.07441 -0.00002 -0.00002 -0.00002 -0.00004 2.07437 A36 2.08156 0.00001 0.00015 -0.00001 0.00014 2.08170 A37 2.01729 0.00001 0.00018 -0.00002 0.00016 2.01746 A38 2.06538 -0.00000 0.00002 -0.00002 0.00000 2.06538 A39 2.18095 -0.00000 -0.00019 0.00007 -0.00012 2.18083 A40 2.15371 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0.00003 2.11628 A59 2.08749 -0.00000 0.00000 -0.00001 -0.00001 2.08749 A60 2.07944 -0.00000 -0.00003 0.00001 -0.00002 2.07942 A61 2.10645 0.00000 0.00002 -0.00000 0.00002 2.10647 A62 2.10093 -0.00001 -0.00000 -0.00002 -0.00002 2.10091 A63 2.07577 0.00000 -0.00002 0.00002 0.00000 2.07577 A64 2.08700 0.00001 0.00002 0.00001 0.00003 2.08703 A65 2.10226 0.00000 -0.00000 0.00002 0.00002 2.10227 A66 2.09392 -0.00001 -0.00002 -0.00003 -0.00004 2.09388 A67 2.10022 -0.00001 -0.00004 -0.00002 -0.00006 2.10016 A68 2.09085 0.00001 0.00004 0.00000 0.00004 2.09088 A69 2.09211 0.00000 0.00000 0.00002 0.00002 2.09214 A70 2.08720 0.00001 0.00002 0.00002 0.00004 2.08725 A71 2.09344 -0.00001 -0.00000 -0.00003 -0.00003 2.09341 A72 2.10254 -0.00000 -0.00002 0.00001 -0.00001 2.10253 A73 2.10604 -0.00000 0.00001 -0.00001 -0.00001 2.10603 A74 2.07845 -0.00000 0.00001 -0.00002 -0.00001 2.07843 A75 2.09870 0.00001 -0.00002 0.00003 0.00002 2.09872 A76 3.14187 -0.00001 0.00005 -0.00008 -0.00003 3.14184 A77 3.14151 0.00000 0.00018 -0.00043 -0.00025 3.14126 D1 0.00856 0.00000 -0.00008 0.00017 0.00009 0.00865 D2 3.13728 0.00000 0.00003 0.00013 0.00015 3.13743 D3 -0.00968 -0.00000 0.00010 -0.00018 -0.00008 -0.00976 D4 3.12790 0.00000 0.00013 -0.00002 0.00012 3.12801 D5 -0.89978 0.00001 0.00050 0.00023 0.00073 -0.89905 D6 1.64296 0.00001 0.00042 0.00030 0.00073 1.64369 D7 2.86253 0.00000 0.00025 0.00031 0.00056 2.86309 D8 -0.00669 0.00000 0.00012 -0.00024 -0.00012 -0.00681 D9 3.13458 -0.00000 0.00004 -0.00009 -0.00005 3.13453 D10 0.00538 0.00000 -0.00009 0.00038 0.00030 0.00567 D11 -3.13137 0.00000 -0.00002 0.00003 0.00001 -3.13136 D12 -0.00144 0.00000 0.00004 0.00024 0.00028 -0.00116 D13 3.13445 -0.00000 -0.00047 0.00010 -0.00037 3.13408 D14 0.00513 -0.00000 -0.00010 0.00000 -0.00010 0.00504 D15 -3.13615 -0.00000 -0.00002 -0.00014 -0.00016 -3.13631 D16 -0.00265 -0.00000 0.00003 -0.00041 -0.00038 -0.00303 D17 3.13434 -0.00000 -0.00003 -0.00007 -0.00011 3.13423 D18 -3.13778 0.00000 0.00061 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-0.00000 -0.00002 0.00001 -0.00001 -0.86360 D37 2.91949 0.00000 0.00008 0.00000 0.00009 2.91958 D38 1.61539 0.00000 0.00019 -0.00004 0.00016 1.61554 D39 -0.04045 0.00001 -0.00037 0.00010 -0.00027 -0.04072 D40 -2.56038 0.00000 0.00013 -0.00000 0.00013 -2.56025 D41 2.45073 0.00000 -0.00044 0.00012 -0.00032 2.45041 D42 -0.06920 -0.00000 0.00005 0.00002 0.00007 -0.06912 D43 0.07428 0.00001 0.00037 0.00011 0.00048 0.07476 D44 2.66927 0.00001 0.00022 0.00002 0.00024 2.66952 D45 -2.39682 0.00001 0.00014 0.00018 0.00033 -2.39649 D46 0.19817 0.00000 0.00000 0.00009 0.00009 0.19826 D47 -2.87005 -0.00000 0.00107 -0.00019 0.00088 -2.86917 D48 0.28629 -0.00000 0.00099 -0.00018 0.00081 0.28709 D49 -0.28126 0.00000 0.00053 -0.00006 0.00048 -0.28079 D50 2.87507 0.00000 0.00045 -0.00005 0.00041 2.87548 D51 2.29920 0.00000 0.00120 -0.00018 0.00102 2.30022 D52 -0.82765 0.00000 0.00112 -0.00016 0.00096 -0.82670 D53 0.06202 0.00000 -0.00140 0.00026 -0.00114 0.06089 D54 3.06641 0.00000 -0.00103 0.00014 -0.00089 3.06552 D55 -2.48417 0.00000 -0.00082 0.00017 -0.00065 -2.48483 D56 0.52021 0.00000 -0.00045 0.00005 -0.00041 0.51980 D57 1.22936 0.00000 -0.00156 0.00031 -0.00125 1.22811 D58 -2.04944 0.00000 -0.00119 0.00018 -0.00100 -2.05044 D59 -0.20652 -0.00001 -0.00050 0.00002 -0.00048 -0.20699 D60 -2.55879 -0.00000 -0.00040 -0.00001 -0.00041 -2.55921 D61 2.32192 -0.00000 0.00025 -0.00011 0.00014 2.32206 D62 -0.03036 -0.00000 0.00035 -0.00015 0.00021 -0.03015 D63 3.13392 -0.00000 0.00004 -0.00017 -0.00013 3.13379 D64 -0.21013 0.00000 -0.00014 0.00005 -0.00009 -0.21023 D65 -0.02252 -0.00000 0.00012 -0.00019 -0.00006 -0.02258 D66 2.91662 -0.00000 -0.00006 0.00003 -0.00002 2.91659 D67 -2.83337 0.00000 -0.00050 0.00019 -0.00031 -2.83367 D68 0.50883 -0.00000 -0.00055 0.00002 -0.00053 0.50830 D69 0.50657 -0.00000 -0.00030 -0.00003 -0.00034 0.50623 D70 -2.43441 -0.00001 -0.00036 -0.00021 -0.00056 -2.43497 D71 -0.27096 0.00001 0.00039 0.00003 0.00042 -0.27054 D72 2.65496 0.00002 0.00048 0.00020 0.00068 2.65564 D73 2.74702 -0.00001 0.00041 -0.00016 0.00025 2.74726 D74 -0.25178 -0.00001 0.00002 -0.00004 -0.00002 -0.25180 D75 -0.11639 -0.00000 -0.00030 -0.00035 -0.00065 -0.11704 D76 3.01162 -0.00000 -0.00018 -0.00040 -0.00058 3.01104 D77 1.20326 -0.00001 0.00003 -0.00035 -0.00032 1.20294 D78 -1.95192 -0.00000 0.00015 -0.00040 -0.00025 -1.95216 D79 -2.73327 -0.00000 -0.00015 -0.00027 -0.00042 -2.73369 D80 0.39473 -0.00000 -0.00003 -0.00032 -0.00035 0.39439 D81 0.00932 0.00000 -0.00010 0.00016 0.00006 0.00938 D82 -3.13971 0.00000 -0.00003 0.00013 0.00010 -3.13961 D83 -3.12782 -0.00000 -0.00014 -0.00002 -0.00016 -3.12798 D84 0.00633 -0.00000 -0.00007 -0.00005 -0.00012 0.00621 D85 -3.02333 -0.00001 -0.00084 -0.00041 -0.00125 -3.02458 D86 0.11916 -0.00000 -0.00088 -0.00034 -0.00121 0.11794 D87 0.12602 -0.00001 -0.00091 -0.00038 -0.00129 0.12473 D88 -3.01468 -0.00001 -0.00095 -0.00031 -0.00125 -3.01594 D89 -3.13374 -0.00000 -0.00008 0.00003 -0.00006 -3.13379 D90 0.01620 -0.00000 -0.00012 -0.00002 -0.00014 0.01606 D91 0.00697 -0.00000 -0.00005 -0.00004 -0.00009 0.00688 D92 -3.12627 -0.00000 -0.00009 -0.00009 -0.00018 -3.12645 D93 3.13525 0.00000 0.00007 -0.00003 0.00004 3.13529 D94 -0.00501 -0.00000 0.00005 -0.00002 0.00003 -0.00498 D95 -0.00547 0.00000 0.00004 0.00004 0.00007 -0.00540 D96 3.13745 0.00000 0.00002 0.00005 0.00007 3.13752 D97 -0.00360 0.00000 0.00003 0.00002 0.00005 -0.00355 D98 -3.14108 -0.00000 0.00001 -0.00001 -0.00000 -3.14108 D99 3.12976 0.00000 0.00006 0.00007 0.00013 3.12989 D100 -0.00772 0.00000 0.00004 0.00004 0.00008 -0.00763 D101 -0.00134 -0.00000 0.00001 0.00001 0.00002 -0.00132 D102 -3.14069 -0.00000 -0.00001 0.00000 -0.00000 -3.14070 D103 3.13616 0.00000 0.00003 0.00004 0.00007 3.13623 D104 -0.00319 0.00000 0.00001 0.00003 0.00004 -0.00315 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 -3.14102 0.00000 -0.00000 -0.00001 -0.00002 -3.14104 D108 -0.00073 -0.00000 0.00001 -0.00002 -0.00001 -0.00073 D109 0.00064 -0.00000 -0.00000 -0.00001 -0.00001 0.00063 D110 3.14089 -0.00000 0.00002 -0.00002 -0.00000 3.14089 D111 -3.13965 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 0.000062 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007591 0.000006 NO RMS Displacement 0.001283 0.000004 NO Predicted change in Energy=-8.295031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629609 5.306156 7.291363 2 9 0 -1.108727 7.935977 3.832831 3 9 0 3.897628 9.618008 3.887729 4 8 0 3.107095 5.624084 4.902295 5 1 0 3.249116 5.387581 3.964112 6 7 0 5.263640 7.452683 0.954115 7 7 0 4.346086 6.051740 2.458255 8 7 0 4.951916 7.083108 3.084878 9 7 0 2.052061 7.542212 8.479521 10 7 0 -0.384951 9.408442 15.451114 11 6 0 4.556540 6.319175 1.182009 12 6 0 5.490324 7.907671 2.174777 13 6 0 4.937877 7.166564 4.537369 14 6 0 3.536276 6.924886 5.063379 15 6 0 2.420119 8.007483 4.926400 16 6 0 1.063284 7.516333 4.590760 17 6 0 0.120956 8.370559 4.148408 18 6 0 0.354128 9.801018 4.251264 19 6 0 1.643247 10.185116 4.200778 20 6 0 2.665487 9.346054 4.365648 21 6 0 3.072179 7.576594 6.296346 22 6 0 2.289262 6.918703 7.363163 23 6 0 0.994310 5.527644 8.867885 24 6 0 1.318022 6.766461 9.350027 25 6 0 0.951755 7.318169 10.668172 26 6 0 0.328563 6.524743 11.640765 27 6 0 -0.018777 7.057483 12.871908 28 6 0 0.260412 8.401722 13.146908 29 6 0 0.887403 9.203737 12.187229 30 6 0 1.228942 8.660285 10.957832 31 6 0 -0.096973 8.959183 14.423364 32 1 0 4.186893 5.674763 0.397627 33 1 0 6.022203 8.808419 2.444894 34 1 0 0.830126 6.466279 4.716809 35 1 0 -0.475750 10.439775 4.548412 36 1 0 3.701772 8.368024 6.690756 37 1 0 0.422741 4.742896 9.341374 38 1 0 0.117384 5.479551 11.442919 39 1 0 -0.500299 6.440035 13.621616 40 1 0 1.101877 10.243484 12.407335 41 1 0 1.714216 9.271848 10.206636 42 1 0 5.327692 8.139681 4.824969 43 1 0 5.579337 6.381668 4.947049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135746 0.000000 3 F 5.943122 5.281651 0.000000 4 O 2.826958 4.925623 4.195916 0.000000 5 H 3.701356 5.049985 4.280528 0.977902 0.000000 6 N 7.614097 7.009111 3.893676 4.856190 4.169296 7 N 5.594111 5.932520 3.868175 2.773323 1.977892 8 N 5.647105 6.165891 2.860387 2.972392 2.558786 9 N 2.567125 5.633592 5.366526 4.193907 5.144346 10 N 9.352472 11.733563 12.332731 11.738540 12.701377 11 C 6.849624 6.460353 4.317104 4.052724 3.212059 12 C 6.917547 6.804221 2.897609 4.281811 3.817798 13 C 4.689375 6.135942 2.741118 2.421606 2.518991 14 C 3.349564 4.910459 2.960681 1.379213 1.911585 15 C 3.676292 3.695100 2.419847 2.480546 2.911550 16 C 3.535374 2.338416 3.597888 2.802646 3.114825 17 C 4.641634 1.341854 3.985892 4.126559 4.326373 18 C 5.574302 2.406951 3.566797 5.044744 5.286004 19 C 5.775479 3.573147 2.345601 4.841280 5.064698 20 C 5.094471 4.064100 1.349272 3.786300 4.021364 21 C 2.868093 4.866009 3.263460 2.399352 3.203498 22 C 1.743732 5.004440 4.685268 2.898407 3.849572 23 C 1.714084 5.964445 7.068400 4.494337 5.399144 24 C 2.543162 6.139734 6.679999 4.928298 5.885449 25 C 3.988799 7.165834 7.742212 6.384415 7.345030 26 C 4.700529 8.063574 9.078330 7.344277 8.291789 27 C 6.076743 9.146839 10.129659 8.679887 9.634134 28 C 6.763478 9.425683 10.022030 9.153825 10.116380 29 C 6.301707 8.682611 8.838257 8.414940 9.368052 30 C 4.985349 7.533589 7.617446 7.029616 7.981467 31 C 8.197019 10.687843 11.286740 10.584880 11.547667 32 H 7.362008 6.705020 5.273867 4.632555 3.698879 33 H 7.419500 7.316945 2.692773 4.967561 4.658343 34 H 2.934857 2.588548 4.475527 2.434807 2.753481 35 H 6.189537 2.679874 4.498693 6.012727 6.304023 36 H 3.745614 5.612068 3.075350 3.328880 4.064791 37 H 2.444655 6.548680 8.098383 5.261907 6.108925 38 H 4.421799 8.090169 9.407336 7.192984 8.108561 39 H 6.774532 9.921106 11.144049 9.471305 10.413125 40 H 7.129437 9.150600 8.988388 9.037996 9.973888 41 H 4.922671 7.097814 6.694453 6.586526 7.510830 42 H 5.271411 6.515622 2.260300 3.356375 3.554660 43 H 4.717297 6.956117 3.797921 2.586101 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250995 0.000000 8 N 2.184927 1.350335 0.000000 9 N 8.182541 6.613600 6.141832 0.000000 10 N 15.681025 14.229004 13.667959 7.617411 0.000000 11 C 1.355273 1.320839 2.088259 7.811653 15.413282 12 C 1.322276 2.198663 1.340922 7.190619 14.595626 13 C 3.609389 2.432235 1.454954 4.899960 12.347807 14 C 4.488697 2.864411 2.437937 3.775449 11.377570 15 C 4.916550 3.691344 3.264302 3.602306 10.981835 16 C 5.556278 4.179641 4.192472 4.012582 11.118667 17 C 6.123169 5.107373 5.111438 4.813924 11.361527 18 C 6.363110 5.762612 5.466914 5.085601 11.231072 19 C 5.578015 5.237034 4.670651 5.045762 11.458048 20 C 4.687623 4.161138 3.462521 4.533662 11.497679 21 C 5.775576 4.321917 3.753727 2.409995 9.955762 22 C 7.085757 5.388903 5.041873 1.300493 8.874974 23 C 9.195689 7.252064 7.178111 2.308278 7.765427 24 C 9.302157 7.561515 7.249657 1.377818 6.863195 25 C 10.628892 8.973743 8.576881 2.459891 5.388187 26 C 11.807647 10.034078 9.741168 3.741544 4.831519 27 C 13.042005 11.336125 10.976994 4.880205 3.509044 28 C 13.213522 11.681715 11.180045 5.072797 2.596024 29 C 12.181974 10.795857 10.191670 4.226606 3.509092 30 C 10.854098 9.421460 8.850504 2.840711 4.832594 31 C 14.574854 13.090372 12.552777 6.477301 1.158030 32 H 2.151758 2.100866 3.128899 8.565155 16.169402 33 H 2.153105 3.226271 2.128801 7.333623 14.511147 34 H 5.898043 4.199391 4.475805 4.099848 11.196340 35 H 7.401506 6.846438 6.547420 5.499029 10.951749 36 H 6.015507 4.867687 4.026938 2.569668 9.722533 37 H 10.056011 8.030133 8.070549 3.351663 7.729723 38 H 11.848722 9.946533 9.787796 4.096252 5.635082 39 H 13.953997 12.176159 11.881205 5.845552 3.488812 40 H 12.501403 11.272968 10.569720 4.860807 3.488917 41 H 10.075560 8.793933 8.123591 2.467531 5.650638 42 H 3.931867 3.305205 2.070138 4.943933 12.130911 43 H 4.146113 2.797116 2.086469 5.125124 12.452689 11 12 13 14 15 11 C 0.000000 12 C 2.093051 0.000000 13 C 3.481656 2.536982 0.000000 14 C 4.058677 3.623284 1.516436 0.000000 15 C 4.629811 4.124021 2.682833 1.560957 0.000000 16 C 5.025496 5.058537 3.890714 2.586285 1.481514 17 C 5.716826 5.739303 4.980323 3.819889 2.454230 18 C 6.261296 5.854662 5.294616 4.365516 2.817959 19 C 5.704888 4.908303 4.481019 3.867394 2.423250 20 C 4.782639 3.853384 3.153319 2.665925 1.471877 21 C 5.471826 4.790028 2.596719 1.469802 1.577213 22 C 6.611101 6.176100 3.880942 2.616122 2.672149 23 C 8.508155 8.406923 6.082035 4.784155 4.870096 24 C 8.797987 8.378226 6.035321 4.829192 4.724746 25 C 10.197047 9.647999 7.314294 6.184507 5.966506 26 C 11.282891 10.870197 8.492110 7.328816 7.187198 27 C 12.575070 12.062406 9.697673 8.580741 8.365513 28 C 12.882257 12.164856 9.875650 8.846230 8.508614 29 C 11.954002 11.095759 8.892513 7.934667 7.516641 30 C 10.588693 9.791214 7.563712 6.563534 6.182493 31 C 14.281398 13.503757 11.238153 10.244422 9.870857 32 H 1.080352 3.137367 4.463956 4.873946 5.391925 33 H 3.152679 1.080373 2.872264 4.072344 4.446839 34 H 5.138348 5.500635 4.170877 2.766529 2.224257 35 H 7.323657 6.902154 6.326246 5.358730 3.800655 36 H 5.939251 4.879028 2.758358 2.181374 2.210334 37 H 9.281605 9.330397 7.024178 5.723323 5.842862 38 H 11.211483 10.984658 8.588934 7.380810 7.359215 39 H 13.428703 13.002755 10.612499 9.474832 9.305510 40 H 12.383168 11.376279 9.280016 8.418615 7.918450 41 H 9.911659 8.979462 6.853087 5.939801 5.475200 42 H 4.144885 2.665295 1.087026 2.177553 2.912344 43 H 3.901992 3.165770 1.093330 2.117243 3.553078 16 17 18 19 20 16 C 0.000000 17 C 1.346610 0.000000 18 C 2.416184 1.452984 0.000000 19 C 2.758776 2.369120 1.346071 0.000000 20 C 2.442460 2.733756 2.358486 1.332735 0.000000 21 C 2.635966 3.735470 4.064262 3.638357 2.650280 22 C 3.089726 4.140542 4.662231 4.592110 3.875394 23 C 4.717355 5.578384 6.323349 6.625334 6.135408 24 C 4.824710 5.573413 6.011240 6.189325 5.771828 25 C 6.081665 6.656206 6.906404 7.108076 6.838934 26 C 7.157209 7.719167 8.083276 8.395245 8.145449 27 C 8.364139 8.822876 9.054366 9.366585 9.208653 28 C 8.639224 8.999635 9.005515 9.226374 9.153507 29 C 7.783612 8.118145 7.976257 8.081944 8.022405 30 C 6.471142 6.905058 6.858909 6.939347 6.781655 31 C 10.005405 10.294109 10.216839 10.441865 10.437361 32 H 5.543525 6.153658 6.823971 6.424747 5.615892 33 H 5.555637 6.157791 6.031193 4.914639 3.904598 34 H 1.082989 2.110044 3.400558 3.841511 3.432925 35 H 3.304078 2.190369 1.088579 2.162371 3.331216 36 H 3.478072 4.391558 4.383071 3.706662 2.727006 37 H 5.538103 6.341759 7.176247 7.585059 7.139806 38 H 7.210777 7.846517 8.393511 8.770360 8.457568 39 H 9.228195 9.687856 9.991484 10.362076 10.204906 40 H 8.278750 8.525252 8.202219 8.224601 8.241298 41 H 5.919765 6.328738 6.131584 6.075313 5.918409 42 H 4.316085 5.255581 5.274990 4.260112 2.958656 43 H 4.670026 5.864080 6.283222 5.524124 4.197158 21 22 23 24 25 21 C 0.000000 22 C 1.477796 0.000000 23 C 3.889544 2.424073 0.000000 24 C 3.613634 2.216779 1.368180 0.000000 25 C 4.865783 3.587699 2.539453 1.475141 0.000000 26 C 6.098904 4.722014 3.020975 2.506978 1.401367 27 C 7.284333 5.974326 4.404425 3.778277 2.422053 28 C 7.450978 6.306131 5.206627 4.267192 2.792163 29 C 6.490251 5.518895 4.954103 3.765033 2.422199 30 C 5.128485 4.132678 3.773111 2.485869 1.400718 31 C 8.831959 7.726843 6.620401 5.705173 4.230157 32 H 6.297176 7.325782 9.053148 9.464020 10.892704 33 H 5.005368 6.457186 8.791928 8.601149 9.775100 34 H 2.958808 3.055643 4.259040 4.668496 6.013254 35 H 4.882713 5.288295 6.704324 6.306058 7.016671 36 H 1.085499 2.132569 4.487538 3.913948 4.948195 37 H 4.931690 3.483009 1.080145 2.212785 2.944874 38 H 6.294094 4.840725 2.720683 2.734569 2.162619 39 H 8.228849 6.868697 5.065992 4.653958 3.406231 40 H 6.952595 6.156925 5.897324 4.635035 3.406566 41 H 4.473066 3.735413 4.040988 2.677259 2.147377 42 H 2.751246 4.143100 6.476581 6.199946 7.346205 43 H 3.087765 4.117112 6.093011 6.139469 7.417736 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407522 1.400196 0.000000 29 C 2.790687 2.428241 1.399046 0.000000 30 C 2.416116 2.790961 2.407687 1.386870 0.000000 31 C 3.721617 2.455523 1.437994 2.455422 3.722540 32 H 11.917102 13.236588 13.616083 12.741076 11.365770 33 H 11.054264 12.177103 12.161280 11.019780 9.770742 34 H 6.942344 8.220450 8.668165 7.956390 6.627449 35 H 8.140999 8.996073 8.867341 7.857322 6.866821 36 H 6.267281 7.332574 7.316146 6.231397 4.940470 37 H 2.910507 4.244635 5.281614 5.311677 4.313796 38 H 1.084512 2.133171 3.385723 3.875112 3.404106 39 H 2.148944 1.084051 2.156906 3.408993 3.874987 40 H 3.874878 3.409149 2.155718 1.084214 2.150285 41 H 3.394605 3.874320 3.393504 2.147326 1.083419 42 H 8.605486 9.721580 9.746829 8.663213 7.394781 43 H 8.508639 9.726202 9.980445 9.077364 7.761930 31 32 33 34 35 31 C 0.000000 32 H 15.028646 0.000000 33 H 13.451795 4.168868 0.000000 34 H 10.064357 5.527180 6.132282 0.000000 35 H 9.992513 7.853317 7.022072 4.185970 0.000000 36 H 8.635575 6.862395 4.858569 3.969818 5.131616 37 H 6.623731 9.748221 9.769538 4.952030 7.498947 38 H 4.586594 11.772743 11.265554 6.835363 8.514098 39 H 2.674244 14.050953 13.155660 9.003682 9.915723 40 H 2.674144 13.214523 11.203537 8.572357 8.018112 41 H 4.599887 10.736378 8.889216 6.228245 6.178634 42 H 11.055667 5.194092 2.567939 4.800008 6.248749 43 H 11.343043 4.809974 3.513691 4.755542 7.300084 36 37 38 39 40 36 H 0.000000 37 H 5.560519 0.000000 38 H 6.616205 2.247754 0.000000 39 H 8.331348 4.696037 2.459834 0.000000 40 H 6.554089 6.333863 4.959273 4.302054 0.000000 41 H 4.138682 4.788319 4.296485 4.958360 2.482360 42 H 2.485340 7.482954 8.832942 10.688090 8.931728 43 H 3.242125 6.970377 8.534816 10.593087 9.519304 41 42 43 41 H 0.000000 42 H 6.580376 0.000000 43 H 7.138316 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276633 0.0637693 0.0618720 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2797225696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000450 -0.000286 0.000175 Rot= 1.000000 0.000004 -0.000006 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2229 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2234 2142. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374015 A.U. after 8 cycles NFock= 8 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 -0.000003544 0.000016445 -0.000000855 2 9 0.000016975 0.000017332 0.000003418 3 9 0.000024854 0.000000894 -0.000011378 4 8 -0.000011178 0.000015807 0.000008609 5 1 0.000003832 -0.000007023 -0.000021622 6 7 -0.000034649 -0.000002832 0.000051078 7 7 0.000011909 -0.000008538 -0.000014739 8 7 -0.000007564 0.000033391 0.000045284 9 7 0.000003119 -0.000002724 -0.000009487 10 7 0.000009019 -0.000012968 0.000003326 11 6 -0.000001521 -0.000013496 -0.000042120 12 6 0.000037154 0.000007551 -0.000031376 13 6 0.000006930 0.000008626 -0.000013283 14 6 -0.000015117 -0.000009526 0.000020141 15 6 0.000008825 0.000011283 -0.000029064 16 6 0.000013820 -0.000009284 0.000002201 17 6 -0.000029060 -0.000005470 -0.000000896 18 6 0.000007703 -0.000008040 0.000001216 19 6 0.000004920 0.000020364 0.000011688 20 6 -0.000028512 -0.000026770 0.000014362 21 6 0.000007266 0.000004577 0.000003237 22 6 0.000009900 0.000003452 -0.000001900 23 6 -0.000001743 -0.000014721 0.000006143 24 6 -0.000006291 -0.000002902 -0.000001220 25 6 -0.000002339 -0.000018463 -0.000002011 26 6 -0.000009559 0.000001490 0.000016348 27 6 0.000006198 -0.000022937 -0.000023063 28 6 0.000003393 0.000007888 0.000022626 29 6 0.000007088 -0.000015520 -0.000019765 30 6 0.000004855 0.000029603 0.000017636 31 6 -0.000012430 0.000007994 -0.000016473 32 1 -0.000003282 -0.000000238 -0.000000708 33 1 0.000000326 0.000001261 0.000002453 34 1 -0.000000442 0.000002026 0.000001176 35 1 -0.000007499 0.000000756 -0.000004195 36 1 -0.000003908 -0.000001556 0.000005102 37 1 0.000000139 -0.000001331 0.000003880 38 1 -0.000003088 -0.000003188 -0.000003344 39 1 -0.000001411 -0.000003903 0.000001951 40 1 0.000001202 0.000001662 0.000003446 41 1 -0.000001363 -0.000004409 0.000002236 42 1 0.000001793 0.000002208 0.000001457 43 1 -0.000006719 0.000001226 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051078 RMS 0.000014223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038645 RMS 0.000007655 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= -1.10D-07 DEPred=-8.30D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.44D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00322 0.00916 0.01058 0.01147 Eigenvalues --- 0.01407 0.01445 0.01565 0.01704 0.01781 Eigenvalues --- 0.01787 0.01814 0.01864 0.01927 0.02032 Eigenvalues --- 0.02089 0.02104 0.02120 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02335 0.02356 0.02389 0.02500 0.02515 Eigenvalues --- 0.02522 0.02620 0.02913 0.02922 0.03501 Eigenvalues --- 0.03772 0.04739 0.05741 0.05838 0.06806 Eigenvalues --- 0.08322 0.09059 0.09186 0.11194 0.12590 Eigenvalues --- 0.12829 0.15689 0.15811 0.15966 0.15985 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16178 Eigenvalues --- 0.16373 0.17760 0.17969 0.20387 0.21026 Eigenvalues --- 0.21996 0.22436 0.22884 0.23133 0.23444 Eigenvalues --- 0.23807 0.24130 0.24339 0.24636 0.24680 Eigenvalues --- 0.24998 0.25081 0.25980 0.26185 0.26775 Eigenvalues --- 0.29806 0.30204 0.30339 0.31828 0.33021 Eigenvalues --- 0.33386 0.34024 0.34261 0.34589 0.34965 Eigenvalues --- 0.35004 0.35109 0.35231 0.35303 0.35394 Eigenvalues --- 0.35435 0.35449 0.35624 0.35652 0.35696 Eigenvalues --- 0.35948 0.35968 0.36572 0.40236 0.41901 Eigenvalues --- 0.42486 0.43001 0.44312 0.45735 0.46440 Eigenvalues --- 0.46829 0.47773 0.48002 0.48719 0.49801 Eigenvalues --- 0.50731 0.51512 0.51729 0.53179 0.54370 Eigenvalues --- 0.55190 0.56905 0.57995 0.60498 0.62317 Eigenvalues --- 0.64000 0.65159 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.23658104D-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: 1.52927 0.25009 -1.30713 0.52777 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117936 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 -0.00000 -0.00008 0.00002 -0.00006 3.29511 R2 3.23915 0.00000 0.00003 -0.00001 0.00002 3.23917 R3 2.53574 -0.00002 0.00001 -0.00001 -0.00000 2.53574 R4 2.54976 0.00003 0.00003 0.00001 0.00005 2.54980 R5 1.84797 0.00002 0.00013 -0.00004 0.00009 1.84805 R6 2.60634 -0.00000 -0.00009 0.00001 -0.00008 2.60625 R7 2.56109 -0.00001 -0.00010 0.00005 -0.00005 2.56104 R8 2.49874 -0.00001 -0.00001 -0.00003 -0.00004 2.49870 R9 2.55176 0.00003 0.00006 -0.00002 0.00004 2.55180 R10 2.49602 0.00000 0.00005 -0.00003 0.00002 2.49604 R11 2.53398 0.00001 0.00004 0.00000 0.00004 2.53402 R12 2.74947 -0.00001 -0.00002 -0.00002 -0.00004 2.74942 R13 2.45758 -0.00000 0.00000 -0.00000 0.00000 2.45758 R14 2.60370 0.00001 -0.00004 0.00004 0.00000 2.60370 R15 2.18836 -0.00000 -0.00001 0.00000 -0.00001 2.18835 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 0.00001 2.86566 R19 2.05418 0.00000 0.00000 -0.00001 -0.00001 2.05418 R20 2.06609 -0.00000 0.00001 -0.00000 0.00000 2.06610 R21 2.94978 -0.00001 0.00028 -0.00012 0.00016 2.94994 R22 2.77752 -0.00000 -0.00003 0.00001 -0.00002 2.77751 R23 2.79966 -0.00000 -0.00005 0.00001 -0.00004 2.79962 R24 2.78144 -0.00002 -0.00007 -0.00000 -0.00007 2.78137 R25 2.98050 0.00001 0.00001 0.00001 0.00002 2.98052 R26 2.54472 0.00001 0.00004 -0.00001 0.00003 2.54475 R27 2.04655 -0.00000 -0.00001 0.00001 -0.00000 2.04655 R28 2.74574 -0.00000 -0.00010 0.00004 -0.00007 2.74568 R29 2.54371 0.00001 0.00005 -0.00001 0.00004 2.54374 R30 2.05712 0.00000 0.00002 -0.00001 0.00001 2.05713 R31 2.51850 0.00001 0.00005 -0.00001 0.00003 2.51854 R32 2.79263 -0.00000 -0.00001 0.00001 0.00001 2.79264 R33 2.05130 -0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58549 -0.00000 0.00002 -0.00002 0.00000 2.58549 R35 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04119 R36 2.78761 -0.00000 0.00001 -0.00001 0.00000 2.78761 R37 2.64820 0.00000 0.00001 -0.00000 0.00000 2.64820 R38 2.64697 0.00002 0.00001 0.00000 0.00002 2.64699 R39 2.61860 -0.00002 -0.00004 0.00000 -0.00004 2.61856 R40 2.04943 0.00000 0.00001 0.00000 0.00001 2.04944 R41 2.64599 0.00002 0.00002 0.00000 0.00002 2.64601 R42 2.04856 0.00000 0.00002 -0.00001 0.00001 2.04857 R43 2.64381 0.00000 -0.00001 0.00000 -0.00000 2.64381 R44 2.71741 -0.00001 -0.00000 -0.00001 -0.00001 2.71740 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 1.55364 0.00001 -0.00001 0.00006 0.00005 1.55369 A2 1.87021 0.00000 0.00006 -0.00002 0.00004 1.87025 A3 1.79467 0.00004 0.00017 -0.00007 0.00010 1.79476 A4 1.79492 0.00002 0.00012 -0.00012 0.00001 1.79493 A5 1.91225 -0.00001 -0.00009 0.00009 0.00000 1.91225 A6 2.09757 -0.00001 0.00001 -0.00009 -0.00009 2.09748 A7 2.27335 0.00002 0.00008 0.00001 0.00009 2.27343 A8 1.94935 0.00000 -0.00002 0.00004 0.00003 1.94938 A9 1.99868 -0.00003 -0.00016 0.00011 -0.00005 1.99864 A10 2.15953 0.00002 0.00008 -0.00003 0.00005 2.15958 A11 2.12497 0.00001 0.00008 -0.00008 0.00000 2.12497 A12 1.92424 -0.00001 -0.00005 -0.00001 -0.00006 1.92418 A13 2.21692 0.00001 -0.00004 0.00004 -0.00001 2.21691 A14 2.14202 0.00001 0.00009 -0.00003 0.00006 2.14209 A15 1.92417 -0.00001 -0.00005 0.00002 -0.00003 1.92414 A16 1.88811 0.00001 0.00006 -0.00003 0.00003 1.88814 A17 1.90417 0.00000 -0.00002 -0.00002 -0.00003 1.90414 A18 1.96313 0.00000 0.00002 0.00000 0.00003 1.96316 A19 1.87327 0.00000 -0.00002 0.00001 -0.00001 1.87326 A20 1.91042 -0.00000 -0.00000 0.00001 0.00001 1.91043 A21 1.97949 0.00001 0.00003 0.00001 0.00004 1.97953 A22 2.00574 -0.00000 -0.00006 -0.00004 -0.00010 2.00564 A23 2.00194 0.00000 0.00002 0.00004 0.00006 2.00200 A24 2.11756 -0.00001 -0.00000 -0.00003 -0.00003 2.11754 A25 2.10849 -0.00001 0.00002 -0.00001 0.00002 2.10851 A26 2.03178 -0.00000 -0.00013 0.00004 -0.00009 2.03169 A27 2.14714 -0.00000 -0.00006 0.00001 -0.00005 2.14709 A28 1.94750 0.00001 0.00007 -0.00002 0.00005 1.94755 A29 2.07698 -0.00000 0.00008 -0.00003 0.00005 2.07704 A30 2.10650 -0.00000 0.00003 -0.00001 0.00003 2.10653 A31 2.10019 -0.00001 -0.00009 0.00003 -0.00006 2.10013 A32 2.08546 0.00000 0.00009 -0.00003 0.00006 2.08552 A33 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09744 A34 2.10958 0.00001 -0.00003 0.00003 0.00000 2.10958 A35 2.07437 -0.00001 -0.00008 0.00002 -0.00006 2.07431 A36 2.08170 -0.00000 0.00011 -0.00004 0.00007 2.08177 A37 2.01746 0.00001 0.00010 -0.00002 0.00008 2.01754 A38 2.06538 -0.00001 -0.00001 -0.00002 -0.00004 2.06534 A39 2.18083 0.00000 -0.00005 0.00004 -0.00001 2.18083 A40 2.15350 -0.00001 -0.00014 0.00003 -0.00012 2.15338 A41 2.06063 -0.00001 -0.00003 -0.00000 -0.00003 2.06060 A42 2.12907 0.00000 -0.00006 0.00000 -0.00006 2.12902 A43 2.08498 0.00001 0.00011 -0.00002 0.00009 2.08507 A44 2.18397 0.00000 -0.00009 0.00007 -0.00001 2.18396 A45 2.03190 0.00000 0.00002 -0.00002 0.00000 2.03190 A46 2.12896 0.00000 0.00012 -0.00002 0.00010 2.12906 A47 1.93499 0.00000 -0.00005 0.00004 -0.00002 1.93497 A48 1.94933 -0.00000 -0.00003 -0.00003 -0.00006 1.94927 A49 1.99294 -0.00001 0.00004 -0.00008 -0.00004 1.99291 A50 2.19246 -0.00000 -0.00002 0.00005 0.00003 2.19249 A51 2.09772 0.00001 -0.00002 0.00003 0.00001 2.09772 A52 1.93202 -0.00001 -0.00001 -0.00004 -0.00005 1.93197 A53 2.10067 0.00001 -0.00004 0.00004 0.00001 2.10068 A54 2.25049 0.00000 0.00005 -0.00001 0.00004 2.25053 A55 1.99676 0.00000 0.00000 0.00001 0.00001 1.99677 A56 2.07861 0.00000 -0.00001 0.00001 -0.00000 2.07860 A57 2.20780 -0.00001 0.00001 -0.00002 -0.00001 2.20779 A58 2.11628 -0.00000 0.00001 -0.00000 0.00001 2.11629 A59 2.08749 0.00000 0.00000 -0.00001 -0.00000 2.08749 A60 2.07942 0.00000 -0.00001 0.00001 -0.00000 2.07941 A61 2.10647 -0.00000 0.00001 -0.00001 0.00000 2.10647 A62 2.10091 0.00000 -0.00003 0.00001 -0.00001 2.10090 A63 2.07577 0.00000 0.00001 -0.00000 0.00001 2.07578 A64 2.08703 0.00000 0.00002 -0.00000 0.00002 2.08704 A65 2.10227 0.00000 0.00003 -0.00001 0.00002 2.10229 A66 2.09388 -0.00000 -0.00005 0.00002 -0.00003 2.09385 A67 2.10016 -0.00000 -0.00005 0.00002 -0.00003 2.10013 A68 2.09088 0.00000 0.00003 -0.00001 0.00001 2.09090 A69 2.09214 -0.00000 0.00002 -0.00001 0.00002 2.09215 A70 2.08725 0.00000 0.00005 -0.00002 0.00003 2.08728 A71 2.09341 -0.00000 -0.00004 0.00001 -0.00003 2.09338 A72 2.10253 0.00000 -0.00001 0.00001 -0.00000 2.10253 A73 2.10603 -0.00000 -0.00002 0.00001 -0.00001 2.10602 A74 2.07843 0.00000 -0.00002 0.00000 -0.00001 2.07842 A75 2.09872 0.00000 0.00004 -0.00001 0.00003 2.09875 A76 3.14184 -0.00001 -0.00013 -0.00000 -0.00013 3.14171 A77 3.14126 0.00002 0.00009 0.00044 0.00053 3.14179 D1 0.00865 -0.00000 -0.00000 -0.00005 -0.00005 0.00859 D2 3.13743 -0.00000 0.00006 -0.00004 0.00003 3.13746 D3 -0.00976 0.00000 0.00003 0.00004 0.00006 -0.00970 D4 3.12801 0.00000 0.00010 0.00006 0.00017 3.12818 D5 -0.89905 0.00000 0.00055 0.00016 0.00071 -0.89834 D6 1.64369 -0.00000 0.00051 0.00007 0.00058 1.64426 D7 2.86309 0.00000 0.00044 0.00010 0.00054 2.86363 D8 -0.00681 0.00001 0.00006 -0.00003 0.00003 -0.00678 D9 3.13453 0.00000 0.00001 0.00012 0.00013 3.13466 D10 0.00567 -0.00001 0.00003 -0.00028 -0.00025 0.00543 D11 -3.13136 0.00000 -0.00005 0.00010 0.00005 -3.13131 D12 -0.00116 -0.00001 0.00014 -0.00047 -0.00033 -0.00149 D13 3.13408 -0.00001 -0.00027 -0.00024 -0.00051 3.13357 D14 0.00504 -0.00000 -0.00013 0.00031 0.00018 0.00522 D15 -3.13631 0.00000 -0.00007 0.00016 0.00009 -3.13622 D16 -0.00303 0.00001 -0.00011 0.00049 0.00038 -0.00265 D17 3.13423 0.00000 -0.00003 0.00013 0.00010 3.13433 D18 -3.13743 0.00001 0.00036 0.00023 0.00059 -3.13684 D19 -0.00017 -0.00000 0.00043 -0.00012 0.00031 0.00014 D20 -0.82652 -0.00000 -0.00040 -0.00032 -0.00071 -0.82724 D21 -2.97978 -0.00000 -0.00043 -0.00032 -0.00075 -2.98053 D22 1.22648 -0.00001 -0.00046 -0.00031 -0.00076 1.22572 D23 2.30723 0.00000 -0.00090 -0.00004 -0.00094 2.30629 D24 0.15398 0.00000 -0.00094 -0.00004 -0.00098 0.15300 D25 -1.92295 -0.00000 -0.00096 -0.00003 -0.00099 -1.92394 D26 -0.00493 0.00000 -0.00002 0.00004 0.00002 -0.00490 D27 -3.13448 0.00000 -0.00008 0.00003 -0.00005 -3.13453 D28 -0.00293 0.00000 0.00004 -0.00001 0.00003 -0.00290 D29 -3.13771 -0.00000 -0.00003 -0.00002 -0.00005 -3.13776 D30 1.20839 -0.00001 -0.00036 0.00006 -0.00030 1.20809 D31 -1.29161 0.00000 -0.00030 0.00017 -0.00014 -1.29175 D32 -2.59565 -0.00000 -0.00024 0.00014 -0.00010 -2.59575 D33 -2.96586 -0.00001 -0.00030 0.00004 -0.00027 -2.96612 D34 0.81732 0.00000 -0.00024 0.00014 -0.00010 0.81722 D35 -0.48672 -0.00000 -0.00018 0.00012 -0.00006 -0.48678 D36 -0.86360 -0.00000 -0.00030 0.00006 -0.00024 -0.86384 D37 2.91958 0.00000 -0.00024 0.00017 -0.00007 2.91951 D38 1.61554 0.00000 -0.00018 0.00015 -0.00004 1.61550 D39 -0.04072 0.00000 -0.00012 0.00012 0.00000 -0.04071 D40 -2.56025 0.00000 0.00008 0.00007 0.00015 -2.56010 D41 2.45041 0.00000 -0.00016 0.00004 -0.00012 2.45029 D42 -0.06912 -0.00000 0.00004 -0.00002 0.00003 -0.06910 D43 0.07476 0.00000 0.00034 -0.00002 0.00032 0.07508 D44 2.66952 0.00000 0.00012 0.00003 0.00015 2.66966 D45 -2.39649 -0.00000 0.00021 -0.00010 0.00012 -2.39637 D46 0.19826 -0.00000 -0.00001 -0.00004 -0.00005 0.19821 D47 -2.86917 -0.00000 0.00043 -0.00014 0.00029 -2.86888 D48 0.28709 0.00000 0.00046 -0.00016 0.00031 0.28740 D49 -0.28079 0.00000 0.00021 -0.00008 0.00013 -0.28066 D50 2.87548 0.00000 0.00025 -0.00010 0.00015 2.87562 D51 2.30022 0.00000 0.00052 -0.00017 0.00035 2.30057 D52 -0.82670 0.00000 0.00056 -0.00020 0.00037 -0.82633 D53 0.06089 0.00000 -0.00049 0.00027 -0.00021 0.06067 D54 3.06552 0.00000 -0.00033 0.00010 -0.00023 3.06529 D55 -2.48483 0.00000 -0.00023 0.00020 -0.00003 -2.48486 D56 0.51980 0.00000 -0.00008 0.00003 -0.00005 0.51976 D57 1.22811 0.00000 -0.00057 0.00030 -0.00027 1.22784 D58 -2.05044 0.00000 -0.00042 0.00013 -0.00028 -2.05073 D59 -0.20699 0.00000 -0.00014 0.00001 -0.00014 -0.20713 D60 -2.55921 -0.00000 -0.00017 0.00003 -0.00013 -2.55934 D61 2.32206 0.00000 0.00021 -0.00010 0.00011 2.32217 D62 -0.03015 0.00000 0.00019 -0.00007 0.00012 -0.03003 D63 3.13379 -0.00000 -0.00001 -0.00004 -0.00005 3.13374 D64 -0.21023 0.00000 -0.00003 0.00004 0.00002 -0.21021 D65 -0.02258 -0.00000 -0.00005 -0.00002 -0.00007 -0.02265 D66 2.91659 -0.00000 -0.00006 0.00006 0.00000 2.91659 D67 -2.83367 0.00000 -0.00028 0.00013 -0.00015 -2.83382 D68 0.50830 -0.00000 -0.00048 0.00013 -0.00035 0.50795 D69 0.50623 -0.00000 -0.00027 0.00005 -0.00022 0.50601 D70 -2.43497 -0.00001 -0.00047 0.00004 -0.00042 -2.43540 D71 -0.27054 0.00000 0.00042 -0.00011 0.00031 -0.27023 D72 2.65564 0.00000 0.00064 -0.00011 0.00053 2.65617 D73 2.74726 -0.00000 -0.00006 -0.00011 -0.00018 2.74709 D74 -0.25180 -0.00000 -0.00023 0.00006 -0.00017 -0.25197 D75 -0.11704 -0.00000 -0.00065 -0.00011 -0.00076 -0.11780 D76 3.01104 0.00000 -0.00058 -0.00010 -0.00068 3.01035 D77 1.20294 -0.00001 -0.00047 -0.00016 -0.00063 1.20232 D78 -1.95216 -0.00001 -0.00039 -0.00015 -0.00055 -1.95271 D79 -2.73369 -0.00000 -0.00045 -0.00016 -0.00062 -2.73431 D80 0.39439 -0.00000 -0.00038 -0.00015 -0.00053 0.39385 D81 0.00938 -0.00000 -0.00004 -0.00002 -0.00007 0.00932 D82 -3.13961 -0.00000 0.00003 -0.00002 0.00001 -3.13960 D83 -3.12798 -0.00000 -0.00013 -0.00005 -0.00018 -3.12816 D84 0.00621 -0.00000 -0.00005 -0.00005 -0.00010 0.00611 D85 -3.02458 -0.00000 -0.00085 -0.00031 -0.00116 -3.02574 D86 0.11794 -0.00000 -0.00087 -0.00025 -0.00112 0.11682 D87 0.12473 -0.00001 -0.00092 -0.00032 -0.00124 0.12349 D88 -3.01594 -0.00001 -0.00095 -0.00025 -0.00120 -3.01714 D89 -3.13379 -0.00000 -0.00008 0.00004 -0.00004 -3.13383 D90 0.01606 -0.00000 -0.00014 0.00000 -0.00013 0.01593 D91 0.00688 -0.00000 -0.00006 -0.00002 -0.00008 0.00680 D92 -3.12645 -0.00000 -0.00011 -0.00006 -0.00018 -3.12663 D93 3.13529 0.00000 0.00007 -0.00005 0.00002 3.13531 D94 -0.00498 0.00000 0.00005 -0.00003 0.00002 -0.00496 D95 -0.00540 0.00000 0.00004 0.00002 0.00006 -0.00533 D96 3.13752 0.00000 0.00003 0.00004 0.00006 3.13758 D97 -0.00355 0.00000 0.00003 0.00002 0.00005 -0.00350 D98 -3.14108 -0.00000 0.00001 -0.00002 -0.00001 -3.14110 D99 3.12989 0.00000 0.00008 0.00006 0.00015 3.13004 D100 -0.00763 0.00000 0.00006 0.00002 0.00008 -0.00755 D101 -0.00132 -0.00000 0.00001 -0.00002 -0.00001 -0.00132 D102 -3.14070 -0.00000 -0.00000 -0.00004 -0.00004 -3.14074 D103 3.13623 0.00000 0.00004 0.00002 0.00006 3.13629 D104 -0.00315 -0.00000 0.00003 0.00000 0.00003 -0.00312 D105 0.00277 0.00000 -0.00003 0.00002 -0.00001 0.00276 D106 -3.14011 -0.00000 -0.00002 -0.00001 -0.00003 -3.14014 D107 -3.14104 0.00000 -0.00001 0.00004 0.00002 -3.14101 D108 -0.00073 0.00000 -0.00001 0.00001 0.00001 -0.00073 D109 0.00063 -0.00000 -0.00000 -0.00002 -0.00002 0.00061 D110 3.14089 -0.00000 0.00002 -0.00003 -0.00002 3.14087 D111 -3.13966 0.00000 -0.00001 0.00001 -0.00000 -3.13967 D112 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005856 0.000006 NO RMS Displacement 0.001179 0.000004 NO Predicted change in Energy=-5.399624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628801 5.306680 7.291144 2 9 0 -1.108566 7.935032 3.831142 3 9 0 3.897343 9.618196 3.887765 4 8 0 3.107222 5.624391 4.902405 5 1 0 3.250031 5.387636 3.964357 6 7 0 5.263034 7.452831 0.954493 7 7 0 4.347443 6.051091 2.459011 8 7 0 4.952193 7.083294 3.085346 9 7 0 2.051811 7.542402 8.479608 10 7 0 -0.383307 9.407661 15.452134 11 6 0 4.557208 6.318619 1.182661 12 6 0 5.489700 7.908202 2.174992 13 6 0 4.937841 7.167140 4.537790 14 6 0 3.536183 6.925211 5.063552 15 6 0 2.419768 8.007613 4.926167 16 6 0 1.063204 7.516030 4.590159 17 6 0 0.120892 8.369948 4.147136 18 6 0 0.353671 9.800468 4.249552 19 6 0 1.642721 10.184953 4.199713 20 6 0 2.665038 9.346085 4.365239 21 6 0 3.071651 7.577008 6.296298 22 6 0 2.288784 6.919048 7.363114 23 6 0 0.993756 5.527953 8.867809 24 6 0 1.317730 6.766652 9.350080 25 6 0 0.951769 7.318203 10.668377 26 6 0 0.327303 6.525111 11.640425 27 6 0 -0.019684 7.057694 12.871714 28 6 0 0.261082 8.401470 13.147436 29 6 0 0.889304 9.203141 12.188278 30 6 0 1.230503 8.659859 10.958723 31 6 0 -0.095978 8.958781 14.424042 32 1 0 4.188056 5.673693 0.398464 33 1 0 6.020708 8.809561 2.444788 34 1 0 0.830179 6.465981 4.716472 35 1 0 -0.476614 10.439149 4.545745 36 1 0 3.700983 8.368634 6.690740 37 1 0 0.422233 4.743154 9.341278 38 1 0 0.114765 5.480301 11.441979 39 1 0 -0.502212 6.440514 13.621005 40 1 0 1.104976 10.242533 12.408929 41 1 0 1.716708 9.271167 10.207924 42 1 0 5.327360 8.140419 4.825233 43 1 0 5.579408 6.382490 4.947779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135468 0.000000 3 F 5.942932 5.281607 0.000000 4 O 2.827143 4.925397 4.195744 0.000000 5 H 3.701682 5.050183 4.280481 0.977947 0.000000 6 N 7.613590 7.007490 3.893328 4.855588 4.168513 7 N 5.594164 5.932960 3.868872 2.773156 1.977512 8 N 5.647125 6.165588 2.860475 2.972208 2.558373 9 N 2.567068 5.634747 5.366557 4.193929 5.144535 10 N 9.352454 11.736358 12.333001 11.738556 12.701605 11 C 6.849317 6.459740 4.317433 4.052272 3.211429 12 C 6.917331 6.802989 2.897115 4.281446 3.817224 13 C 4.689564 6.135800 2.740957 2.421608 2.518762 14 C 3.349614 4.910424 2.960588 1.379170 1.911609 15 C 3.676110 3.695063 2.419811 2.480505 2.911819 16 C 3.535032 2.338430 3.597889 2.802465 3.115109 17 C 4.641356 1.341854 3.985847 4.126340 4.326558 18 C 5.574170 2.406876 3.566752 5.044589 5.286144 19 C 5.775352 3.573173 2.345601 4.841205 5.064888 20 C 5.094262 4.064039 1.349296 3.786170 4.021473 21 C 2.868087 4.866147 3.263318 2.399358 3.203610 22 C 1.743700 5.004902 4.685180 2.898460 3.849775 23 C 1.714094 5.965049 7.068362 4.494493 5.399472 24 C 2.543129 6.140904 6.680015 4.928373 5.885702 25 C 3.988773 7.167513 7.742291 6.384467 7.345270 26 C 4.700502 8.064397 9.078331 7.344397 8.292057 27 C 6.076703 9.148078 10.129690 8.679965 9.634373 28 C 6.763471 9.427981 10.022191 9.153863 10.116617 29 C 6.301682 8.685696 8.838500 8.414901 9.368244 30 C 4.985338 7.536513 7.617669 7.029589 7.981672 31 C 8.197009 10.690319 11.286920 10.584905 11.547894 32 H 7.361624 6.704561 5.274357 4.632075 3.698285 33 H 7.419311 7.315280 2.691608 4.967252 4.657822 34 H 2.934401 2.588562 4.475568 2.434701 2.753941 35 H 6.189687 2.679668 4.498711 6.012735 6.304259 36 H 3.745663 5.612226 3.075164 3.328899 4.064834 37 H 2.444672 6.549277 8.098347 5.262066 6.109261 38 H 4.421752 8.089937 9.407243 7.193163 8.108842 39 H 6.774506 9.921828 11.144043 9.471433 10.413391 40 H 7.129430 9.154384 8.988734 9.037927 9.974070 41 H 4.922651 7.101463 6.694774 6.586428 7.510993 42 H 5.271634 6.515485 2.260005 3.356392 3.554464 43 H 4.717628 6.956023 3.797732 2.586209 2.717139 6 7 8 9 10 6 N 0.000000 7 N 2.250946 0.000000 8 N 2.184883 1.350356 0.000000 9 N 8.182135 6.613738 6.141747 0.000000 10 N 15.680693 14.229118 13.667761 7.617421 0.000000 11 C 1.355246 1.320849 2.088289 7.811536 15.413265 12 C 1.322255 2.198699 1.340945 7.190346 14.595310 13 C 3.609347 2.432172 1.454933 4.899788 12.347366 14 C 4.488292 2.864588 2.437904 3.775410 11.377504 15 C 4.915907 3.691987 3.264378 3.602605 10.982411 16 C 5.555235 4.180199 4.192369 4.013210 11.119944 17 C 6.121740 5.107896 5.111198 4.814934 11.363716 18 C 6.361655 5.763166 5.466701 5.086837 11.233667 19 C 5.576971 5.237783 4.670622 5.046576 11.459754 20 C 4.686916 4.161872 3.462576 4.534022 11.498497 21 C 5.775159 4.322134 3.753719 2.410003 9.955770 22 C 7.085303 5.389031 5.041828 1.300494 8.874993 23 C 9.195241 7.252143 7.178104 2.308286 7.765422 24 C 9.301729 7.561615 7.249585 1.377819 6.863200 25 C 10.628485 8.973844 8.576768 2.459892 5.388190 26 C 11.807255 10.034171 9.741178 3.741600 4.831479 27 C 13.041603 11.336200 10.976940 4.880228 3.509007 28 C 13.213149 11.681826 11.179882 5.072802 2.596014 29 C 12.181586 10.795962 10.191379 4.226548 3.509148 30 C 10.853702 9.421576 8.850231 2.840645 4.832632 31 C 14.574486 13.090478 12.552590 6.477300 1.158026 32 H 2.151762 2.100877 3.128932 8.565075 16.169504 33 H 2.153082 3.226325 2.128858 7.333273 14.510692 34 H 5.897166 4.199930 4.475785 4.100275 11.197342 35 H 7.399916 6.846973 6.547250 5.500850 10.955455 36 H 6.015250 4.867900 4.026971 2.569529 9.722295 37 H 10.055539 8.030166 8.070531 3.351685 7.729753 38 H 11.848330 9.946612 9.787932 4.096346 5.635030 39 H 13.953615 12.176244 11.881237 5.845609 3.488715 40 H 12.501039 11.273094 10.569346 4.860737 3.488996 41 H 10.075155 8.794049 8.123193 2.467387 5.650702 42 H 3.931863 3.305229 2.070138 4.943815 12.130484 43 H 4.146331 2.796700 2.086428 5.124759 12.451791 11 12 13 14 15 11 C 0.000000 12 C 2.093093 0.000000 13 C 3.481632 2.537033 0.000000 14 C 4.058542 3.623021 1.516444 0.000000 15 C 4.629815 4.123509 2.682894 1.561041 0.000000 16 C 5.025227 5.057736 3.890666 2.586270 1.481493 17 C 5.716377 5.738176 4.980196 3.819855 2.454181 18 C 6.260896 5.853483 5.294536 4.365556 2.817959 19 C 5.704855 4.907375 4.480993 3.867471 2.423293 20 C 4.782747 3.852714 3.153285 2.665927 1.471838 21 C 5.471719 4.789761 2.596730 1.469793 1.577223 22 C 6.610920 6.175832 3.880916 2.616109 2.672236 23 C 8.507928 8.406717 6.082089 4.784207 4.870192 24 C 8.797823 8.377969 6.035208 4.829182 4.724985 25 C 10.196920 9.647721 7.314075 6.184473 5.966849 26 C 11.282711 10.870037 8.492155 7.328864 7.187315 27 C 12.574901 12.062195 9.697594 8.580742 8.365704 28 C 12.882189 12.164551 9.875305 8.846174 8.509073 29 C 11.953979 11.095333 8.891902 7.934523 7.517305 30 C 10.588662 9.790795 7.563131 6.563398 6.183164 31 C 14.281343 13.503435 11.237762 10.244353 9.871339 32 H 1.080355 3.137412 4.463919 4.873836 5.392042 33 H 3.152711 1.080373 2.872421 4.072047 4.446024 34 H 5.138120 5.500024 4.170904 2.766552 2.224274 35 H 7.323146 6.900947 6.326328 5.358957 3.800805 36 H 5.939244 4.878882 2.758369 2.181369 2.210332 37 H 9.281332 9.330188 7.024238 5.723373 5.842948 38 H 11.211230 10.984611 8.589256 7.380935 7.359087 39 H 13.428514 13.002628 10.612585 9.474891 9.305588 40 H 12.383218 11.375780 9.279209 8.418429 7.919298 41 H 9.911677 8.978927 6.852229 5.939575 5.476114 42 H 4.144927 2.665344 1.087023 2.177577 2.912373 43 H 3.901934 3.166101 1.093333 2.117243 3.553141 16 17 18 19 20 16 C 0.000000 17 C 1.346624 0.000000 18 C 2.416217 1.452949 0.000000 19 C 2.758883 2.369171 1.346092 0.000000 20 C 2.442450 2.733695 2.358445 1.332752 0.000000 21 C 2.635999 3.735589 4.064524 3.638528 2.650275 22 C 3.089938 4.140940 4.662780 4.592455 3.875479 23 C 4.717580 5.578851 6.323954 6.625702 6.135508 24 C 4.825267 5.574370 6.012391 6.190048 5.772119 25 C 6.082458 6.657560 6.908016 7.109099 6.839382 26 C 7.157494 7.719806 8.084162 8.395771 8.145627 27 C 8.364620 8.823833 9.055600 9.367334 9.208941 28 C 8.640277 9.001446 9.007669 9.227757 9.154140 29 C 7.785114 8.120630 7.979166 8.083859 8.023317 30 C 6.472630 6.907459 6.861691 6.941185 6.782538 31 C 10.006522 10.296045 10.219142 10.443346 10.438042 32 H 5.543394 6.153386 6.823757 6.424927 5.616169 33 H 5.554519 6.156222 6.029459 4.913067 3.903397 34 H 1.082987 2.110053 3.400570 3.841617 3.432940 35 H 3.304184 2.190318 1.088585 2.162392 3.331268 36 H 3.478111 4.391694 4.383383 3.706841 2.727004 37 H 5.538304 6.342203 7.176823 7.585411 7.139896 38 H 7.210490 7.846326 8.393565 8.770338 8.457448 39 H 9.228404 9.688403 9.992295 10.362543 10.205048 40 H 8.280623 8.528318 8.205810 8.227011 8.242473 41 H 5.921727 6.331822 6.135163 6.077753 5.919620 42 H 4.316034 5.255455 5.274917 4.260042 2.958578 43 H 4.670000 5.863993 6.283185 5.524113 4.197119 21 22 23 24 25 21 C 0.000000 22 C 1.477799 0.000000 23 C 3.889594 2.424118 0.000000 24 C 3.613655 2.216800 1.368181 0.000000 25 C 4.865795 3.587715 2.539450 1.475142 0.000000 26 C 6.098986 4.722074 3.020908 2.506984 1.401367 27 C 7.284376 5.974355 4.404364 3.778265 2.422040 28 C 7.450982 6.306150 5.206642 4.267206 2.792176 29 C 6.490176 5.518862 4.954133 3.765023 2.422188 30 C 5.128411 4.132648 3.773170 2.485875 1.400727 31 C 8.831953 7.726856 6.620410 5.705181 4.230164 32 H 6.297095 7.325605 9.052877 9.463866 10.892616 33 H 5.005022 6.456874 8.791723 8.600845 9.774749 34 H 2.958788 3.055735 4.259137 4.668879 6.013837 35 H 4.883285 5.289245 6.705376 6.307816 7.019060 36 H 1.085502 2.132532 4.487558 3.913864 4.948048 37 H 4.931739 3.483053 1.080149 2.212812 2.944907 38 H 6.294235 4.840815 2.720524 2.734568 2.162618 39 H 8.228939 6.868758 5.065921 4.653961 3.406230 40 H 6.952488 6.156882 5.897387 4.635037 3.406567 41 H 4.472903 3.735328 4.041067 2.677252 2.147375 42 H 2.751306 4.143131 6.476691 6.199888 7.346031 43 H 3.087753 4.117031 6.093034 6.139196 7.417267 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407528 1.400209 0.000000 29 C 2.790669 2.428227 1.399044 0.000000 30 C 2.416121 2.790957 2.407698 1.386859 0.000000 31 C 3.721618 2.455540 1.437989 2.455429 3.722545 32 H 11.916879 13.236408 13.616100 12.741212 11.365886 33 H 11.054108 12.176870 12.160859 11.019157 9.770136 34 H 6.942442 8.220727 8.668975 7.957602 6.628654 35 H 8.142510 8.998043 8.870480 7.861410 6.870692 36 H 6.267350 7.332555 7.315936 6.230960 4.940016 37 H 2.910406 4.244569 5.281674 5.311784 4.313932 38 H 1.084518 2.133163 3.385737 3.875101 3.404115 39 H 2.148941 1.084057 2.156903 3.408978 3.874989 40 H 3.874868 3.409140 2.155706 1.084222 2.150282 41 H 3.394604 3.874313 3.393517 2.147331 1.083417 42 H 8.605617 9.721576 9.746506 8.662572 7.394170 43 H 8.508611 9.725969 9.979742 9.076232 7.760852 31 32 33 34 35 31 C 0.000000 32 H 15.028692 0.000000 33 H 13.451343 4.168899 0.000000 34 H 10.065224 5.527047 6.131436 0.000000 35 H 9.995855 7.852940 7.020311 4.186039 0.000000 36 H 8.635343 6.862411 4.858359 3.969804 5.132286 37 H 6.623787 9.747884 9.769348 4.952108 7.499961 38 H 4.586604 11.772354 11.265593 6.834898 8.514572 39 H 2.674241 14.050701 13.155557 9.003700 9.917161 40 H 2.674134 13.214800 11.202764 8.573899 8.023076 41 H 4.599899 10.736614 8.888406 6.229851 6.183455 42 H 11.055290 5.194134 2.568073 4.800022 6.248871 43 H 11.342259 4.809835 3.514311 4.755591 7.300241 36 37 38 39 40 36 H 0.000000 37 H 5.560545 0.000000 38 H 6.616472 2.247414 0.000000 39 H 8.331450 4.695923 2.459841 0.000000 40 H 6.553505 6.334019 4.959270 4.302038 0.000000 41 H 4.137933 4.788491 4.296485 4.958359 2.482376 42 H 2.485418 7.483070 8.833386 10.688273 8.930837 43 H 3.242093 6.970416 8.535274 10.593125 9.517837 41 42 43 41 H 0.000000 42 H 6.579419 0.000000 43 H 7.136808 1.780130 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276375 0.0637643 0.0618713 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2655061257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000052 -0.000106 0.000049 Rot= 1.000000 0.000001 -0.000008 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1934 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2808 1248. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374020 A.U. after 7 cycles NFock= 7 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 -0.000001902 -0.000008459 -0.000003075 2 9 0.000014295 0.000011688 0.000004243 3 9 0.000011046 0.000005753 -0.000003267 4 8 -0.000002458 -0.000014341 -0.000005733 5 1 -0.000002537 0.000002042 0.000009288 6 7 0.000004879 0.000001232 0.000005163 7 7 -0.000018107 0.000025180 -0.000019556 8 7 0.000023138 0.000009151 0.000030077 9 7 0.000004454 0.000004941 -0.000003014 10 7 -0.000009898 0.000001279 0.000004868 11 6 0.000005727 -0.000026507 -0.000014886 12 6 -0.000020010 0.000011131 -0.000014475 13 6 0.000021861 -0.000001801 -0.000002659 14 6 -0.000023167 0.000018310 0.000011317 15 6 0.000019759 -0.000007488 -0.000026078 16 6 0.000001955 0.000010282 0.000003683 17 6 -0.000025335 -0.000017002 -0.000006833 18 6 0.000005560 0.000008474 0.000004957 19 6 0.000007809 0.000013411 -0.000000638 20 6 -0.000023557 -0.000015331 0.000013390 21 6 0.000008337 -0.000002683 0.000005993 22 6 -0.000001144 0.000010486 0.000002306 23 6 0.000001567 -0.000008295 -0.000010148 24 6 -0.000001924 -0.000001729 0.000001846 25 6 -0.000001671 -0.000007846 -0.000003512 26 6 -0.000004415 -0.000007911 0.000003162 27 6 -0.000002775 -0.000011948 -0.000000420 28 6 -0.000008442 0.000004951 0.000003824 29 6 0.000004682 0.000001904 -0.000008928 30 6 0.000005362 0.000013895 0.000010902 31 6 0.000020726 -0.000015825 -0.000008520 32 1 -0.000001153 0.000002612 -0.000000135 33 1 -0.000001618 -0.000001721 0.000006407 34 1 0.000002298 0.000002328 -0.000000742 35 1 -0.000003467 -0.000001891 0.000001826 36 1 -0.000002752 -0.000003495 0.000002265 37 1 0.000001803 0.000001396 0.000000127 38 1 -0.000002097 0.000001166 0.000000529 39 1 -0.000000214 -0.000003618 -0.000002000 40 1 0.000000611 -0.000002679 0.000000987 41 1 -0.000001123 -0.000003215 0.000003663 42 1 0.000000821 -0.000001290 0.000003420 43 1 -0.000006924 0.000003469 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030077 RMS 0.000010069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019342 RMS 0.000005105 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= -5.25D-08 DEPred=-5.40D-08 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.18D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00269 0.00815 0.01060 0.01160 Eigenvalues --- 0.01425 0.01444 0.01600 0.01707 0.01782 Eigenvalues --- 0.01788 0.01811 0.01864 0.02017 0.02036 Eigenvalues --- 0.02088 0.02107 0.02127 0.02151 0.02153 Eigenvalues --- 0.02182 0.02184 0.02206 0.02208 0.02213 Eigenvalues --- 0.02332 0.02378 0.02417 0.02502 0.02516 Eigenvalues --- 0.02540 0.02640 0.02927 0.03436 0.03577 Eigenvalues --- 0.04656 0.05119 0.05742 0.05928 0.06840 Eigenvalues --- 0.08286 0.09069 0.09190 0.11019 0.12627 Eigenvalues --- 0.12800 0.15492 0.15815 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16053 0.16258 Eigenvalues --- 0.16372 0.17627 0.17858 0.20371 0.21062 Eigenvalues --- 0.21991 0.22409 0.22841 0.23321 0.23486 Eigenvalues --- 0.23659 0.24170 0.24367 0.24595 0.24697 Eigenvalues --- 0.24998 0.25104 0.25997 0.26216 0.26809 Eigenvalues --- 0.29570 0.30320 0.30488 0.31148 0.32715 Eigenvalues --- 0.33422 0.33669 0.34299 0.34566 0.34968 Eigenvalues --- 0.35021 0.35139 0.35235 0.35299 0.35409 Eigenvalues --- 0.35436 0.35512 0.35590 0.35677 0.35751 Eigenvalues --- 0.35941 0.35982 0.36794 0.40051 0.41897 Eigenvalues --- 0.42494 0.43257 0.44904 0.45733 0.46475 Eigenvalues --- 0.46974 0.47793 0.48225 0.48647 0.49999 Eigenvalues --- 0.50920 0.51593 0.51847 0.52650 0.54498 Eigenvalues --- 0.55239 0.56741 0.58003 0.59965 0.61030 Eigenvalues --- 0.63915 0.65858 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=-5.24279121D-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: 1.12261 0.34336 -0.80020 0.33423 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050395 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00001 -0.00003 0.00003 -0.00000 3.29511 R2 3.23917 -0.00001 0.00001 -0.00002 -0.00001 3.23916 R3 2.53574 -0.00002 -0.00001 -0.00001 -0.00003 2.53571 R4 2.54980 0.00001 0.00002 0.00000 0.00003 2.54983 R5 1.84805 -0.00001 0.00005 -0.00003 0.00002 1.84807 R6 2.60625 0.00001 -0.00004 0.00005 0.00001 2.60626 R7 2.56104 0.00000 -0.00002 0.00001 -0.00001 2.56103 R8 2.49870 0.00001 -0.00004 0.00004 -0.00000 2.49870 R9 2.55180 0.00001 0.00002 0.00001 0.00003 2.55183 R10 2.49604 -0.00000 0.00000 0.00001 0.00001 2.49605 R11 2.53402 0.00000 0.00003 -0.00001 0.00001 2.53403 R12 2.74942 0.00000 -0.00002 0.00001 -0.00001 2.74942 R13 2.45758 -0.00000 -0.00000 -0.00000 -0.00000 2.45757 R14 2.60370 0.00000 0.00001 -0.00001 -0.00000 2.60370 R15 2.18835 0.00001 -0.00000 0.00001 0.00000 2.18835 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86566 0.00001 0.00002 0.00000 0.00002 2.86568 R19 2.05418 -0.00000 -0.00000 0.00001 0.00000 2.05418 R20 2.06610 -0.00001 0.00000 -0.00001 -0.00001 2.06609 R21 2.94994 -0.00001 0.00003 -0.00006 -0.00003 2.94991 R22 2.77751 -0.00001 -0.00000 -0.00001 -0.00001 2.77749 R23 2.79962 -0.00000 0.00000 0.00000 0.00001 2.79962 R24 2.78137 -0.00001 -0.00001 -0.00002 -0.00003 2.78134 R25 2.98052 0.00000 0.00002 0.00001 0.00004 2.98056 R26 2.54475 0.00000 0.00001 -0.00000 0.00000 2.54475 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74568 0.00001 -0.00001 0.00003 0.00002 2.74569 R29 2.54374 0.00000 -0.00001 0.00001 -0.00000 2.54374 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51854 0.00000 -0.00000 0.00000 0.00000 2.51854 R32 2.79264 -0.00001 0.00001 -0.00003 -0.00002 2.79261 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58549 0.00001 -0.00000 0.00002 0.00001 2.58550 R35 2.04119 -0.00000 0.00001 -0.00001 -0.00000 2.04118 R36 2.78761 0.00000 -0.00000 0.00001 0.00000 2.78762 R37 2.64820 0.00001 -0.00000 0.00001 0.00001 2.64821 R38 2.64699 0.00001 0.00001 0.00002 0.00002 2.64701 R39 2.61856 -0.00001 -0.00002 0.00000 -0.00002 2.61855 R40 2.04944 -0.00000 0.00001 -0.00001 -0.00000 2.04944 R41 2.64601 0.00001 0.00001 0.00000 0.00001 2.64603 R42 2.04857 -0.00000 0.00001 -0.00000 0.00000 2.04857 R43 2.64381 0.00001 -0.00000 0.00001 0.00001 2.64381 R44 2.71740 -0.00001 -0.00001 -0.00001 -0.00002 2.71739 R45 2.62078 -0.00001 -0.00001 -0.00001 -0.00002 2.62077 R46 2.04888 -0.00000 0.00001 -0.00000 0.00001 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 A1 1.55369 -0.00000 0.00004 -0.00005 -0.00001 1.55368 A2 1.87025 0.00000 -0.00003 0.00008 0.00005 1.87030 A3 1.79476 0.00001 0.00006 -0.00001 0.00005 1.79481 A4 1.79493 0.00002 -0.00002 0.00010 0.00008 1.79501 A5 1.91225 -0.00002 0.00002 -0.00009 -0.00007 1.91218 A6 2.09748 0.00000 -0.00005 0.00004 -0.00001 2.09747 A7 2.27343 0.00001 0.00002 0.00005 0.00007 2.27350 A8 1.94938 -0.00001 0.00003 -0.00004 -0.00002 1.94936 A9 1.99864 -0.00002 -0.00002 -0.00006 -0.00007 1.99856 A10 2.15958 0.00001 0.00003 0.00002 0.00004 2.15962 A11 2.12497 0.00001 -0.00001 0.00004 0.00003 2.12500 A12 1.92418 0.00001 -0.00005 0.00006 0.00001 1.92419 A13 2.21691 0.00000 0.00000 0.00001 0.00002 2.21693 A14 2.14209 -0.00001 0.00004 -0.00007 -0.00003 2.14206 A15 1.92414 -0.00000 -0.00001 -0.00001 -0.00002 1.92412 A16 1.88814 0.00000 -0.00000 0.00004 0.00004 1.88818 A17 1.90414 0.00000 -0.00001 0.00001 0.00000 1.90414 A18 1.96316 0.00000 0.00000 -0.00001 -0.00000 1.96316 A19 1.87326 -0.00000 0.00001 -0.00003 -0.00002 1.87324 A20 1.91043 -0.00000 0.00001 -0.00000 0.00000 1.91043 A21 1.97953 0.00000 0.00001 0.00001 0.00002 1.97956 A22 2.00564 -0.00000 -0.00004 0.00005 0.00001 2.00566 A23 2.00200 -0.00000 0.00003 -0.00005 -0.00003 2.00198 A24 2.11754 -0.00000 0.00002 -0.00005 -0.00003 2.11751 A25 2.10851 -0.00000 -0.00003 0.00001 -0.00002 2.10849 A26 2.03169 -0.00000 -0.00002 0.00006 0.00003 2.03173 A27 2.14709 0.00001 0.00005 0.00000 0.00005 2.14714 A28 1.94755 -0.00000 0.00000 -0.00002 -0.00001 1.94754 A29 2.07704 -0.00000 -0.00002 0.00000 -0.00002 2.07702 A30 2.10653 0.00000 -0.00000 -0.00003 -0.00004 2.10649 A31 2.10013 0.00001 -0.00003 0.00001 -0.00001 2.10012 A32 2.08552 -0.00000 0.00002 -0.00002 0.00000 2.08552 A33 2.09744 -0.00000 0.00000 0.00001 0.00001 2.09745 A34 2.10958 0.00001 0.00002 -0.00000 0.00002 2.10960 A35 2.07431 -0.00000 -0.00003 0.00000 -0.00003 2.07428 A36 2.08177 -0.00001 0.00003 -0.00003 -0.00000 2.08177 A37 2.01754 0.00000 0.00002 -0.00001 0.00001 2.01755 A38 2.06534 -0.00001 -0.00001 -0.00002 -0.00003 2.06531 A39 2.18083 0.00000 0.00002 0.00001 0.00003 2.18085 A40 2.15338 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0.00000 2.11629 A59 2.08749 0.00000 -0.00000 0.00000 -0.00000 2.08749 A60 2.07941 0.00000 -0.00000 0.00000 0.00000 2.07941 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10090 0.00000 -0.00001 0.00002 0.00001 2.10091 A63 2.07578 -0.00000 0.00001 -0.00001 -0.00000 2.07578 A64 2.08704 -0.00000 0.00001 -0.00001 0.00000 2.08705 A65 2.10229 -0.00000 0.00001 -0.00001 0.00000 2.10229 A66 2.09385 0.00000 -0.00002 0.00002 -0.00001 2.09384 A67 2.10013 0.00001 -0.00002 0.00002 -0.00000 2.10013 A68 2.09090 -0.00000 0.00001 -0.00001 -0.00000 2.09089 A69 2.09215 -0.00000 0.00001 -0.00001 0.00001 2.09216 A70 2.08728 -0.00000 0.00002 -0.00002 0.00000 2.08728 A71 2.09338 0.00000 -0.00002 0.00002 -0.00001 2.09337 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10602 0.00000 -0.00001 0.00001 -0.00000 2.10601 A74 2.07842 0.00000 -0.00001 0.00000 -0.00001 2.07841 A75 2.09875 -0.00000 0.00002 -0.00001 0.00001 2.09876 A76 3.14171 -0.00000 -0.00006 0.00002 -0.00004 3.14167 A77 3.14179 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-0.00005 -0.00002 -3.13686 D19 0.00014 -0.00000 0.00013 -0.00009 0.00003 0.00018 D20 -0.82724 0.00000 -0.00016 -0.00004 -0.00020 -0.82743 D21 -2.98053 0.00000 -0.00016 -0.00005 -0.00020 -2.98073 D22 1.22572 -0.00000 -0.00016 -0.00007 -0.00023 1.22549 D23 2.30629 -0.00000 -0.00034 0.00002 -0.00032 2.30596 D24 0.15300 -0.00000 -0.00034 0.00001 -0.00033 0.15266 D25 -1.92394 -0.00000 -0.00034 -0.00002 -0.00036 -1.92430 D26 -0.00490 -0.00000 -0.00004 0.00002 -0.00002 -0.00492 D27 -3.13453 -0.00000 -0.00004 0.00000 -0.00004 -3.13456 D28 -0.00290 0.00000 -0.00001 0.00005 0.00004 -0.00286 D29 -3.13776 0.00000 -0.00001 0.00003 0.00001 -3.13774 D30 1.20809 0.00000 -0.00009 -0.00000 -0.00010 1.20800 D31 -1.29175 0.00000 -0.00007 -0.00005 -0.00012 -1.29187 D32 -2.59575 -0.00000 -0.00007 -0.00006 -0.00013 -2.59588 D33 -2.96612 0.00000 -0.00010 0.00003 -0.00006 -2.96619 D34 0.81722 0.00000 -0.00007 -0.00002 -0.00009 0.81714 D35 -0.48678 -0.00000 -0.00007 -0.00003 -0.00010 -0.48688 D36 -0.86384 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0.00000 0.00010 0.00014 0.00025 3.06553 D55 -2.48486 -0.00000 0.00012 -0.00003 0.00009 -2.48477 D56 0.51976 0.00000 0.00007 0.00005 0.00012 0.51987 D57 1.22784 0.00000 0.00015 0.00005 0.00021 1.22805 D58 -2.05073 0.00000 0.00010 0.00013 0.00024 -2.05049 D59 -0.20713 0.00000 -0.00000 0.00012 0.00012 -0.20702 D60 -2.55934 0.00000 -0.00001 0.00010 0.00009 -2.55925 D61 2.32217 0.00000 -0.00004 0.00002 -0.00001 2.32216 D62 -0.03003 -0.00000 -0.00004 -0.00000 -0.00004 -0.03008 D63 3.13374 0.00000 -0.00006 0.00012 0.00006 3.13379 D64 -0.21021 -0.00000 0.00004 -0.00004 0.00001 -0.21020 D65 -0.02265 0.00000 -0.00008 0.00011 0.00002 -0.02263 D66 2.91659 -0.00000 0.00003 -0.00005 -0.00003 2.91657 D67 -2.83382 -0.00000 0.00001 -0.00007 -0.00006 -2.83387 D68 0.50795 -0.00000 -0.00011 0.00004 -0.00007 0.50788 D69 0.50601 0.00000 -0.00010 0.00009 -0.00002 0.50600 D70 -2.43540 -0.00000 -0.00022 0.00019 -0.00003 -2.43543 D71 -0.27023 -0.00000 0.00015 -0.00007 0.00008 -0.27015 D72 2.65617 -0.00000 0.00028 -0.00019 0.00009 2.65626 D73 2.74709 0.00000 -0.00018 0.00008 -0.00010 2.74698 D74 -0.25197 -0.00000 -0.00013 -0.00000 -0.00014 -0.25210 D75 -0.11780 0.00000 -0.00031 0.00004 -0.00026 -0.11807 D76 3.01035 0.00000 -0.00031 0.00006 -0.00024 3.01011 D77 1.20232 -0.00000 -0.00028 -0.00001 -0.00029 1.20203 D78 -1.95271 -0.00000 -0.00028 0.00001 -0.00027 -1.95298 D79 -2.73431 0.00000 -0.00026 0.00001 -0.00024 -2.73455 D80 0.39385 -0.00000 -0.00025 0.00003 -0.00022 0.39363 D81 0.00932 0.00000 0.00005 -0.00010 -0.00004 0.00927 D82 -3.13960 0.00000 0.00006 -0.00007 -0.00001 -3.13961 D83 -3.12816 -0.00000 -0.00004 -0.00005 -0.00009 -3.12825 D84 0.00611 -0.00000 -0.00004 -0.00002 -0.00006 0.00605 D85 -3.02574 -0.00000 -0.00037 -0.00019 -0.00057 -3.02630 D86 0.11682 -0.00000 -0.00034 -0.00023 -0.00057 0.11626 D87 0.12349 -0.00000 -0.00038 -0.00022 -0.00060 0.12289 D88 -3.01714 -0.00000 -0.00034 -0.00026 -0.00060 -3.01774 D89 -3.13383 -0.00000 0.00000 -0.00002 -0.00002 -3.13385 D90 0.01593 -0.00000 -0.00003 -0.00003 -0.00007 0.01586 D91 0.00680 -0.00000 -0.00003 0.00001 -0.00002 0.00677 D92 -3.12663 -0.00000 -0.00007 0.00000 -0.00007 -3.12669 D93 3.13531 0.00000 -0.00001 0.00002 0.00002 3.13533 D94 -0.00496 0.00000 -0.00000 0.00002 0.00001 -0.00495 D95 -0.00533 0.00000 0.00003 -0.00001 0.00002 -0.00532 D96 3.13758 -0.00000 0.00003 -0.00002 0.00001 3.13759 D97 -0.00350 -0.00000 0.00002 -0.00001 0.00001 -0.00349 D98 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D99 3.13004 0.00000 0.00005 0.00000 0.00005 3.13010 D100 -0.00755 0.00000 0.00003 0.00001 0.00004 -0.00752 D101 -0.00132 0.00000 0.00000 0.00000 0.00001 -0.00132 D102 -3.14074 0.00000 -0.00001 0.00002 0.00001 -3.14072 D103 3.13629 0.00000 0.00003 -0.00000 0.00002 3.13631 D104 -0.00312 0.00000 0.00002 0.00001 0.00003 -0.00309 D105 0.00276 -0.00000 -0.00001 -0.00000 -0.00001 0.00275 D106 -3.14014 -0.00000 -0.00002 0.00001 -0.00001 -3.14014 D107 -3.14101 -0.00000 -0.00000 -0.00002 -0.00002 -3.14104 D108 -0.00073 -0.00000 -0.00001 -0.00001 -0.00001 -0.00074 D109 0.00061 0.00000 -0.00001 0.00001 0.00000 0.00061 D110 3.14087 0.00000 -0.00001 0.00001 0.00001 3.14088 D111 -3.13967 -0.00000 0.00000 -0.00001 -0.00001 -3.13967 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 0.002542 0.000006 NO RMS Displacement 0.000504 0.000004 NO Predicted change in Energy=-2.483580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628654 5.306941 7.290950 2 9 0 -1.108705 7.934874 3.831087 3 9 0 3.897039 9.618388 3.887474 4 8 0 3.107347 5.624546 4.902563 5 1 0 3.250385 5.387583 3.964594 6 7 0 5.262995 7.452449 0.954485 7 7 0 4.347927 6.050774 2.459298 8 7 0 4.952284 7.083342 3.085446 9 7 0 2.051793 7.542561 8.479594 10 7 0 -0.383283 9.407379 15.452249 11 6 0 4.557753 6.317926 1.182875 12 6 0 5.489400 7.908265 2.174865 13 6 0 4.937828 7.167490 4.537868 14 6 0 3.536157 6.925436 5.063571 15 6 0 2.419656 8.007705 4.925998 16 6 0 1.063133 7.515996 4.589996 17 6 0 0.120734 8.369847 4.147023 18 6 0 0.353390 9.800391 4.249485 19 6 0 1.642404 10.184998 4.199652 20 6 0 2.664782 9.346181 4.365060 21 6 0 3.071498 7.577290 6.296230 22 6 0 2.288687 6.919283 7.363043 23 6 0 0.993700 5.528103 8.867665 24 6 0 1.317708 6.766766 9.350020 25 6 0 0.951808 7.318226 10.668375 26 6 0 0.326732 6.525258 11.640136 27 6 0 -0.020160 7.057750 12.871482 28 6 0 0.261303 8.401314 13.147560 29 6 0 0.890119 9.202861 12.188684 30 6 0 1.231227 8.659677 10.959070 31 6 0 -0.095643 8.958516 14.424237 32 1 0 4.188911 5.672628 0.398837 33 1 0 6.019991 8.809931 2.444448 34 1 0 0.830208 6.465925 4.716304 35 1 0 -0.476976 10.438964 4.545693 36 1 0 3.700700 8.369016 6.690673 37 1 0 0.422226 4.743263 9.341123 38 1 0 0.113602 5.480625 11.441403 39 1 0 -0.503166 6.440672 13.620551 40 1 0 1.106321 10.242087 12.409613 41 1 0 1.717890 9.270881 10.208488 42 1 0 5.327174 8.140881 4.825171 43 1 0 5.579467 6.383010 4.948062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135155 0.000000 3 F 5.942877 5.281559 0.000000 4 O 2.826978 4.925522 4.195806 0.000000 5 H 3.701508 5.050562 4.280633 0.977956 0.000000 6 N 7.613306 7.007576 3.893527 4.855447 4.168336 7 N 5.593979 5.933504 3.869219 2.773130 1.977457 8 N 5.646980 6.165766 2.860638 2.972169 2.558312 9 N 2.567084 5.634827 5.366708 4.193821 5.144491 10 N 9.352448 11.736521 12.333276 11.738408 12.701517 11 C 6.849109 6.460363 4.317921 4.052225 3.211340 12 C 6.917122 6.802850 2.897096 4.281342 3.817088 13 C 4.689535 6.135876 2.741014 2.421639 2.518765 14 C 3.349524 4.910471 2.960647 1.379173 1.911652 15 C 3.675977 3.695060 2.419812 2.480507 2.911949 16 C 3.534811 2.338436 3.597862 2.802515 3.115340 17 C 4.641066 1.341840 3.985812 4.126424 4.326880 18 C 5.573858 2.406851 3.566738 5.044648 5.286456 19 C 5.775098 3.573164 2.345609 4.841267 5.065180 20 C 5.094100 4.064003 1.349311 3.786204 4.021667 21 C 2.868057 4.866097 3.263389 2.399334 3.203646 22 C 1.743699 5.004839 4.685248 2.898364 3.849731 23 C 1.714091 5.964878 7.068388 4.494312 5.399304 24 C 2.543137 6.140894 6.680127 4.928220 5.885593 25 C 3.988782 7.167599 7.742463 6.384316 7.345170 26 C 4.700501 8.064040 9.078453 7.344249 8.291924 27 C 6.076698 9.147843 10.129843 8.679807 9.634240 28 C 6.763481 9.428211 10.022427 9.153710 10.116524 29 C 6.301700 8.686341 8.838796 8.414750 9.368184 30 C 4.985368 7.537159 7.617950 7.029448 7.981623 31 C 8.197010 10.690602 11.287175 10.584743 11.547796 32 H 7.361377 6.705433 5.274922 4.632023 3.698203 33 H 7.419122 7.314834 2.691255 4.967142 4.657685 34 H 2.934206 2.588591 4.475537 2.434743 2.754115 35 H 6.189327 2.679591 4.498733 6.012766 6.304550 36 H 3.745666 5.612138 3.075290 3.328892 4.064879 37 H 2.444670 6.549094 8.098361 5.261877 6.109067 38 H 4.421742 8.089146 9.407301 7.193028 8.108683 39 H 6.774500 9.921337 11.144167 9.471282 10.413244 40 H 7.129460 9.155364 8.989102 9.037787 9.974045 41 H 4.922683 7.102521 6.695123 6.586288 7.510976 42 H 5.271654 6.515457 2.259998 3.356421 3.554476 43 H 4.717624 6.956116 3.797773 2.586255 2.717114 6 7 8 9 10 6 N 0.000000 7 N 2.250889 0.000000 8 N 2.184898 1.350373 0.000000 9 N 8.182127 6.613745 6.141707 0.000000 10 N 15.680796 14.229123 13.667745 7.617418 0.000000 11 C 1.355238 1.320852 2.088371 7.811637 15.413422 12 C 1.322254 2.198667 1.340951 7.190305 14.595365 13 C 3.609372 2.432178 1.454929 4.899702 12.347269 14 C 4.488240 2.864654 2.437894 3.775366 11.377464 15 C 4.915872 3.692210 3.264396 3.602739 10.982601 16 C 5.555161 4.180505 4.192417 4.013369 11.120162 17 C 6.121827 5.108392 5.111352 4.815036 11.363919 18 C 6.361924 5.763742 5.466916 5.086865 11.233836 19 C 5.577330 5.238368 4.670871 5.046581 11.459888 20 C 4.687105 4.162285 3.462733 4.534114 11.498705 21 C 5.775161 4.322218 3.753728 2.409996 9.955773 22 C 7.085224 5.389016 5.041776 1.300493 8.874982 23 C 9.195021 7.251979 7.177967 2.308290 7.765412 24 C 9.301637 7.561542 7.249500 1.377817 6.863193 25 C 10.628452 8.973795 8.576700 2.459889 5.388180 26 C 11.807180 10.034089 9.741145 3.741626 4.831454 27 C 13.041562 11.336127 10.976901 4.880237 3.508985 28 C 13.213189 11.681802 11.179825 5.072792 2.596006 29 C 12.181676 10.795974 10.191295 4.226516 3.509165 30 C 10.853768 9.421588 8.850145 2.840612 4.832635 31 C 14.574548 13.090456 12.552530 6.477282 1.158026 32 H 2.151781 2.100900 3.129013 8.565195 16.169680 33 H 2.153089 3.226293 2.128847 7.333199 14.510746 34 H 5.896958 4.200092 4.475758 4.100460 11.197555 35 H 7.400224 6.847550 6.547472 5.500854 10.955633 36 H 6.015374 4.868027 4.027044 2.569467 9.722259 37 H 10.055269 8.029958 8.070371 3.351685 7.729727 38 H 11.848197 9.946496 9.787929 4.096398 5.634997 39 H 13.953549 12.176153 11.881220 5.845632 3.488674 40 H 12.501199 11.273149 10.569256 4.860700 3.489025 41 H 10.075268 8.794096 8.123076 2.467317 5.650716 42 H 3.931954 3.305272 2.070162 4.943776 12.130463 43 H 4.146385 2.796608 2.086422 5.124525 12.451472 11 12 13 14 15 11 C 0.000000 12 C 2.093129 0.000000 13 C 3.481693 2.537077 0.000000 14 C 4.058636 3.622946 1.516454 0.000000 15 C 4.630094 4.123342 2.682870 1.561027 0.000000 16 C 5.025556 5.057527 3.890686 2.586288 1.481496 17 C 5.716965 5.738035 4.980243 3.819882 2.454179 18 C 6.261655 5.853443 5.294564 4.365559 2.817952 19 C 5.705651 4.907408 4.481023 3.867480 2.423284 20 C 4.783301 3.852665 3.153300 2.665937 1.471821 21 C 5.471869 4.789723 2.596721 1.469786 1.577242 22 C 6.610958 6.175747 3.880873 2.616064 2.672266 23 C 8.507778 8.406549 6.082013 4.784115 4.870166 24 C 8.797818 8.377880 6.035118 4.829113 4.725060 25 C 10.196967 9.647673 7.313972 6.184413 5.966980 26 C 11.282678 10.870014 8.492166 7.328831 7.187325 27 C 12.574902 12.062183 9.697568 8.580698 8.365754 28 C 12.882301 12.164544 9.875172 8.846116 8.509260 29 C 11.954172 11.095312 8.891664 7.934445 7.517613 30 C 10.588841 9.790757 7.562894 6.563323 6.183478 31 C 14.281473 13.503438 11.237611 10.244288 9.871541 32 H 1.080357 3.137455 4.463974 4.873948 5.392405 33 H 3.152745 1.080372 2.872473 4.071923 4.445680 34 H 5.138250 5.499757 4.170920 2.766570 2.224276 35 H 7.323933 6.900936 6.326350 5.358947 3.800807 36 H 5.939474 4.878962 2.758392 2.181389 2.210362 37 H 9.281118 9.329992 7.024158 5.723277 5.842914 38 H 11.211108 10.984597 8.589381 7.380928 7.358976 39 H 13.428467 13.002631 10.612625 9.474863 9.305576 40 H 12.383499 11.375771 9.278899 8.418349 7.919710 41 H 9.911935 8.978870 6.851875 5.939476 5.476568 42 H 4.145056 2.665436 1.087025 2.177586 2.912312 43 H 3.901892 3.166249 1.093329 2.117234 3.553100 16 17 18 19 20 16 C 0.000000 17 C 1.346626 0.000000 18 C 2.416225 1.452957 0.000000 19 C 2.758894 2.369182 1.346092 0.000000 20 C 2.442428 2.733670 2.358431 1.332753 0.000000 21 C 2.636005 3.735539 4.064414 3.638419 2.650248 22 C 3.089958 4.140887 4.662660 4.592344 3.875460 23 C 4.717520 5.578713 6.323767 6.625544 6.135446 24 C 4.825348 5.574387 6.012341 6.189994 5.772159 25 C 6.082614 6.657674 6.908067 7.109126 6.839493 26 C 7.157396 7.719565 8.083868 8.395564 8.145601 27 C 8.364600 8.823698 9.055410 9.367200 9.208966 28 C 8.640523 9.001690 9.007865 9.227894 9.154332 29 C 7.785597 8.121218 7.979724 8.084254 8.023657 30 C 6.473127 6.908052 6.862241 6.941571 6.782871 31 C 10.006794 10.296333 10.219391 10.443524 10.438260 32 H 5.543853 6.154181 6.824745 6.425915 5.616840 33 H 5.554106 6.155784 6.029058 4.912720 3.903043 34 H 1.082985 2.110059 3.400579 3.841627 3.432916 35 H 3.304186 2.190306 1.088587 2.162410 3.331283 36 H 3.478110 4.391619 4.383232 3.706691 2.726987 37 H 5.538233 6.342057 7.176633 7.585252 7.139826 38 H 7.210140 7.845740 8.392947 8.769910 8.457285 39 H 9.228247 9.688070 9.991910 10.362277 10.204999 40 H 8.281295 8.529189 8.206685 8.227642 8.242953 41 H 5.922481 6.332783 6.136119 6.078439 5.920129 42 H 4.315998 5.255410 5.274838 4.259956 2.958511 43 H 4.670026 5.864038 6.283182 5.524101 4.197102 21 22 23 24 25 21 C 0.000000 22 C 1.477788 0.000000 23 C 3.889561 2.424100 0.000000 24 C 3.613635 2.216785 1.368187 0.000000 25 C 4.865783 3.587703 2.539459 1.475144 0.000000 26 C 6.099003 4.722080 3.020888 2.506989 1.401370 27 C 7.284381 5.974349 4.404348 3.778261 2.422035 28 C 7.450969 6.306135 5.206655 4.267207 2.792175 29 C 6.490140 5.518835 4.954165 3.765024 2.422188 30 C 5.128376 4.132627 3.773215 2.485887 1.400739 31 C 8.831934 7.726834 6.620415 5.705174 4.230154 32 H 6.297269 7.325652 9.052696 9.463859 10.892669 33 H 5.004922 6.456761 8.791571 8.600751 9.774693 34 H 2.958831 3.055802 4.259113 4.668992 6.014013 35 H 4.883158 5.289093 6.705138 6.307732 7.019092 36 H 1.085500 2.132508 4.487531 3.913819 4.947997 37 H 4.931706 3.483035 1.080147 2.212811 2.944909 38 H 6.294279 4.840841 2.720469 2.734578 2.162624 39 H 8.228961 6.868763 5.065897 4.653961 3.406229 40 H 6.952446 6.156856 5.897434 4.635046 3.406574 41 H 4.472836 3.735288 4.041119 2.677257 2.147379 42 H 2.751313 4.143127 6.476679 6.199860 7.345993 43 H 3.087680 4.116911 6.092899 6.138981 7.416996 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407529 1.400217 0.000000 29 C 2.790675 2.428235 1.399046 0.000000 30 C 2.416134 2.790960 2.407694 1.386851 0.000000 31 C 3.721607 2.455536 1.437980 2.455428 3.722535 32 H 11.916804 13.236379 13.616233 12.741471 11.366129 33 H 11.054122 12.176888 12.160842 11.019080 9.770038 34 H 6.942367 8.220725 8.669226 7.958070 6.629140 35 H 8.142122 8.997780 8.870693 7.862074 6.871333 36 H 6.267398 7.332572 7.315865 6.230794 4.939838 37 H 2.910341 4.244524 5.281685 5.311831 4.313993 38 H 1.084518 2.133153 3.385737 3.875107 3.404130 39 H 2.148937 1.084059 2.156908 3.408985 3.874994 40 H 3.874877 3.409148 2.155706 1.084225 2.150278 41 H 3.394610 3.874313 3.393514 2.147326 1.083414 42 H 8.605720 9.721640 9.746438 8.662367 7.393961 43 H 8.508544 9.725826 9.979389 9.075691 7.760324 31 32 33 34 35 31 C 0.000000 32 H 15.028849 0.000000 33 H 13.451334 4.168939 0.000000 34 H 10.065494 5.527271 6.131031 0.000000 35 H 9.996137 7.853972 7.019940 4.186033 0.000000 36 H 8.635261 6.862658 4.858390 3.969838 5.132115 37 H 6.623790 9.747621 9.769181 4.952067 7.499715 38 H 4.586590 11.772140 11.265652 6.834566 8.513796 39 H 2.674234 14.050594 13.155617 9.003563 9.916656 40 H 2.674132 13.215183 11.202666 8.574534 8.024140 41 H 4.599892 10.736975 8.888243 6.230557 6.184586 42 H 11.055204 5.194261 2.568164 4.800004 6.248796 43 H 11.341869 4.809754 3.514554 4.755633 7.300217 36 37 38 39 40 36 H 0.000000 37 H 5.560518 0.000000 38 H 6.616608 2.247248 0.000000 39 H 8.331519 4.695854 2.459833 0.000000 40 H 6.553279 6.334089 4.959279 4.302044 0.000000 41 H 4.137622 4.788568 4.296494 4.958361 2.482379 42 H 2.485471 7.483057 8.833619 10.688419 8.930533 43 H 3.242018 6.970286 8.535424 10.593102 9.517155 41 42 43 41 H 0.000000 42 H 6.579053 0.000000 43 H 7.136081 1.780130 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276292 0.0637637 0.0618712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2611297027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000023 -0.000055 0.000026 Rot= 1.000000 0.000001 -0.000003 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2294 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1764 1267. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374022 A.U. after 6 cycles NFock= 6 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 -0.000001909 -0.000008476 0.000006017 2 9 0.000006427 0.000005379 -0.000000007 3 9 0.000002047 0.000002820 -0.000000417 4 8 0.000000709 -0.000012654 -0.000012402 5 1 -0.000002079 0.000008413 0.000014369 6 7 0.000028627 0.000008335 -0.000008103 7 7 0.000002603 -0.000013642 -0.000001373 8 7 -0.000003268 0.000005710 -0.000014049 9 7 0.000000567 0.000002205 -0.000004611 10 7 0.000006311 -0.000001827 0.000010971 11 6 -0.000018147 0.000011420 0.000022554 12 6 -0.000012307 0.000005959 -0.000010089 13 6 0.000010309 -0.000004923 -0.000000258 14 6 -0.000014929 0.000018995 0.000004452 15 6 0.000013193 -0.000015297 -0.000020715 16 6 -0.000000684 0.000012386 0.000002542 17 6 -0.000015334 -0.000010291 -0.000000041 18 6 0.000004434 0.000006184 0.000005913 19 6 0.000005255 0.000011349 -0.000005697 20 6 -0.000008908 -0.000006052 0.000011069 21 6 0.000008624 -0.000001285 0.000007033 22 6 -0.000000966 0.000010692 -0.000003887 23 6 -0.000001152 -0.000002946 -0.000007688 24 6 -0.000002263 -0.000005898 0.000006550 25 6 0.000001057 -0.000003338 -0.000001855 26 6 -0.000003221 -0.000006789 -0.000004009 27 6 -0.000002263 -0.000004804 0.000007631 28 6 0.000006863 -0.000003847 0.000002951 29 6 0.000003382 0.000004310 -0.000000167 30 6 0.000002408 0.000001269 0.000003527 31 6 -0.000012227 -0.000007731 -0.000015885 32 1 0.000000669 0.000003603 0.000002188 33 1 -0.000000594 0.000000070 0.000003297 34 1 0.000001907 0.000001246 -0.000001636 35 1 -0.000000764 -0.000000878 0.000002160 36 1 -0.000000884 -0.000002397 0.000000118 37 1 0.000001217 0.000000610 -0.000000497 38 1 -0.000002250 0.000001293 0.000000508 39 1 0.000000636 -0.000003332 -0.000002409 40 1 0.000000896 -0.000004321 0.000000608 41 1 -0.000000807 -0.000001970 0.000002552 42 1 -0.000000110 -0.000002204 0.000000552 43 1 -0.000003075 0.000002652 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028627 RMS 0.000007634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016873 RMS 0.000003692 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= -2.22D-08 DEPred=-2.48D-08 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.85D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00217 0.00710 0.01052 0.01144 Eigenvalues --- 0.01443 0.01469 0.01563 0.01707 0.01783 Eigenvalues --- 0.01788 0.01816 0.01867 0.02010 0.02084 Eigenvalues --- 0.02090 0.02111 0.02144 0.02150 0.02179 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02267 Eigenvalues --- 0.02341 0.02380 0.02435 0.02495 0.02517 Eigenvalues --- 0.02548 0.02629 0.02917 0.03425 0.04506 Eigenvalues --- 0.04875 0.05667 0.05874 0.06043 0.06842 Eigenvalues --- 0.08344 0.08987 0.09231 0.11006 0.12580 Eigenvalues --- 0.12865 0.15372 0.15817 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16047 0.16148 Eigenvalues --- 0.16378 0.17369 0.17792 0.20403 0.21067 Eigenvalues --- 0.22008 0.22416 0.22826 0.23115 0.23512 Eigenvalues --- 0.23713 0.24062 0.24276 0.24591 0.24695 Eigenvalues --- 0.24997 0.25099 0.25972 0.26509 0.26949 Eigenvalues --- 0.29404 0.30180 0.30402 0.31279 0.33095 Eigenvalues --- 0.33380 0.34250 0.34334 0.34655 0.34957 Eigenvalues --- 0.35034 0.35182 0.35244 0.35292 0.35403 Eigenvalues --- 0.35438 0.35552 0.35561 0.35680 0.35827 Eigenvalues --- 0.35959 0.35993 0.38331 0.39866 0.41889 Eigenvalues --- 0.42499 0.44229 0.45483 0.45800 0.46487 Eigenvalues --- 0.47163 0.47990 0.48040 0.48539 0.50149 Eigenvalues --- 0.50810 0.51777 0.51884 0.52005 0.54732 Eigenvalues --- 0.55325 0.55528 0.57346 0.58525 0.61096 Eigenvalues --- 0.64309 0.69615 1.30340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.87496094D-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: 1.51523 -0.36870 -0.14652 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047746 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29511 0.00001 -0.00001 0.00002 0.00001 3.29512 R2 3.23916 -0.00000 0.00000 -0.00001 -0.00001 3.23916 R3 2.53571 -0.00001 -0.00001 -0.00001 -0.00002 2.53569 R4 2.54983 0.00000 0.00002 0.00000 0.00002 2.54985 R5 1.84807 -0.00002 0.00002 -0.00002 0.00000 1.84807 R6 2.60626 0.00001 -0.00001 0.00001 -0.00000 2.60626 R7 2.56103 0.00001 -0.00001 0.00002 0.00000 2.56103 R8 2.49870 -0.00001 -0.00001 -0.00001 -0.00002 2.49868 R9 2.55183 -0.00000 0.00002 -0.00000 0.00002 2.55185 R10 2.49605 -0.00001 0.00001 -0.00001 -0.00000 2.49604 R11 2.53403 0.00000 0.00001 0.00000 0.00001 2.53405 R12 2.74942 0.00000 -0.00001 -0.00000 -0.00001 2.74941 R13 2.45757 0.00000 -0.00000 0.00000 -0.00000 2.45757 R14 2.60370 0.00001 -0.00000 0.00001 0.00001 2.60371 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 0.00000 -0.00000 2.04161 R18 2.86568 0.00001 0.00001 0.00001 0.00002 2.86570 R19 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06609 -0.00000 -0.00000 -0.00000 -0.00001 2.06609 R21 2.94991 -0.00001 0.00001 -0.00004 -0.00003 2.94988 R22 2.77749 -0.00000 -0.00001 0.00000 -0.00001 2.77748 R23 2.79962 -0.00000 -0.00000 0.00000 0.00000 2.79962 R24 2.78134 -0.00000 -0.00003 0.00000 -0.00002 2.78132 R25 2.98056 0.00000 0.00002 0.00003 0.00005 2.98061 R26 2.54475 -0.00000 0.00001 -0.00000 0.00000 2.54476 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74569 0.00001 -0.00000 0.00001 0.00001 2.74570 R29 2.54374 0.00000 0.00001 -0.00000 0.00000 2.54375 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05714 R31 2.51854 0.00000 0.00001 0.00000 0.00001 2.51854 R32 2.79261 0.00000 -0.00001 0.00001 -0.00000 2.79261 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 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 2.64821 0.00000 0.00000 0.00000 0.00001 2.64821 R38 2.64701 0.00000 0.00001 0.00000 0.00002 2.64703 R39 2.61855 0.00000 -0.00001 0.00000 -0.00001 2.61854 R40 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R41 2.64603 0.00000 0.00001 -0.00000 0.00001 2.64604 R42 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04858 R43 2.64381 0.00000 0.00000 0.00000 0.00000 2.64382 R44 2.71739 -0.00000 -0.00001 -0.00000 -0.00001 2.71738 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 1.55368 0.00000 0.00000 0.00001 0.00001 1.55368 A2 1.87030 -0.00001 0.00003 -0.00003 0.00001 1.87030 A3 1.79481 -0.00001 0.00004 -0.00002 0.00002 1.79483 A4 1.79501 -0.00001 0.00004 -0.00004 0.00001 1.79501 A5 1.91218 0.00001 -0.00003 0.00003 -0.00001 1.91218 A6 2.09747 -0.00001 -0.00002 -0.00002 -0.00003 2.09744 A7 2.27350 -0.00000 0.00005 -0.00001 0.00004 2.27354 A8 1.94936 0.00000 -0.00000 0.00001 0.00000 1.94936 A9 1.99856 0.00001 -0.00005 0.00003 -0.00001 1.99855 A10 2.15962 -0.00001 0.00003 -0.00001 0.00002 2.15964 A11 2.12500 -0.00001 0.00002 -0.00002 -0.00000 2.12500 A12 1.92419 0.00000 -0.00000 -0.00001 -0.00001 1.92418 A13 2.21693 0.00000 0.00001 0.00001 0.00002 2.21695 A14 2.14206 -0.00000 -0.00001 -0.00001 -0.00001 2.14205 A15 1.92412 0.00000 -0.00001 -0.00001 -0.00002 1.92410 A16 1.88818 -0.00000 0.00002 -0.00000 0.00002 1.88820 A17 1.90414 0.00000 -0.00000 0.00001 0.00000 1.90414 A18 1.96316 -0.00000 0.00000 0.00000 0.00000 1.96316 A19 1.87324 -0.00000 -0.00001 0.00000 -0.00001 1.87323 A20 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97956 0.00000 0.00002 -0.00001 0.00000 1.97956 A22 2.00566 -0.00000 -0.00001 -0.00000 -0.00001 2.00565 A23 2.00198 -0.00000 -0.00000 0.00000 -0.00000 2.00198 A24 2.11751 -0.00000 -0.00002 0.00001 -0.00001 2.11750 A25 2.10849 -0.00000 -0.00001 -0.00000 -0.00001 2.10848 A26 2.03173 0.00000 0.00000 0.00003 0.00003 2.03176 A27 2.14714 0.00000 0.00002 0.00004 0.00006 2.14720 A28 1.94754 -0.00000 0.00000 -0.00001 -0.00001 1.94753 A29 2.07702 0.00000 -0.00000 -0.00003 -0.00003 2.07699 A30 2.10649 -0.00000 -0.00002 -0.00003 -0.00004 2.10644 A31 2.10012 0.00000 -0.00001 0.00001 -0.00001 2.10011 A32 2.08552 -0.00000 0.00001 -0.00001 -0.00000 2.08552 A33 2.09745 -0.00000 0.00000 0.00000 0.00001 2.09746 A34 2.10960 0.00000 0.00001 0.00001 0.00003 2.10963 A35 2.07428 0.00000 -0.00002 0.00001 -0.00002 2.07426 A36 2.08177 -0.00000 0.00001 -0.00001 -0.00000 2.08177 A37 2.01755 0.00000 0.00002 0.00000 0.00002 2.01757 A38 2.06531 -0.00000 -0.00002 -0.00001 -0.00003 2.06528 A39 2.18085 0.00000 0.00001 0.00001 0.00002 2.18088 A40 2.15336 -0.00001 -0.00003 -0.00001 -0.00004 2.15332 A41 2.06060 -0.00000 -0.00000 0.00001 0.00000 2.06061 A42 2.12901 -0.00000 -0.00001 -0.00001 -0.00002 2.12898 A43 2.08507 0.00001 0.00002 0.00000 0.00002 2.08509 A44 2.18392 0.00000 -0.00002 0.00002 -0.00000 2.18391 A45 2.03194 -0.00000 0.00002 0.00000 0.00003 2.03197 A46 2.12909 0.00000 0.00003 -0.00002 0.00001 2.12910 A47 1.93499 0.00000 0.00001 0.00000 0.00001 1.93501 A48 1.94926 -0.00000 -0.00002 -0.00000 -0.00002 1.94924 A49 1.99293 -0.00000 0.00001 -0.00001 -0.00001 1.99292 A50 2.19246 0.00000 -0.00001 0.00001 0.00000 2.19246 A51 2.09773 0.00000 0.00000 0.00000 0.00001 2.09774 A52 1.93198 0.00000 -0.00000 0.00000 -0.00000 1.93198 A53 2.10068 0.00000 0.00000 0.00001 0.00001 2.10069 A54 2.25052 -0.00000 0.00000 -0.00001 -0.00001 2.25051 A55 1.99677 -0.00000 0.00000 -0.00000 -0.00000 1.99677 A56 2.07860 0.00000 -0.00000 0.00000 0.00000 2.07860 A57 2.20779 -0.00000 0.00000 -0.00000 0.00000 2.20779 A58 2.11629 -0.00000 0.00000 -0.00000 0.00000 2.11629 A59 2.08749 0.00000 -0.00000 0.00000 0.00000 2.08749 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10647 -0.00000 0.00000 -0.00000 -0.00000 2.10647 A62 2.10091 0.00000 0.00000 0.00001 0.00001 2.10092 A63 2.07578 -0.00000 -0.00000 -0.00001 -0.00001 2.07577 A64 2.08705 -0.00000 0.00000 -0.00000 0.00000 2.08705 A65 2.10229 -0.00000 0.00000 -0.00000 0.00000 2.10229 A66 2.09384 0.00000 -0.00001 0.00001 -0.00000 2.09384 A67 2.10013 0.00000 -0.00001 0.00001 0.00000 2.10013 A68 2.09089 -0.00000 0.00000 -0.00001 -0.00001 2.09089 A69 2.09216 -0.00000 0.00001 -0.00000 0.00000 2.09216 A70 2.08728 -0.00000 0.00001 -0.00001 -0.00000 2.08728 A71 2.09337 0.00000 -0.00001 0.00000 -0.00000 2.09337 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10601 0.00000 -0.00000 0.00000 -0.00000 2.10601 A74 2.07841 0.00000 -0.00001 0.00000 -0.00000 2.07841 A75 2.09876 -0.00000 0.00001 -0.00000 0.00000 2.09876 A76 3.14167 0.00000 -0.00004 0.00002 -0.00002 3.14165 A77 3.14133 0.00001 -0.00016 0.00053 0.00037 3.14170 D1 0.00859 0.00000 -0.00001 0.00007 0.00006 0.00865 D2 3.13747 0.00000 0.00001 0.00004 0.00005 3.13753 D3 -0.00967 -0.00000 0.00002 -0.00008 -0.00005 -0.00973 D4 3.12825 0.00000 0.00006 -0.00001 0.00005 3.12830 D5 -0.89815 -0.00000 0.00020 -0.00005 0.00015 -0.89800 D6 1.64446 -0.00000 0.00019 -0.00005 0.00013 1.64459 D7 2.86385 0.00000 0.00019 -0.00003 0.00016 2.86401 D8 -0.00659 -0.00001 0.00010 -0.00025 -0.00015 -0.00674 D9 3.13460 -0.00000 -0.00001 -0.00002 -0.00003 3.13457 D10 0.00540 0.00001 -0.00005 0.00023 0.00018 0.00559 D11 -3.13139 0.00000 -0.00003 0.00004 0.00001 -3.13138 D12 -0.00125 -0.00000 0.00007 -0.00001 0.00007 -0.00119 D13 3.13370 -0.00000 -0.00001 0.00003 0.00003 3.13373 D14 0.00495 0.00001 -0.00011 0.00016 0.00005 0.00501 D15 -3.13625 -0.00000 -0.00000 -0.00006 -0.00006 -3.13631 D16 -0.00279 -0.00000 -0.00002 -0.00015 -0.00017 -0.00296 D17 3.13425 0.00000 -0.00003 0.00003 0.00000 3.13425 D18 -3.13686 -0.00001 0.00008 -0.00020 -0.00012 -3.13699 D19 0.00018 0.00000 0.00006 -0.00002 0.00004 0.00022 D20 -0.82743 -0.00000 -0.00021 0.00004 -0.00017 -0.82760 D21 -2.98073 -0.00000 -0.00022 0.00004 -0.00018 -2.98091 D22 1.22549 -0.00000 -0.00023 0.00004 -0.00019 1.22530 D23 2.30596 0.00000 -0.00031 0.00009 -0.00022 2.30575 D24 0.15266 0.00000 -0.00032 0.00009 -0.00022 0.15244 D25 -1.92430 0.00000 -0.00033 0.00009 -0.00024 -1.92454 D26 -0.00492 -0.00000 -0.00001 -0.00005 -0.00005 -0.00498 D27 -3.13456 -0.00000 -0.00003 -0.00002 -0.00005 -3.13461 D28 -0.00286 -0.00000 0.00003 -0.00001 0.00001 -0.00285 D29 -3.13774 0.00000 -0.00000 0.00001 0.00001 -3.13773 D30 1.20800 0.00000 -0.00009 0.00009 -0.00001 1.20799 D31 -1.29187 0.00000 -0.00008 0.00010 0.00001 -1.29186 D32 -2.59588 -0.00000 -0.00008 0.00007 -0.00002 -2.59590 D33 -2.96619 0.00000 -0.00007 0.00008 0.00001 -2.96618 D34 0.81714 0.00000 -0.00006 0.00009 0.00003 0.81716 D35 -0.48688 -0.00000 -0.00006 0.00006 -0.00000 -0.48688 D36 -0.86391 0.00000 -0.00007 0.00008 0.00001 -0.86391 D37 2.91941 0.00000 -0.00006 0.00009 0.00003 2.91943 D38 1.61539 -0.00000 -0.00006 0.00006 -0.00000 1.61539 D39 -0.04070 0.00000 0.00001 0.00006 0.00006 -0.04064 D40 -2.56021 -0.00000 -0.00003 -0.00004 -0.00008 -2.56029 D41 2.45033 0.00000 0.00000 0.00005 0.00005 2.45038 D42 -0.06918 -0.00000 -0.00004 -0.00006 -0.00009 -0.06927 D43 0.07509 -0.00000 0.00005 -0.00004 0.00001 0.07509 D44 2.66963 -0.00000 0.00001 0.00000 0.00001 2.66964 D45 -2.39635 -0.00000 0.00003 -0.00002 0.00001 -2.39634 D46 0.19819 0.00000 -0.00001 0.00003 0.00001 0.19821 D47 -2.86906 -0.00000 -0.00005 -0.00013 -0.00018 -2.86924 D48 0.28726 -0.00000 -0.00003 -0.00014 -0.00017 0.28709 D49 -0.28071 0.00000 -0.00001 -0.00003 -0.00003 -0.28074 D50 2.87561 0.00000 0.00001 -0.00003 -0.00002 2.87559 D51 2.30040 -0.00000 -0.00004 -0.00014 -0.00018 2.30022 D52 -0.82647 -0.00000 -0.00002 -0.00014 -0.00016 -0.82663 D53 0.06089 0.00000 0.00008 0.00012 0.00020 0.06109 D54 3.06553 0.00000 0.00009 0.00012 0.00021 3.06575 D55 -2.48477 -0.00000 0.00004 0.00001 0.00005 -2.48472 D56 0.51987 -0.00000 0.00005 0.00001 0.00006 0.51994 D57 1.22805 0.00000 0.00007 0.00012 0.00019 1.22824 D58 -2.05049 0.00000 0.00008 0.00013 0.00021 -2.05028 D59 -0.20702 0.00000 0.00004 0.00003 0.00007 -0.20695 D60 -2.55925 0.00000 0.00003 0.00004 0.00007 -2.55918 D61 2.32216 -0.00000 0.00001 -0.00009 -0.00008 2.32208 D62 -0.03008 -0.00000 -0.00001 -0.00007 -0.00008 -0.03015 D63 3.13379 -0.00000 0.00002 -0.00003 -0.00001 3.13378 D64 -0.21020 0.00000 0.00001 0.00001 0.00002 -0.21018 D65 -0.02263 -0.00000 0.00000 -0.00003 -0.00003 -0.02265 D66 2.91657 0.00000 -0.00001 0.00002 0.00000 2.91657 D67 -2.83387 0.00000 -0.00005 0.00007 0.00002 -2.83386 D68 0.50788 0.00000 -0.00009 0.00004 -0.00005 0.50783 D69 0.50600 0.00000 -0.00004 0.00003 -0.00001 0.50598 D70 -2.43543 -0.00000 -0.00008 -0.00001 -0.00009 -2.43552 D71 -0.27015 -0.00000 0.00009 -0.00004 0.00004 -0.27011 D72 2.65626 -0.00000 0.00012 -0.00001 0.00011 2.65637 D73 2.74698 0.00000 -0.00008 0.00002 -0.00005 2.74693 D74 -0.25210 0.00000 -0.00009 0.00002 -0.00007 -0.25217 D75 -0.11807 0.00000 -0.00025 0.00011 -0.00014 -0.11820 D76 3.01011 0.00000 -0.00023 0.00008 -0.00015 3.00997 D77 1.20203 -0.00000 -0.00024 0.00008 -0.00016 1.20187 D78 -1.95298 -0.00000 -0.00022 0.00005 -0.00017 -1.95315 D79 -2.73455 0.00000 -0.00022 0.00007 -0.00015 -2.73470 D80 0.39363 -0.00000 -0.00019 0.00003 -0.00016 0.39347 D81 0.00927 0.00000 -0.00003 0.00007 0.00004 0.00931 D82 -3.13961 0.00000 -0.00001 0.00004 0.00004 -3.13958 D83 -3.12825 -0.00000 -0.00007 -0.00001 -0.00008 -3.12833 D84 0.00605 -0.00000 -0.00004 -0.00004 -0.00008 0.00597 D85 -3.02630 -0.00000 -0.00046 -0.00021 -0.00067 -3.02697 D86 0.11626 -0.00000 -0.00046 -0.00020 -0.00065 0.11560 D87 0.12289 -0.00000 -0.00049 -0.00018 -0.00067 0.12222 D88 -3.01774 -0.00000 -0.00048 -0.00017 -0.00065 -3.01839 D89 -3.13385 -0.00000 -0.00002 -0.00000 -0.00002 -3.13388 D90 0.01586 -0.00000 -0.00005 -0.00002 -0.00007 0.01579 D91 0.00677 -0.00000 -0.00002 -0.00001 -0.00004 0.00674 D92 -3.12669 -0.00000 -0.00006 -0.00003 -0.00009 -3.12678 D93 3.13533 0.00000 0.00001 0.00000 0.00001 3.13534 D94 -0.00495 0.00000 0.00001 0.00000 0.00001 -0.00494 D95 -0.00532 0.00000 0.00002 0.00001 0.00003 -0.00529 D96 3.13759 0.00000 0.00001 0.00001 0.00002 3.13761 D97 -0.00349 0.00000 0.00001 0.00001 0.00002 -0.00346 D98 -3.14110 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D99 3.13010 0.00000 0.00005 0.00003 0.00007 3.13017 D100 -0.00752 0.00000 0.00003 0.00001 0.00004 -0.00748 D101 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D102 -3.14072 -0.00000 0.00000 -0.00003 -0.00003 -3.14075 D103 3.13631 0.00000 0.00002 0.00001 0.00003 3.13634 D104 -0.00309 -0.00000 0.00002 -0.00001 0.00001 -0.00308 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 0.00003 0.00002 -3.14102 D108 -0.00074 0.00000 -0.00001 0.00002 0.00001 -0.00073 D109 0.00061 -0.00000 -0.00000 -0.00001 -0.00001 0.00061 D110 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D111 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D112 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002630 0.000006 NO RMS Displacement 0.000477 0.000004 NO Predicted change in Energy=-1.426097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628646 5.307027 7.290909 2 9 0 -1.108823 7.934514 3.831096 3 9 0 3.896710 9.618529 3.887251 4 8 0 3.107521 5.624598 4.902623 5 1 0 3.250749 5.387540 3.964705 6 7 0 5.263057 7.452373 0.954501 7 7 0 4.348287 6.050664 2.459449 8 7 0 4.952361 7.083473 3.085494 9 7 0 2.051797 7.542629 8.479574 10 7 0 -0.382826 9.407208 15.452446 11 6 0 4.558058 6.317719 1.183000 12 6 0 5.489200 7.908479 2.174813 13 6 0 4.937861 7.167722 4.537903 14 6 0 3.536186 6.925543 5.063568 15 6 0 2.419580 8.007662 4.925856 16 6 0 1.063098 7.515808 4.589895 17 6 0 0.120577 8.369576 4.147016 18 6 0 0.353088 9.800145 4.249532 19 6 0 1.642053 10.184916 4.199660 20 6 0 2.664515 9.346172 4.364944 21 6 0 3.071422 7.577415 6.296172 22 6 0 2.288658 6.919381 7.362999 23 6 0 0.993660 5.528180 8.867608 24 6 0 1.317700 6.766827 9.349991 25 6 0 0.951822 7.318264 10.668364 26 6 0 0.326019 6.525497 11.639826 27 6 0 -0.020817 7.057962 12.871193 28 6 0 0.261408 8.401306 13.147594 29 6 0 0.890931 9.202655 12.189013 30 6 0 1.231985 8.659500 10.959378 31 6 0 -0.095508 8.958479 14.424284 32 1 0 4.189445 5.672198 0.399038 33 1 0 6.019529 8.810326 2.444305 34 1 0 0.830305 6.465705 4.716170 35 1 0 -0.477372 10.438598 4.545743 36 1 0 3.700503 8.369240 6.690603 37 1 0 0.422230 4.743320 9.341084 38 1 0 0.112227 5.481051 11.440826 39 1 0 -0.504394 6.441044 13.620027 40 1 0 1.107713 10.241708 12.410191 41 1 0 1.719187 9.270547 10.209021 42 1 0 5.327093 8.141168 4.825168 43 1 0 5.579558 6.383333 4.948168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134951 0.000000 3 F 5.942899 5.281517 0.000000 4 O 2.826982 4.925590 4.195865 0.000000 5 H 3.701530 5.050821 4.280717 0.977957 0.000000 6 N 7.613246 7.007718 3.893604 4.855385 4.168243 7 N 5.593965 5.933831 3.869393 2.773109 1.977403 8 N 5.646978 6.165885 2.860720 2.972156 2.558259 9 N 2.567079 5.634841 5.366796 4.193801 5.144505 10 N 9.352443 11.736766 12.333403 11.738373 12.701526 11 C 6.849051 6.460648 4.318067 4.052169 3.211258 12 C 6.917071 6.802783 2.897022 4.281292 3.817004 13 C 4.689576 6.135954 2.741130 2.421651 2.518720 14 C 3.349529 4.910510 2.960722 1.379172 1.911656 15 C 3.675932 3.695061 2.419815 2.480484 2.911991 16 C 3.534690 2.338446 3.597847 2.802524 3.115478 17 C 4.640855 1.341830 3.985793 4.126461 4.327095 18 C 5.573610 2.406834 3.566720 5.044663 5.286648 19 C 5.774929 3.573160 2.345607 4.841308 5.065365 20 C 5.094014 4.063970 1.349323 3.786221 4.021769 21 C 2.868059 4.866062 3.263456 2.399328 3.203662 22 C 1.743702 5.004769 4.685303 2.898353 3.849748 23 C 1.714088 5.964673 7.068423 4.494309 5.399322 24 C 2.543133 6.140823 6.680197 4.928207 5.885611 25 C 3.988780 7.167583 7.742550 6.384302 7.345189 26 C 4.700488 8.063520 9.078497 7.344268 8.291952 27 C 6.076683 9.147429 10.129894 8.679812 9.634261 28 C 6.763480 9.428285 10.022525 9.153688 10.116540 29 C 6.301711 8.686885 8.838943 8.414703 9.368195 30 C 4.985387 7.537731 7.618102 7.029406 7.981640 31 C 8.197002 10.690694 11.287273 10.584714 11.547806 32 H 7.361312 6.705873 5.275116 4.631966 3.698130 33 H 7.419064 7.314618 2.691030 4.967090 4.657599 34 H 2.934138 2.588624 4.475516 2.434736 2.754212 35 H 6.189044 2.679532 4.498746 6.012772 6.304735 36 H 3.745678 5.612074 3.075386 3.328898 4.064890 37 H 2.444673 6.548878 8.098393 5.261879 6.109090 38 H 4.421722 8.088166 9.407313 7.193086 8.108726 39 H 6.774481 9.920632 11.144194 9.471306 10.413270 40 H 7.129481 9.156258 8.989292 9.037727 9.974055 41 H 4.922709 7.103559 6.695333 6.586219 7.510986 42 H 5.271693 6.515512 2.260150 3.356431 3.554444 43 H 4.717687 6.956181 3.797896 2.586256 2.717013 6 7 8 9 10 6 N 0.000000 7 N 2.250880 0.000000 8 N 2.184891 1.350382 0.000000 9 N 8.182118 6.613753 6.141677 0.000000 10 N 15.680809 14.229117 13.667680 7.617413 0.000000 11 C 1.355240 1.320850 2.088381 7.811641 15.413447 12 C 1.322246 2.198677 1.340959 7.190243 14.595287 13 C 3.609370 2.432157 1.454923 4.899662 12.347155 14 C 4.488214 2.864674 2.437883 3.775354 11.377438 15 C 4.915828 3.692278 3.264359 3.602836 10.982773 16 C 5.555156 4.180659 4.192434 4.013458 11.120391 17 C 6.121970 5.108695 5.111461 4.815029 11.364103 18 C 6.362158 5.764081 5.467047 5.086771 11.233932 19 C 5.577590 5.238710 4.671023 5.046507 11.459937 20 C 4.687218 4.162496 3.462808 4.534134 11.498813 21 C 5.775149 4.322245 3.753714 2.409998 9.955768 22 C 7.085195 5.389021 5.041756 1.300492 8.874979 23 C 9.194973 7.251966 7.177959 2.308295 7.765414 24 C 9.301616 7.561542 7.249480 1.377822 6.863188 25 C 10.628446 8.973799 8.576675 2.459896 5.388173 26 C 11.807185 10.034113 9.741200 3.741665 4.831437 27 C 13.041566 11.336143 10.976934 4.880262 3.508970 28 C 13.213194 11.681804 11.179785 5.072794 2.596000 29 C 12.181676 10.795961 10.191183 4.226492 3.509173 30 C 10.853767 9.421580 8.850035 2.840585 4.832633 31 C 14.574554 13.090454 12.552482 6.477278 1.158027 32 H 2.151791 2.100895 3.129022 8.565227 16.169757 33 H 2.153091 3.226300 2.128847 7.333105 14.510621 34 H 5.896859 4.200148 4.475722 4.100612 11.197846 35 H 7.400478 6.847888 6.547610 5.500759 10.955769 36 H 6.015404 4.868068 4.027053 2.569423 9.722183 37 H 10.055215 8.029942 8.070366 3.351688 7.729728 38 H 11.848214 9.946547 9.788066 4.096468 5.634969 39 H 13.953559 12.176182 11.881300 5.845670 3.488648 40 H 12.501204 11.273129 10.569094 4.860666 3.489041 41 H 10.075262 8.794071 8.122891 2.467249 5.650720 42 H 3.931997 3.305283 2.070171 4.943733 12.130337 43 H 4.146372 2.796502 2.086416 5.124441 12.451252 11 12 13 14 15 11 C 0.000000 12 C 2.093140 0.000000 13 C 3.481685 2.537103 0.000000 14 C 4.058631 3.622891 1.516465 0.000000 15 C 4.630116 4.123184 2.682861 1.561011 0.000000 16 C 5.025644 5.057389 3.890713 2.586299 1.481497 17 C 5.717233 5.737971 4.980308 3.819906 2.454178 18 C 6.262004 5.853419 5.294615 4.365559 2.817942 19 C 5.706009 4.907413 4.481095 3.867504 2.423292 20 C 4.783493 3.852594 3.153356 2.665957 1.471810 21 C 5.471878 4.789661 2.596719 1.469781 1.577268 22 C 6.610943 6.175684 3.880866 2.616056 2.672296 23 C 8.507732 8.406498 6.082036 4.784117 4.870163 24 C 8.797805 8.377826 6.035103 4.829109 4.725122 25 C 10.196968 9.647620 7.313940 6.184408 5.967074 26 C 11.282666 10.870030 8.492281 7.328873 7.187295 27 C 12.574893 12.062182 9.697642 8.580724 8.365755 28 C 12.882316 12.164482 9.875106 8.846102 8.509385 29 C 11.954204 11.095187 8.891460 7.934392 7.517860 30 C 10.588875 9.790633 7.562688 6.563271 6.183742 31 C 14.281488 13.503370 11.237532 10.244268 9.871669 32 H 1.080356 3.137466 4.463958 4.873957 5.392485 33 H 3.152757 1.080371 2.872509 4.071847 4.445447 34 H 5.138222 5.499581 4.170925 2.766573 2.224274 35 H 7.324291 6.900927 6.326408 5.358950 3.800824 36 H 5.939514 4.878944 2.758408 2.181400 2.210392 37 H 9.281064 9.329944 7.024186 5.723282 5.842908 38 H 11.211085 10.984682 8.589641 7.381021 7.358836 39 H 13.428450 13.002671 10.612783 9.474915 9.305510 40 H 12.383554 11.375604 9.278596 8.418272 7.920052 41 H 9.911985 8.978682 6.851519 5.939379 5.476976 42 H 4.145090 2.665484 1.087024 2.177597 2.912318 43 H 3.901828 3.166345 1.093325 2.117234 3.553084 16 17 18 19 20 16 C 0.000000 17 C 1.346628 0.000000 18 C 2.416228 1.452962 0.000000 19 C 2.758915 2.369203 1.346094 0.000000 20 C 2.442411 2.733652 2.358413 1.332756 0.000000 21 C 2.636008 3.735488 4.064308 3.638340 2.650229 22 C 3.089956 4.140796 4.662500 4.592226 3.875425 23 C 4.717448 5.578511 6.323499 6.625356 6.135373 24 C 4.825382 5.574303 6.012169 6.189867 5.772142 25 C 6.082696 6.657642 6.907938 7.109026 6.839505 26 C 7.157201 7.719134 8.083346 8.395199 8.145470 27 C 8.364473 8.823355 9.054966 9.366882 9.208865 28 C 8.640662 9.001735 9.007811 9.227837 9.154378 29 C 7.785993 8.121649 7.980077 8.084478 8.023855 30 C 6.473552 6.908514 6.862621 6.941818 6.783083 31 C 10.006941 10.296394 10.219355 10.443477 10.438312 32 H 5.544026 6.154582 6.825239 6.426395 5.617108 33 H 5.553876 6.155577 6.028859 4.912541 3.902833 34 H 1.082984 2.110065 3.400584 3.841647 3.432896 35 H 3.304195 2.190292 1.088589 2.162427 3.331297 36 H 3.478106 4.391549 4.383093 3.706574 2.726968 37 H 5.538158 6.341850 7.176361 7.585063 7.139752 38 H 7.209691 7.844954 8.392097 8.769333 8.457035 39 H 9.227970 9.687505 9.991246 10.361811 10.204818 40 H 8.281881 8.529911 8.207362 8.228096 8.243277 41 H 5.923187 6.333657 6.136954 6.079017 5.920524 42 H 4.316026 5.255461 5.274873 4.260010 2.958574 43 H 4.670040 5.864084 6.283207 5.524151 4.197147 21 22 23 24 25 21 C 0.000000 22 C 1.477785 0.000000 23 C 3.889568 2.424109 0.000000 24 C 3.613642 2.216792 1.368189 0.000000 25 C 4.865791 3.587711 2.539463 1.475146 0.000000 26 C 6.099050 4.722112 3.020857 2.506993 1.401373 27 C 7.284414 5.974368 4.404326 3.778261 2.422033 28 C 7.450971 6.306138 5.206662 4.267208 2.792174 29 C 6.490109 5.518821 4.954195 3.765028 2.422191 30 C 5.128346 4.132616 3.773257 2.485897 1.400748 31 C 8.831930 7.726830 6.620414 5.705168 4.230146 32 H 6.297302 7.325655 9.052649 9.463862 10.892694 33 H 5.004826 6.456673 8.791511 8.600673 9.774612 34 H 2.958869 3.055867 4.259117 4.669104 6.014170 35 H 4.883063 5.288927 6.704823 6.307534 7.018943 36 H 1.085498 2.132491 4.487535 3.913799 4.947967 37 H 4.931714 3.483046 1.080147 2.212809 2.944907 38 H 6.294366 4.840900 2.720403 2.734589 2.162630 39 H 8.229013 6.868794 5.065863 4.653962 3.406229 40 H 6.952398 6.156836 5.897478 4.635053 3.406580 41 H 4.472765 3.735254 4.041174 2.677263 2.147382 42 H 2.751313 4.143120 6.476702 6.199845 7.345959 43 H 3.087668 4.116890 6.092927 6.138937 7.416918 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407529 1.400222 0.000000 29 C 2.790681 2.428243 1.399049 0.000000 30 C 2.416144 2.790964 2.407691 1.386844 0.000000 31 C 3.721597 2.455531 1.437973 2.455427 3.722526 32 H 11.916774 13.236363 13.616284 12.741578 11.366236 33 H 11.054144 12.176886 12.160742 11.018882 9.769841 34 H 6.942255 8.220681 8.669436 7.958515 6.629611 35 H 8.141487 8.997237 8.870637 7.862530 6.871812 36 H 6.267483 7.332624 7.315815 6.230633 4.939663 37 H 2.910262 4.244470 5.281689 5.311877 4.314052 38 H 1.084516 2.133143 3.385735 3.875112 3.404143 39 H 2.148933 1.084060 2.156913 3.408992 3.874998 40 H 3.874885 3.409156 2.155708 1.084226 2.150275 41 H 3.394616 3.874314 3.393510 2.147320 1.083411 42 H 8.605853 9.721729 9.746365 8.662130 7.393721 43 H 8.508711 9.725927 9.979255 9.075331 7.759960 31 32 33 34 35 31 C 0.000000 32 H 15.028905 0.000000 33 H 13.451227 4.168953 0.000000 34 H 10.065711 5.527305 6.130796 0.000000 35 H 9.996106 7.854484 7.019760 4.186042 0.000000 36 H 8.635203 6.862717 4.858341 3.969870 5.131988 37 H 6.623785 9.747559 9.769127 4.952067 7.499385 38 H 4.586576 11.772057 11.265774 6.834192 8.512759 39 H 2.674228 14.050544 13.155676 9.003372 9.915836 40 H 2.674133 13.215343 11.202396 8.575146 8.025011 41 H 4.599885 10.737135 8.887945 6.231265 6.185623 42 H 11.055118 5.194293 2.568218 4.800016 6.248846 43 H 11.341716 4.809648 3.514712 4.755630 7.300241 36 37 38 39 40 36 H 0.000000 37 H 5.560523 0.000000 38 H 6.616795 2.247057 0.000000 39 H 8.331627 4.695769 2.459822 0.000000 40 H 6.553044 6.334159 4.959286 4.302050 0.000000 41 H 4.137298 4.788652 4.296503 4.958362 2.482379 42 H 2.485490 7.483084 8.833911 10.688602 8.930175 43 H 3.242029 6.970322 8.535832 10.593344 9.516630 41 42 43 41 H 0.000000 42 H 6.578629 0.000000 43 H 7.135478 1.780127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637630 0.0618718 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2584993492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000303 -0.000271 0.000185 Rot= 1.000000 0.000005 -0.000005 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2641 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2234 2142. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374024 A.U. after 6 cycles NFock= 6 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 -0.000005498 -0.000008247 0.000002084 2 9 0.000000665 0.000000545 -0.000000173 3 9 -0.000002820 -0.000002756 0.000003640 4 8 0.000002470 -0.000014243 -0.000011564 5 1 -0.000003507 0.000009341 0.000014670 6 7 0.000006523 0.000022416 -0.000020542 7 7 0.000006058 -0.000009924 0.000002299 8 7 -0.000015502 0.000006718 -0.000022152 9 7 -0.000003441 0.000002448 -0.000002755 10 7 -0.000005655 0.000002109 0.000004454 11 6 -0.000002006 0.000006575 0.000027768 12 6 0.000007545 -0.000013944 0.000001716 13 6 -0.000001429 -0.000002148 -0.000000384 14 6 -0.000008076 0.000020153 0.000002073 15 6 0.000009011 -0.000013678 -0.000012011 16 6 -0.000004519 0.000011546 0.000001078 17 6 -0.000004121 -0.000004989 0.000000489 18 6 0.000000813 0.000005846 0.000003620 19 6 0.000003271 0.000007482 -0.000006138 20 6 0.000002728 0.000001508 0.000007006 21 6 0.000005324 -0.000003829 0.000008567 22 6 -0.000000027 0.000006520 -0.000001441 23 6 0.000004875 -0.000000664 -0.000005152 24 6 -0.000003561 -0.000003106 0.000004309 25 6 0.000001719 0.000001476 -0.000001368 26 6 0.000000175 -0.000005785 -0.000008013 27 6 -0.000003631 0.000001219 0.000011040 28 6 -0.000003044 -0.000004138 -0.000006042 29 6 -0.000000093 0.000005396 0.000005452 30 6 0.000002546 -0.000009211 -0.000001012 31 6 0.000010219 -0.000013880 -0.000000437 32 1 -0.000000017 0.000005088 0.000001026 33 1 -0.000000540 0.000000812 0.000002083 34 1 0.000001810 0.000000663 -0.000002144 35 1 0.000001861 0.000000072 0.000003955 36 1 0.000000660 -0.000001267 -0.000001523 37 1 0.000001654 -0.000000470 -0.000001841 38 1 -0.000001910 0.000000881 0.000000476 39 1 0.000000443 -0.000002842 -0.000002635 40 1 0.000000350 -0.000005011 0.000000323 41 1 -0.000000160 -0.000001302 0.000001519 42 1 -0.000000768 0.000000627 -0.000000165 43 1 -0.000000396 0.000001994 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027768 RMS 0.000006969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019520 RMS 0.000003810 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= -1.39D-08 DEPred=-1.43D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.71D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00181 0.00573 0.01041 0.01111 Eigenvalues --- 0.01438 0.01452 0.01538 0.01715 0.01783 Eigenvalues --- 0.01788 0.01816 0.01866 0.02027 0.02084 Eigenvalues --- 0.02093 0.02113 0.02145 0.02149 0.02180 Eigenvalues --- 0.02182 0.02204 0.02206 0.02213 0.02329 Eigenvalues --- 0.02379 0.02394 0.02481 0.02516 0.02518 Eigenvalues --- 0.02597 0.02902 0.03243 0.03477 0.04661 Eigenvalues --- 0.05683 0.05835 0.06030 0.06413 0.06865 Eigenvalues --- 0.08455 0.08884 0.09277 0.11068 0.12620 Eigenvalues --- 0.12836 0.15513 0.15816 0.15957 0.15985 Eigenvalues --- 0.15994 0.16000 0.16006 0.16025 0.16073 Eigenvalues --- 0.16338 0.17462 0.17805 0.20443 0.21075 Eigenvalues --- 0.22007 0.22363 0.22916 0.22955 0.23515 Eigenvalues --- 0.23753 0.24064 0.24240 0.24595 0.24701 Eigenvalues --- 0.24996 0.25098 0.25983 0.26561 0.27214 Eigenvalues --- 0.29448 0.30107 0.30428 0.31421 0.33241 Eigenvalues --- 0.33364 0.34302 0.34417 0.34801 0.34932 Eigenvalues --- 0.35050 0.35202 0.35253 0.35288 0.35396 Eigenvalues --- 0.35438 0.35517 0.35582 0.35660 0.35864 Eigenvalues --- 0.35967 0.36032 0.38804 0.40015 0.41889 Eigenvalues --- 0.42499 0.44409 0.45730 0.46407 0.46549 Eigenvalues --- 0.46799 0.47676 0.48294 0.48916 0.50199 Eigenvalues --- 0.50420 0.51706 0.51939 0.53047 0.54257 Eigenvalues --- 0.55197 0.55676 0.57224 0.58584 0.61063 Eigenvalues --- 0.64446 0.72033 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.62774005D-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: 2.45836 -1.45836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081866 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00001 0.00001 0.00001 0.00002 3.29513 R2 3.23916 -0.00000 -0.00001 -0.00000 -0.00001 3.23914 R3 2.53569 0.00000 -0.00003 0.00000 -0.00003 2.53567 R4 2.54985 -0.00000 0.00003 0.00000 0.00003 2.54988 R5 1.84807 -0.00002 0.00001 -0.00001 -0.00001 1.84806 R6 2.60626 0.00001 -0.00000 -0.00000 -0.00000 2.60625 R7 2.56103 0.00001 0.00000 0.00001 0.00001 2.56105 R8 2.49868 -0.00000 -0.00002 0.00000 -0.00002 2.49866 R9 2.55185 -0.00001 0.00003 -0.00000 0.00002 2.55187 R10 2.49604 -0.00001 -0.00001 -0.00001 -0.00001 2.49603 R11 2.53405 -0.00000 0.00002 -0.00000 0.00002 2.53406 R12 2.74941 0.00001 -0.00001 0.00001 -0.00001 2.74940 R13 2.45757 0.00000 -0.00000 0.00000 -0.00000 2.45757 R14 2.60371 0.00000 0.00001 0.00000 0.00002 2.60372 R15 2.18835 0.00001 0.00000 0.00000 0.00001 2.18836 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86570 0.00000 0.00003 0.00001 0.00004 2.86574 R19 2.05418 -0.00000 -0.00000 -0.00000 -0.00001 2.05417 R20 2.06609 -0.00000 -0.00001 -0.00000 -0.00001 2.06607 R21 2.94988 -0.00001 -0.00004 0.00003 -0.00001 2.94987 R22 2.77748 -0.00000 -0.00001 -0.00002 -0.00003 2.77745 R23 2.79962 -0.00000 0.00000 -0.00003 -0.00003 2.79959 R24 2.78132 -0.00000 -0.00003 -0.00003 -0.00006 2.78126 R25 2.98061 0.00000 0.00007 0.00002 0.00009 2.98070 R26 2.54476 -0.00000 0.00001 0.00001 0.00001 2.54477 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74570 0.00001 0.00001 -0.00002 -0.00001 2.74569 R29 2.54375 0.00000 0.00001 0.00003 0.00004 2.54379 R30 2.05714 -0.00000 0.00001 0.00000 0.00001 2.05714 R31 2.51854 0.00000 0.00001 0.00002 0.00003 2.51858 R32 2.79261 0.00000 -0.00001 0.00000 -0.00000 2.79261 R33 2.05129 -0.00000 -0.00001 -0.00000 -0.00001 2.05129 R34 2.58550 0.00000 0.00001 0.00000 0.00001 2.58551 R35 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78762 0.00000 0.00001 0.00000 0.00001 2.78763 R37 2.64821 0.00000 0.00001 0.00000 0.00001 2.64822 R38 2.64703 -0.00000 0.00003 -0.00000 0.00002 2.64705 R39 2.61854 0.00001 -0.00002 0.00001 -0.00001 2.61853 R40 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04943 R41 2.64604 -0.00000 0.00002 -0.00000 0.00001 2.64605 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64382 0.00000 0.00001 -0.00000 0.00001 2.64383 R44 2.71738 -0.00000 -0.00002 -0.00000 -0.00002 2.71735 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 1.55368 -0.00000 0.00001 -0.00000 0.00001 1.55369 A2 1.87030 -0.00001 0.00001 -0.00002 -0.00001 1.87029 A3 1.79483 -0.00002 0.00003 -0.00001 0.00001 1.79485 A4 1.79501 -0.00001 0.00001 -0.00001 -0.00000 1.79501 A5 1.91218 0.00001 -0.00001 0.00001 -0.00000 1.91218 A6 2.09744 -0.00000 -0.00005 -0.00000 -0.00005 2.09738 A7 2.27354 -0.00001 0.00006 -0.00000 0.00006 2.27360 A8 1.94936 0.00000 0.00001 0.00000 0.00001 1.94937 A9 1.99855 0.00002 -0.00002 0.00001 -0.00000 1.99855 A10 2.15964 -0.00001 0.00002 -0.00001 0.00002 2.15965 A11 2.12500 -0.00001 -0.00001 -0.00001 -0.00001 2.12498 A12 1.92418 0.00001 -0.00001 0.00000 -0.00001 1.92417 A13 2.21695 -0.00000 0.00003 0.00000 0.00003 2.21697 A14 2.14205 -0.00000 -0.00002 -0.00001 -0.00002 2.14203 A15 1.92410 0.00001 -0.00003 0.00002 -0.00001 1.92409 A16 1.88820 -0.00000 0.00003 0.00000 0.00003 1.88823 A17 1.90414 -0.00000 0.00000 -0.00001 -0.00001 1.90413 A18 1.96316 -0.00000 0.00001 -0.00000 0.00000 1.96317 A19 1.87323 -0.00000 -0.00001 -0.00001 -0.00002 1.87321 A20 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97956 0.00000 0.00001 -0.00000 0.00001 1.97957 A22 2.00565 0.00000 -0.00001 -0.00000 -0.00002 2.00563 A23 2.00198 -0.00000 -0.00000 -0.00000 -0.00001 2.00197 A24 2.11750 -0.00000 -0.00001 -0.00003 -0.00004 2.11746 A25 2.10848 -0.00000 -0.00001 0.00004 0.00003 2.10851 A26 2.03176 0.00000 0.00004 -0.00001 0.00003 2.03179 A27 2.14720 -0.00000 0.00009 -0.00005 0.00004 2.14725 A28 1.94753 0.00000 -0.00001 0.00003 0.00002 1.94754 A29 2.07699 0.00000 -0.00004 0.00002 -0.00002 2.07698 A30 2.10644 -0.00000 -0.00006 -0.00000 -0.00007 2.10638 A31 2.10011 0.00000 -0.00001 -0.00000 -0.00001 2.10010 A32 2.08552 -0.00000 -0.00000 0.00000 0.00000 2.08552 A33 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A34 2.10963 -0.00000 0.00004 -0.00001 0.00003 2.10966 A35 2.07426 0.00000 -0.00003 0.00001 -0.00002 2.07424 A36 2.08177 -0.00000 -0.00001 -0.00000 -0.00001 2.08176 A37 2.01757 0.00000 0.00003 0.00005 0.00008 2.01765 A38 2.06528 -0.00000 -0.00005 -0.00002 -0.00006 2.06521 A39 2.18088 -0.00000 0.00004 -0.00003 0.00001 2.18089 A40 2.15332 -0.00000 -0.00005 -0.00008 -0.00014 2.15318 A41 2.06061 -0.00001 0.00001 -0.00005 -0.00004 2.06057 A42 2.12898 0.00000 -0.00003 -0.00001 -0.00005 2.12894 A43 2.08509 0.00000 0.00003 0.00007 0.00010 2.08519 A44 2.18391 0.00001 -0.00000 0.00001 0.00001 2.18392 A45 2.03197 -0.00000 0.00004 -0.00001 0.00003 2.03200 A46 2.12910 0.00000 0.00002 -0.00001 0.00000 2.12910 A47 1.93501 -0.00000 0.00002 -0.00003 -0.00001 1.93500 A48 1.94924 -0.00000 -0.00003 0.00002 -0.00001 1.94923 A49 1.99292 -0.00000 -0.00001 0.00000 -0.00001 1.99291 A50 2.19246 0.00000 0.00000 -0.00000 -0.00000 2.19246 A51 2.09774 -0.00000 0.00001 0.00000 0.00001 2.09775 A52 1.93198 0.00000 -0.00001 0.00001 0.00000 1.93198 A53 2.10069 -0.00000 0.00001 -0.00001 0.00001 2.10069 A54 2.25051 -0.00000 -0.00001 0.00000 -0.00001 2.25051 A55 1.99677 -0.00000 -0.00000 -0.00000 -0.00001 1.99676 A56 2.07860 0.00000 0.00000 -0.00000 0.00000 2.07860 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20780 A58 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A59 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10647 0.00000 -0.00000 0.00000 0.00000 2.10647 A62 2.10092 0.00000 0.00001 0.00001 0.00002 2.10093 A63 2.07577 -0.00000 -0.00001 -0.00001 -0.00002 2.07575 A64 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A65 2.10229 -0.00000 0.00000 -0.00000 0.00000 2.10229 A66 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A67 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A68 2.09089 -0.00000 -0.00001 -0.00000 -0.00001 2.09088 A69 2.09216 0.00000 0.00001 -0.00000 0.00000 2.09217 A70 2.08728 -0.00000 -0.00000 -0.00000 -0.00000 2.08728 A71 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A72 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10601 0.00000 -0.00000 0.00000 0.00000 2.10602 A74 2.07841 -0.00000 -0.00001 -0.00000 -0.00001 2.07840 A75 2.09876 -0.00000 0.00001 -0.00000 0.00000 2.09876 A76 3.14165 0.00000 -0.00003 0.00001 -0.00002 3.14162 A77 3.14170 -0.00001 0.00054 -0.00083 -0.00029 3.14141 D1 0.00865 -0.00000 0.00009 -0.00006 0.00003 0.00868 D2 3.13753 -0.00000 0.00008 -0.00004 0.00004 3.13757 D3 -0.00973 0.00000 -0.00008 0.00007 -0.00001 -0.00974 D4 3.12830 0.00000 0.00008 0.00006 0.00013 3.12843 D5 -0.89800 -0.00000 0.00022 -0.00004 0.00018 -0.89782 D6 1.64459 -0.00000 0.00019 -0.00011 0.00008 1.64468 D7 2.86401 0.00000 0.00024 -0.00011 0.00013 2.86414 D8 -0.00674 0.00000 -0.00022 0.00016 -0.00006 -0.00680 D9 3.13457 0.00000 -0.00005 0.00007 0.00002 3.13459 D10 0.00559 -0.00000 0.00027 -0.00027 -0.00000 0.00558 D11 -3.13138 0.00000 0.00001 -0.00002 -0.00001 -3.13139 D12 -0.00119 -0.00001 0.00010 -0.00018 -0.00009 -0.00128 D13 3.13373 -0.00000 0.00004 -0.00007 -0.00003 3.13370 D14 0.00501 0.00000 0.00008 0.00001 0.00009 0.00510 D15 -3.13631 0.00000 -0.00009 0.00010 0.00002 -3.13629 D16 -0.00296 0.00001 -0.00024 0.00030 0.00006 -0.00290 D17 3.13425 0.00000 0.00000 0.00007 0.00007 3.13431 D18 -3.13699 0.00000 -0.00018 0.00017 -0.00000 -3.13699 D19 0.00022 -0.00000 0.00006 -0.00006 0.00000 0.00022 D20 -0.82760 -0.00000 -0.00025 -0.00010 -0.00035 -0.82795 D21 -2.98091 -0.00000 -0.00026 -0.00011 -0.00037 -2.98128 D22 1.22530 0.00000 -0.00028 -0.00011 -0.00039 1.22491 D23 2.30575 0.00000 -0.00032 0.00004 -0.00028 2.30547 D24 0.15244 0.00000 -0.00033 0.00003 -0.00030 0.15214 D25 -1.92454 0.00000 -0.00035 0.00003 -0.00032 -1.92486 D26 -0.00498 0.00000 -0.00008 0.00003 -0.00004 -0.00502 D27 -3.13461 0.00000 -0.00007 0.00001 -0.00006 -3.13466 D28 -0.00285 0.00000 0.00002 0.00002 0.00004 -0.00281 D29 -3.13773 0.00000 0.00002 -0.00001 0.00001 -3.13772 D30 1.20799 0.00000 -0.00001 0.00002 0.00001 1.20800 D31 -1.29186 0.00000 0.00002 0.00008 0.00010 -1.29176 D32 -2.59590 0.00000 -0.00002 0.00007 0.00005 -2.59585 D33 -2.96618 0.00000 0.00001 0.00003 0.00004 -2.96613 D34 0.81716 0.00000 0.00004 0.00009 0.00013 0.81730 D35 -0.48688 -0.00000 -0.00000 0.00008 0.00008 -0.48680 D36 -0.86391 0.00000 0.00001 0.00003 0.00004 -0.86387 D37 2.91943 0.00000 0.00004 0.00008 0.00013 2.91956 D38 1.61539 -0.00000 -0.00000 0.00008 0.00007 1.61547 D39 -0.04064 -0.00000 0.00009 -0.00003 0.00006 -0.04058 D40 -2.56029 -0.00000 -0.00011 0.00001 -0.00011 -2.56039 D41 2.45038 -0.00000 0.00007 -0.00009 -0.00002 2.45036 D42 -0.06927 -0.00000 -0.00014 -0.00005 -0.00019 -0.06946 D43 0.07509 -0.00000 0.00001 -0.00001 -0.00001 0.07509 D44 2.66964 -0.00000 0.00001 0.00002 0.00004 2.66968 D45 -2.39634 -0.00000 0.00002 -0.00007 -0.00005 -2.39639 D46 0.19821 -0.00000 0.00002 -0.00003 -0.00001 0.19820 D47 -2.86924 0.00000 -0.00026 0.00017 -0.00010 -2.86933 D48 0.28709 0.00000 -0.00024 0.00015 -0.00009 0.28700 D49 -0.28074 0.00000 -0.00004 0.00011 0.00006 -0.28068 D50 2.87559 -0.00000 -0.00002 0.00009 0.00007 2.87566 D51 2.30022 -0.00000 -0.00026 0.00018 -0.00007 2.30015 D52 -0.82663 -0.00000 -0.00024 0.00017 -0.00006 -0.82670 D53 0.06109 0.00000 0.00029 -0.00025 0.00004 0.06112 D54 3.06575 0.00000 0.00031 -0.00018 0.00013 3.06587 D55 -2.48472 -0.00000 0.00007 -0.00020 -0.00012 -2.48485 D56 0.51994 -0.00000 0.00009 -0.00013 -0.00003 0.51990 D57 1.22824 0.00000 0.00028 -0.00029 -0.00001 1.22823 D58 -2.05028 0.00000 0.00030 -0.00022 0.00008 -2.05020 D59 -0.20695 0.00000 0.00010 -0.00006 0.00004 -0.20691 D60 -2.55918 0.00000 0.00010 -0.00003 0.00007 -2.55911 D61 2.32208 0.00000 -0.00012 0.00004 -0.00008 2.32200 D62 -0.03015 -0.00000 -0.00011 0.00006 -0.00005 -0.03020 D63 3.13378 0.00000 -0.00002 -0.00002 -0.00003 3.13374 D64 -0.21018 0.00000 0.00003 -0.00003 -0.00000 -0.21018 D65 -0.02265 0.00000 -0.00004 -0.00000 -0.00004 -0.02270 D66 2.91657 0.00000 0.00000 -0.00001 -0.00001 2.91656 D67 -2.83386 0.00000 0.00003 -0.00002 0.00000 -2.83385 D68 0.50783 0.00000 -0.00008 -0.00006 -0.00014 0.50769 D69 0.50598 0.00000 -0.00002 -0.00001 -0.00003 0.50595 D70 -2.43552 0.00000 -0.00013 -0.00005 -0.00018 -2.43570 D71 -0.27011 -0.00000 0.00006 -0.00002 0.00004 -0.27007 D72 2.65637 -0.00000 0.00016 0.00002 0.00019 2.65655 D73 2.74693 0.00000 -0.00008 0.00017 0.00009 2.74702 D74 -0.25217 0.00000 -0.00010 0.00010 -0.00001 -0.25218 D75 -0.11820 0.00000 -0.00020 0.00012 -0.00008 -0.11828 D76 3.00997 0.00000 -0.00021 0.00015 -0.00006 3.00990 D77 1.20187 0.00000 -0.00023 0.00013 -0.00010 1.20177 D78 -1.95315 0.00000 -0.00025 0.00016 -0.00009 -1.95323 D79 -2.73470 0.00000 -0.00022 0.00009 -0.00013 -2.73483 D80 0.39347 0.00000 -0.00023 0.00012 -0.00011 0.39336 D81 0.00931 -0.00000 0.00005 -0.00007 -0.00001 0.00929 D82 -3.13958 -0.00000 0.00005 -0.00004 0.00002 -3.13956 D83 -3.12833 -0.00000 -0.00012 -0.00005 -0.00017 -3.12850 D84 0.00597 -0.00000 -0.00012 -0.00002 -0.00014 0.00583 D85 -3.02697 -0.00000 -0.00097 -0.00034 -0.00132 -3.02829 D86 0.11560 -0.00000 -0.00095 -0.00034 -0.00129 0.11431 D87 0.12222 -0.00000 -0.00097 -0.00038 -0.00135 0.12087 D88 -3.01839 -0.00000 -0.00095 -0.00037 -0.00133 -3.01971 D89 -3.13388 -0.00000 -0.00003 -0.00001 -0.00004 -3.13392 D90 0.01579 -0.00000 -0.00011 -0.00004 -0.00015 0.01564 D91 0.00674 -0.00000 -0.00005 -0.00002 -0.00007 0.00667 D92 -3.12678 -0.00000 -0.00013 -0.00004 -0.00017 -3.12695 D93 3.13534 0.00000 0.00002 0.00001 0.00003 3.13537 D94 -0.00494 0.00000 0.00001 0.00001 0.00002 -0.00492 D95 -0.00529 0.00000 0.00004 0.00001 0.00005 -0.00524 D96 3.13761 0.00000 0.00003 0.00001 0.00005 3.13766 D97 -0.00346 -0.00000 0.00004 -0.00000 0.00004 -0.00343 D98 -3.14111 -0.00000 -0.00001 -0.00000 -0.00002 -3.14113 D99 3.13017 0.00000 0.00011 0.00003 0.00014 3.13031 D100 -0.00748 0.00000 0.00006 0.00003 0.00009 -0.00739 D101 -0.00132 0.00000 -0.00001 0.00002 0.00001 -0.00131 D102 -3.14075 0.00000 -0.00004 0.00003 -0.00001 -3.14075 D103 3.13634 0.00000 0.00004 0.00002 0.00006 3.13640 D104 -0.00308 0.00000 0.00001 0.00003 0.00004 -0.00304 D105 0.00275 -0.00000 -0.00000 -0.00002 -0.00003 0.00272 D106 -3.14015 -0.00000 -0.00001 -0.00001 -0.00002 -3.14017 D107 -3.14102 -0.00000 0.00003 -0.00003 -0.00001 -3.14103 D108 -0.00073 -0.00000 0.00002 -0.00002 -0.00000 -0.00073 D109 0.00061 0.00000 -0.00001 0.00001 -0.00001 0.00060 D110 3.14087 0.00000 -0.00001 0.00001 -0.00000 3.14087 D111 -3.13968 -0.00000 -0.00001 -0.00001 -0.00001 -3.13969 D112 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004656 0.000006 NO RMS Displacement 0.000819 0.000004 NO Predicted change in Energy=-1.313874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628934 5.307007 7.291009 2 9 0 -1.108884 7.933862 3.831089 3 9 0 3.896393 9.618672 3.887270 4 8 0 3.107853 5.624631 4.902760 5 1 0 3.251229 5.387502 3.964888 6 7 0 5.262660 7.452571 0.954401 7 7 0 4.348742 6.050550 2.459572 8 7 0 4.952354 7.083742 3.085455 9 7 0 2.051873 7.542687 8.479596 10 7 0 -0.382956 9.407263 15.452399 11 6 0 4.558198 6.317611 1.183079 12 6 0 5.488728 7.908907 2.174630 13 6 0 4.937928 7.168057 4.537857 14 6 0 3.536302 6.925656 5.063610 15 6 0 2.419515 8.007561 4.925760 16 6 0 1.063117 7.515477 4.589871 17 6 0 0.120446 8.369089 4.146995 18 6 0 0.352749 9.799690 4.249458 19 6 0 1.641647 10.184760 4.199581 20 6 0 2.664195 9.346096 4.364880 21 6 0 3.071437 7.577526 6.296159 22 6 0 2.288780 6.919440 7.363032 23 6 0 0.993914 5.528150 8.867688 24 6 0 1.317826 6.766848 9.350035 25 6 0 0.951899 7.318292 10.668396 26 6 0 0.324736 6.525923 11.639314 27 6 0 -0.022079 7.058383 12.870683 28 6 0 0.261500 8.401337 13.147630 29 6 0 0.892335 9.202299 12.189583 30 6 0 1.233370 8.659150 10.959949 31 6 0 -0.095398 8.958494 14.424319 32 1 0 4.189807 5.671830 0.399230 33 1 0 6.018677 8.811011 2.443999 34 1 0 0.830499 6.465343 4.716200 35 1 0 -0.477882 10.437995 4.545520 36 1 0 3.700348 8.369508 6.690537 37 1 0 0.422669 4.743205 9.341241 38 1 0 0.109764 5.481809 11.439862 39 1 0 -0.506721 6.441779 13.619084 40 1 0 1.110141 10.241049 12.411181 41 1 0 1.721575 9.269891 10.210003 42 1 0 5.327023 8.141566 4.825084 43 1 0 5.579754 6.383777 4.948111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.942832 5.281528 0.000000 4 O 2.826981 4.925637 4.195876 0.000000 5 H 3.701540 5.050984 4.280778 0.977952 0.000000 6 N 7.613147 7.007392 3.893636 4.855316 4.168141 7 N 5.594014 5.934105 3.869682 2.773153 1.977408 8 N 5.646998 6.165815 2.860740 2.972168 2.558214 9 N 2.567076 5.634893 5.366696 4.193780 5.144499 10 N 9.352438 11.736811 12.333277 11.738354 12.701524 11 C 6.848994 6.460653 4.318291 4.052129 3.211188 12 C 6.917024 6.802423 2.896889 4.281258 3.816924 13 C 4.689647 6.135952 2.741089 2.421671 2.518655 14 C 3.349535 4.910534 2.960705 1.379169 1.911643 15 C 3.675923 3.695042 2.419774 2.480463 2.911999 16 C 3.534633 2.338458 3.597851 2.802524 3.115560 17 C 4.640766 1.341816 3.985811 4.126480 4.327220 18 C 5.573498 2.406807 3.566702 5.044653 5.286736 19 C 5.774908 3.573199 2.345607 4.841383 5.065523 20 C 5.093941 4.063922 1.349341 3.786218 4.021824 21 C 2.868065 4.866069 3.263369 2.399309 3.203647 22 C 1.743710 5.004777 4.685210 2.898335 3.849743 23 C 1.714081 5.964608 7.068332 4.494297 5.399325 24 C 2.543131 6.140816 6.680098 4.928196 5.885615 25 C 3.988783 7.167602 7.742445 6.384292 7.345195 26 C 4.700473 8.062626 9.078326 7.344333 8.291995 27 C 6.076670 9.146686 10.129718 8.679857 9.634291 28 C 6.763488 9.428384 10.022405 9.153672 10.116543 29 C 6.301738 8.687821 8.838898 8.414631 9.368173 30 C 4.985425 7.538756 7.618081 7.029334 7.981624 31 C 8.196999 10.690816 11.287144 10.584685 11.547797 32 H 7.361235 6.706010 5.275423 4.631914 3.698065 33 H 7.418989 7.314064 2.690621 4.967033 4.657498 34 H 2.934089 2.588663 4.475524 2.434737 2.754296 35 H 6.188976 2.679414 4.498763 6.012786 6.304831 36 H 3.745695 5.612036 3.075248 3.328895 4.064878 37 H 2.444668 6.548872 8.098316 5.261867 6.109095 38 H 4.421698 8.086476 9.407116 7.193236 8.108818 39 H 6.774457 9.919364 11.143979 9.471388 10.413318 40 H 7.129522 9.157793 8.989305 9.037619 9.974019 41 H 4.922760 7.105422 6.695404 6.586086 7.510943 42 H 5.271752 6.515525 2.260097 3.356443 3.554395 43 H 4.717794 6.956175 3.797846 2.586243 2.716859 6 7 8 9 10 6 N 0.000000 7 N 2.250878 0.000000 8 N 2.184884 1.350394 0.000000 9 N 8.182044 6.613832 6.141675 0.000000 10 N 15.680745 14.229197 13.667684 7.617416 0.000000 11 C 1.355247 1.320844 2.088385 7.811635 15.413450 12 C 1.322236 2.198693 1.340968 7.190180 14.595236 13 C 3.609371 2.432125 1.454919 4.899690 12.347189 14 C 4.488157 2.864766 2.437886 3.775343 11.377429 15 C 4.915606 3.692411 3.264267 3.602918 10.982857 16 C 5.554886 4.180851 4.192353 4.013520 11.120454 17 C 6.121685 5.108964 5.111391 4.815058 11.364127 18 C 6.361886 5.764348 5.466959 5.086762 11.233928 19 C 5.577435 5.239054 4.671014 5.046520 11.459905 20 C 4.687091 4.162755 3.462780 4.534105 11.498780 21 C 5.775071 4.322333 3.753703 2.410005 9.955778 22 C 7.085107 5.389094 5.041754 1.300492 8.874982 23 C 9.194874 7.252015 7.177976 2.308301 7.765418 24 C 9.301538 7.561615 7.249495 1.377830 6.863184 25 C 10.628377 8.973879 8.576692 2.459907 5.388165 26 C 11.807165 10.034254 9.741381 3.741741 4.831415 27 C 13.041534 11.336270 10.977081 4.880314 3.508950 28 C 13.213122 11.681881 11.179782 5.072796 2.595991 29 C 12.181568 10.795989 10.191034 4.226446 3.509181 30 C 10.853663 9.421611 8.849882 2.840526 4.832628 31 C 14.574474 13.090519 12.552463 6.477269 1.158030 32 H 2.151806 2.100880 3.129022 8.565231 16.169772 33 H 2.153096 3.226309 2.128842 7.332981 14.510510 34 H 5.896592 4.200293 4.475649 4.100680 11.197917 35 H 7.400184 6.848150 6.547539 5.500857 10.955886 36 H 6.015384 4.868167 4.027074 2.569404 9.722168 37 H 10.055111 8.029979 8.070379 3.351691 7.729730 38 H 11.848255 9.946759 9.788410 4.096606 5.634928 39 H 13.953554 12.176342 11.881539 5.845746 3.488619 40 H 12.501073 11.273125 10.568839 4.860594 3.489061 41 H 10.075124 8.794052 8.122584 2.467112 5.650720 42 H 3.932053 3.305303 2.070187 4.943756 12.130362 43 H 4.146395 2.796294 2.086401 5.124490 12.451323 11 12 13 14 15 11 C 0.000000 12 C 2.093151 0.000000 13 C 3.481664 2.537140 0.000000 14 C 4.058634 3.622838 1.516485 0.000000 15 C 4.630071 4.122926 2.682842 1.561005 0.000000 16 C 5.025605 5.057095 3.890702 2.586303 1.481480 17 C 5.717255 5.737634 4.980300 3.819916 2.454159 18 C 6.262057 5.853056 5.294576 4.365539 2.817912 19 C 5.706172 4.907135 4.481115 3.867560 2.423346 20 C 4.783600 3.852363 3.153353 2.665956 1.471778 21 C 5.471876 4.789584 2.596743 1.469765 1.577316 22 C 6.610920 6.175615 3.880902 2.616045 2.672339 23 C 8.507678 8.406449 6.082103 4.784117 4.870176 24 C 8.797784 8.377778 6.035161 4.829109 4.725177 25 C 10.196960 9.647575 7.313994 6.184410 5.967148 26 C 11.282661 10.870129 8.492618 7.328972 7.187152 27 C 12.574886 12.062252 9.697921 8.580797 8.365651 28 C 12.882314 12.164421 9.875128 8.846092 8.509479 29 C 11.954208 11.094998 8.891224 7.934302 7.518165 30 C 10.588885 9.790443 7.562432 6.563179 6.184088 31 C 14.281480 13.503296 11.237534 10.244245 9.871762 32 H 1.080354 3.137475 4.463923 4.873971 5.392500 33 H 3.152770 1.080370 2.872553 4.071745 4.445069 34 H 5.138143 5.499323 4.170921 2.766578 2.224258 35 H 7.324321 6.900569 6.326417 5.358976 3.800855 36 H 5.939552 4.878921 2.758463 2.181401 2.210425 37 H 9.281000 9.329894 7.024241 5.723280 5.842935 38 H 11.211098 10.984925 8.590243 7.381223 7.358525 39 H 13.428442 13.002823 10.613217 9.475036 9.305290 40 H 12.383567 11.375319 9.278171 8.418128 7.920509 41 H 9.912000 8.978360 6.850976 5.939195 5.477575 42 H 4.145129 2.665555 1.087020 2.177616 2.912336 43 H 3.901720 3.166466 1.093318 2.117231 3.553067 16 17 18 19 20 16 C 0.000000 17 C 1.346634 0.000000 18 C 2.416223 1.452957 0.000000 19 C 2.759002 2.369278 1.346115 0.000000 20 C 2.442384 2.733620 2.358358 1.332773 0.000000 21 C 2.636023 3.735483 4.064267 3.638352 2.650193 22 C 3.089973 4.140779 4.662446 4.592223 3.875372 23 C 4.717412 5.578426 6.323385 6.625315 6.135294 24 C 4.825400 5.574274 6.012104 6.189843 5.772088 25 C 6.082739 6.657639 6.907900 7.109005 6.839463 26 C 7.156750 7.718409 8.082593 8.394699 8.145172 27 C 8.364115 8.822754 9.054323 9.366441 9.208603 28 C 8.640751 9.001798 9.007840 9.227837 9.154354 29 C 7.786537 8.122394 7.980827 8.084975 8.024097 30 C 6.474169 6.909347 6.863455 6.942388 6.783368 31 C 10.007039 10.296474 10.219405 10.443482 10.438290 32 H 5.544069 6.154726 6.825431 6.426689 5.617304 33 H 5.553445 6.155049 6.028260 4.911990 3.902391 34 H 1.082982 2.110076 3.400583 3.841733 3.432871 35 H 3.304204 2.190249 1.088593 2.162454 3.331295 36 H 3.478096 4.391504 4.383002 3.706515 2.726906 37 H 5.538157 6.341811 7.176293 7.585057 7.139692 38 H 7.208818 7.843622 8.390771 8.768470 8.456547 39 H 9.227346 9.686503 9.990203 10.361102 10.204414 40 H 8.282744 8.531149 8.208664 8.228976 8.243724 41 H 5.924308 6.335230 6.138605 6.080177 5.921132 42 H 4.316041 5.255475 5.274858 4.260035 2.958604 43 H 4.670020 5.864068 6.283165 5.524170 4.197139 21 22 23 24 25 21 C 0.000000 22 C 1.477784 0.000000 23 C 3.889577 2.424120 0.000000 24 C 3.613656 2.216804 1.368193 0.000000 25 C 4.865810 3.587725 2.539473 1.475150 0.000000 26 C 6.099143 4.722173 3.020804 2.507004 1.401379 27 C 7.284484 5.974412 4.404295 3.778266 2.422034 28 C 7.450978 6.306145 5.206682 4.267213 2.792175 29 C 6.490056 5.518795 4.954258 3.765036 2.422197 30 C 5.128289 4.132590 3.773335 2.485913 1.400761 31 C 8.831926 7.726825 6.620423 5.705162 4.230136 32 H 6.297317 7.325638 9.052578 9.463839 10.892688 33 H 5.004682 6.456551 8.791428 8.600578 9.774516 34 H 2.958889 3.055897 4.259095 4.669135 6.014224 35 H 4.883103 5.288953 6.704768 6.307556 7.019005 36 H 1.085495 2.132480 4.487548 3.913804 4.947969 37 H 4.931721 3.483056 1.080144 2.212807 2.944910 38 H 6.294539 4.841016 2.720284 2.734614 2.162642 39 H 8.229117 6.868856 5.065806 4.653968 3.406231 40 H 6.952304 6.156792 5.897565 4.635064 3.406589 41 H 4.472629 3.735183 4.041278 2.677272 2.147386 42 H 2.751340 4.143150 6.476761 6.199895 7.346005 43 H 3.087705 4.116950 6.093038 6.139031 7.417009 26 27 28 29 30 26 C 0.000000 27 C 1.385664 0.000000 28 C 2.407529 1.400229 0.000000 29 C 2.790691 2.428255 1.399052 0.000000 30 C 2.416156 2.790969 2.407685 1.386836 0.000000 31 C 3.721581 2.455520 1.437962 2.455424 3.722511 32 H 11.916700 13.236300 13.616296 12.741662 11.366327 33 H 11.054248 12.176952 12.160618 11.018570 9.769526 34 H 6.941828 8.220351 8.669535 7.959033 6.630196 35 H 8.140665 8.996547 8.870792 7.863596 6.872959 36 H 6.267691 7.332783 7.315787 6.230408 4.939409 37 H 2.910122 4.244386 5.281714 5.311982 4.314172 38 H 1.084512 2.133124 3.385726 3.875118 3.404159 39 H 2.148928 1.084059 2.156920 3.409004 3.875004 40 H 3.874894 3.409168 2.155711 1.084227 2.150271 41 H 3.394621 3.874314 3.393502 2.147310 1.083406 42 H 8.606214 9.722029 9.746373 8.661839 7.393407 43 H 8.509266 9.726395 9.979303 9.074958 7.759547 31 32 33 34 35 31 C 0.000000 32 H 15.028914 0.000000 33 H 13.451087 4.168969 0.000000 34 H 10.065816 5.527282 6.130436 0.000000 35 H 9.996294 7.854641 7.019170 4.186043 0.000000 36 H 8.635160 6.862768 4.858257 3.969872 5.131993 37 H 6.623801 9.747473 9.769048 4.952079 7.499371 38 H 4.586547 11.771933 11.266073 6.833332 8.511231 39 H 2.674218 14.050436 13.155859 9.002781 9.914643 40 H 2.674135 13.215486 11.201940 8.575948 8.026782 41 H 4.599871 10.737295 8.887434 6.232285 6.187766 42 H 11.055105 5.194327 2.568289 4.800032 6.248894 43 H 11.341739 4.809484 3.514925 4.755613 7.300255 36 37 38 39 40 36 H 0.000000 37 H 5.560529 0.000000 38 H 6.617189 2.246699 0.000000 39 H 8.331887 4.695622 2.459798 0.000000 40 H 6.552680 6.334307 4.959292 4.302061 0.000000 41 H 4.136772 4.788820 4.296516 4.958362 2.482374 42 H 2.485547 7.483129 8.834557 10.689074 8.929658 43 H 3.242119 6.970408 8.536812 10.594070 9.515955 41 42 43 41 H 0.000000 42 H 6.577974 0.000000 43 H 7.134614 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276245 0.0637622 0.0618728 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2593793254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000893 -0.000640 0.000424 Rot= 1.000000 0.000013 -0.000005 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1793 1301. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3202 3158. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374025 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005024 -0.000007724 -0.000001618 2 9 -0.000006985 -0.000005043 -0.000000129 3 9 -0.000011284 -0.000003235 0.000006599 4 8 0.000004858 -0.000011663 -0.000009340 5 1 -0.000004033 0.000005032 0.000009776 6 7 0.000001823 0.000020747 -0.000031199 7 7 -0.000002965 0.000004559 0.000007791 8 7 -0.000010100 -0.000006418 -0.000024306 9 7 -0.000007346 0.000000610 -0.000000703 10 7 0.000005921 -0.000002354 0.000003232 11 6 0.000010420 0.000005791 0.000027977 12 6 0.000001047 -0.000018723 0.000015244 13 6 -0.000008532 -0.000002890 0.000003505 14 6 0.000001554 0.000020865 -0.000006173 15 6 0.000002041 -0.000014284 0.000003521 16 6 -0.000011005 0.000010140 -0.000000940 17 6 0.000012440 0.000002045 0.000000766 18 6 -0.000002469 0.000006989 -0.000000691 19 6 -0.000001829 -0.000004413 -0.000003581 20 6 0.000017840 0.000016375 -0.000001029 21 6 0.000001132 -0.000003795 0.000008811 22 6 -0.000002103 0.000001123 0.000000855 23 6 0.000009113 0.000005026 -0.000003162 24 6 -0.000002202 -0.000000160 0.000001338 25 6 0.000002829 0.000006836 0.000000348 26 6 0.000002202 -0.000001302 -0.000012388 27 6 -0.000001187 0.000007871 0.000012541 28 6 0.000006899 -0.000010663 -0.000008575 29 6 -0.000002485 0.000003202 0.000012633 30 6 -0.000000062 -0.000021347 -0.000007080 31 6 -0.000012748 -0.000004019 0.000003669 32 1 0.000000229 0.000006007 -0.000001633 33 1 -0.000000693 0.000002627 -0.000000171 34 1 0.000001216 -0.000000384 -0.000002317 35 1 0.000005187 0.000001957 0.000006164 36 1 0.000002674 0.000000609 -0.000002410 37 1 0.000001314 -0.000002441 -0.000003481 38 1 -0.000002016 -0.000001045 -0.000000249 39 1 0.000000580 -0.000002687 -0.000001943 40 1 0.000000483 -0.000005269 0.000000683 41 1 0.000000716 -0.000000169 -0.000000396 42 1 -0.000001216 0.000001959 -0.000000770 43 1 0.000003767 -0.000000339 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031199 RMS 0.000008078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024489 RMS 0.000004237 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= -1.51D-08 DEPred=-1.31D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.91D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00176 0.00473 0.01012 0.01120 Eigenvalues --- 0.01417 0.01447 0.01555 0.01726 0.01787 Eigenvalues --- 0.01789 0.01818 0.01873 0.02034 0.02082 Eigenvalues --- 0.02095 0.02124 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02213 0.02331 Eigenvalues --- 0.02379 0.02407 0.02487 0.02516 0.02531 Eigenvalues --- 0.02607 0.02906 0.03350 0.04346 0.04694 Eigenvalues --- 0.05746 0.05825 0.06221 0.06630 0.06889 Eigenvalues --- 0.08487 0.08833 0.09286 0.11286 0.12557 Eigenvalues --- 0.12867 0.15743 0.15807 0.15936 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16054 0.16225 Eigenvalues --- 0.16518 0.17709 0.18034 0.20494 0.21067 Eigenvalues --- 0.21997 0.22384 0.22871 0.23187 0.23689 Eigenvalues --- 0.23839 0.24111 0.24284 0.24605 0.24715 Eigenvalues --- 0.25000 0.25126 0.26014 0.26748 0.27306 Eigenvalues --- 0.29769 0.30073 0.30437 0.31826 0.33262 Eigenvalues --- 0.33357 0.34265 0.34400 0.34861 0.34914 Eigenvalues --- 0.35081 0.35121 0.35224 0.35311 0.35384 Eigenvalues --- 0.35437 0.35450 0.35627 0.35681 0.35873 Eigenvalues --- 0.35970 0.36103 0.37435 0.40372 0.41902 Eigenvalues --- 0.42492 0.43295 0.45053 0.45744 0.46467 Eigenvalues --- 0.46864 0.47685 0.48183 0.48745 0.50227 Eigenvalues --- 0.50619 0.51628 0.51934 0.53568 0.54306 Eigenvalues --- 0.55397 0.56825 0.57936 0.60640 0.61543 Eigenvalues --- 0.64818 0.70041 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.63500670D-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: 2.05504 -1.05504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087594 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00000 0.00002 0.00001 0.00002 3.29516 R2 3.23914 -0.00000 -0.00001 -0.00001 -0.00002 3.23912 R3 2.53567 0.00001 -0.00003 0.00001 -0.00001 2.53565 R4 2.54988 -0.00001 0.00004 -0.00002 0.00001 2.54990 R5 1.84806 -0.00001 -0.00001 -0.00002 -0.00003 1.84803 R6 2.60625 0.00001 -0.00000 0.00002 0.00001 2.60627 R7 2.56105 0.00001 0.00001 0.00001 0.00003 2.56107 R8 2.49866 0.00000 -0.00002 0.00002 -0.00000 2.49866 R9 2.55187 -0.00002 0.00002 -0.00002 0.00000 2.55188 R10 2.49603 -0.00000 -0.00001 -0.00000 -0.00001 2.49602 R11 2.53406 -0.00001 0.00002 -0.00002 -0.00000 2.53406 R12 2.74940 0.00000 -0.00001 0.00001 -0.00000 2.74940 R13 2.45757 0.00000 -0.00000 -0.00000 -0.00000 2.45757 R14 2.60372 -0.00000 0.00002 -0.00000 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 2.04157 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 2.05417 0.00000 -0.00001 0.00000 -0.00000 2.05417 R20 2.06607 0.00000 -0.00001 0.00001 -0.00001 2.06606 R21 2.94987 -0.00000 -0.00001 -0.00002 -0.00003 2.94984 R22 2.77745 0.00000 -0.00003 0.00000 -0.00003 2.77743 R23 2.79959 0.00000 -0.00003 0.00000 -0.00003 2.79956 R24 2.78126 0.00001 -0.00006 0.00002 -0.00004 2.78122 R25 2.98070 -0.00000 0.00010 -0.00001 0.00008 2.98078 R26 2.54477 -0.00001 0.00001 -0.00001 0.00000 2.54477 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74569 0.00000 -0.00001 0.00000 -0.00001 2.74568 R29 2.54379 -0.00000 0.00004 -0.00000 0.00004 2.54383 R30 2.05714 -0.00000 0.00001 -0.00000 0.00000 2.05714 R31 2.51858 -0.00000 0.00003 -0.00000 0.00003 2.51861 R32 2.79261 -0.00000 -0.00000 -0.00001 -0.00001 2.79260 R33 2.05129 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00000 2.58551 R35 2.04118 -0.00000 -0.00001 0.00000 -0.00000 2.04117 R36 2.78763 -0.00000 0.00001 -0.00000 0.00001 2.78764 R37 2.64822 -0.00000 0.00001 -0.00001 0.00001 2.64823 R38 2.64705 -0.00001 0.00002 -0.00002 0.00001 2.64706 R39 2.61853 0.00001 -0.00001 0.00001 0.00000 2.61853 R40 2.04943 -0.00000 -0.00001 0.00000 -0.00001 2.04942 R41 2.64605 -0.00001 0.00001 -0.00001 0.00000 2.64605 R42 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R43 2.64383 -0.00000 0.00001 -0.00001 0.00000 2.64383 R44 2.71735 0.00001 -0.00002 0.00002 -0.00001 2.71735 R45 2.62074 0.00001 -0.00002 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 -0.00001 2.04733 A1 1.55369 -0.00001 0.00001 -0.00001 -0.00000 1.55369 A2 1.87029 -0.00000 -0.00001 0.00002 0.00001 1.87030 A3 1.79485 -0.00002 0.00002 -0.00004 -0.00002 1.79482 A4 1.79501 -0.00001 -0.00000 -0.00001 -0.00001 1.79500 A5 1.91218 0.00001 -0.00000 0.00000 0.00000 1.91218 A6 2.09738 0.00000 -0.00006 0.00003 -0.00003 2.09735 A7 2.27360 -0.00001 0.00006 -0.00003 0.00003 2.27363 A8 1.94937 -0.00000 0.00001 -0.00000 0.00000 1.94938 A9 1.99855 0.00002 -0.00000 0.00002 0.00002 1.99857 A10 2.15965 -0.00001 0.00002 -0.00003 -0.00001 2.15964 A11 2.12498 -0.00001 -0.00001 0.00001 -0.00001 2.12498 A12 1.92417 0.00001 -0.00001 0.00002 0.00001 1.92419 A13 2.21697 -0.00001 0.00003 -0.00001 0.00002 2.21699 A14 2.14203 -0.00000 -0.00002 -0.00001 -0.00003 2.14199 A15 1.92409 0.00001 -0.00001 0.00001 -0.00000 1.92409 A16 1.88823 -0.00000 0.00003 -0.00001 0.00002 1.88824 A17 1.90413 -0.00000 -0.00001 0.00000 -0.00001 1.90412 A18 1.96317 -0.00000 0.00001 -0.00000 0.00000 1.96317 A19 1.87321 -0.00000 -0.00002 0.00001 -0.00001 1.87320 A20 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97957 -0.00000 0.00001 -0.00001 -0.00000 1.97956 A22 2.00563 0.00000 -0.00002 0.00001 -0.00000 2.00563 A23 2.00197 -0.00000 -0.00001 -0.00002 -0.00003 2.00194 A24 2.11746 -0.00000 -0.00004 0.00001 -0.00003 2.11743 A25 2.10851 0.00000 0.00003 0.00001 0.00004 2.10855 A26 2.03179 0.00000 0.00003 0.00001 0.00004 2.03183 A27 2.14725 -0.00000 0.00005 -0.00000 0.00005 2.14729 A28 1.94754 0.00000 0.00002 -0.00000 0.00002 1.94756 A29 2.07698 0.00000 -0.00002 0.00000 -0.00002 2.07696 A30 2.10638 -0.00000 -0.00007 -0.00001 -0.00008 2.10629 A31 2.10010 0.00000 -0.00001 0.00001 -0.00000 2.10010 A32 2.08552 -0.00000 0.00000 -0.00001 -0.00001 2.08551 A33 2.09747 0.00000 0.00001 0.00000 0.00001 2.09748 A34 2.10966 -0.00001 0.00003 -0.00002 0.00001 2.10967 A35 2.07424 0.00001 -0.00002 0.00002 0.00001 2.07425 A36 2.08176 -0.00000 -0.00001 -0.00001 -0.00002 2.08174 A37 2.01765 -0.00000 0.00009 -0.00001 0.00008 2.01773 A38 2.06521 0.00000 -0.00007 0.00002 -0.00005 2.06516 A39 2.18089 -0.00000 0.00001 -0.00002 -0.00001 2.18087 A40 2.15318 0.00000 -0.00015 0.00002 -0.00012 2.15306 A41 2.06057 -0.00000 -0.00004 0.00000 -0.00004 2.06053 A42 2.12894 0.00000 -0.00005 0.00001 -0.00003 2.12890 A43 2.08519 -0.00000 0.00010 -0.00002 0.00009 2.08528 A44 2.18392 0.00000 0.00001 0.00000 0.00001 2.18392 A45 2.03200 -0.00000 0.00003 -0.00001 0.00002 2.03202 A46 2.12910 0.00000 0.00000 -0.00003 -0.00003 2.12907 A47 1.93500 -0.00000 -0.00001 -0.00001 -0.00002 1.93497 A48 1.94923 0.00000 -0.00001 0.00003 0.00002 1.94924 A49 1.99291 0.00000 -0.00001 0.00001 -0.00000 1.99290 A50 2.19246 0.00000 -0.00000 -0.00001 -0.00001 2.19245 A51 2.09775 -0.00000 0.00001 0.00000 0.00001 2.09776 A52 1.93198 0.00001 0.00000 0.00001 0.00002 1.93199 A53 2.10069 -0.00001 0.00001 -0.00002 -0.00001 2.10068 A54 2.25051 -0.00000 -0.00001 0.00000 -0.00000 2.25050 A55 1.99676 -0.00000 -0.00001 -0.00001 -0.00001 1.99675 A56 2.07860 -0.00000 0.00000 -0.00000 -0.00000 2.07860 A57 2.20780 0.00000 0.00000 0.00001 0.00002 2.20781 A58 2.11629 0.00000 0.00000 0.00001 0.00001 2.11630 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07941 -0.00000 -0.00001 -0.00000 -0.00001 2.07940 A61 2.10647 0.00000 0.00000 0.00000 0.00000 2.10648 A62 2.10093 0.00000 0.00002 0.00001 0.00002 2.10096 A63 2.07575 -0.00000 -0.00002 -0.00001 -0.00003 2.07573 A64 2.08704 -0.00000 -0.00000 -0.00000 -0.00000 2.08704 A65 2.10229 -0.00000 0.00000 -0.00001 -0.00001 2.10229 A66 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A67 2.10013 -0.00000 0.00001 0.00000 0.00001 2.10014 A68 2.09088 -0.00000 -0.00001 0.00000 -0.00001 2.09087 A69 2.09217 0.00000 0.00001 -0.00000 0.00000 2.09217 A70 2.08728 -0.00000 -0.00000 -0.00001 -0.00001 2.08727 A71 2.09337 0.00000 -0.00000 0.00001 0.00001 2.09338 A72 2.10254 -0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A74 2.07840 -0.00000 -0.00001 0.00000 -0.00000 2.07840 A75 2.09876 -0.00000 0.00000 -0.00001 -0.00001 2.09876 A76 3.14162 0.00001 -0.00002 0.00005 0.00002 3.14165 A77 3.14141 0.00001 -0.00031 0.00050 0.00020 3.14161 D1 0.00868 -0.00000 0.00003 -0.00004 -0.00000 0.00868 D2 3.13757 -0.00000 0.00004 -0.00004 0.00001 3.13758 D3 -0.00974 0.00000 -0.00001 0.00004 0.00003 -0.00970 D4 3.12843 0.00000 0.00014 0.00002 0.00016 3.12859 D5 -0.89782 -0.00000 0.00019 -0.00013 0.00006 -0.89776 D6 1.64468 -0.00000 0.00009 -0.00009 -0.00001 1.64467 D7 2.86414 -0.00000 0.00014 -0.00010 0.00004 2.86418 D8 -0.00680 0.00000 -0.00006 0.00015 0.00009 -0.00671 D9 3.13459 -0.00000 0.00002 -0.00005 -0.00003 3.13456 D10 0.00558 -0.00000 -0.00000 -0.00003 -0.00004 0.00555 D11 -3.13139 -0.00000 -0.00001 -0.00003 -0.00004 -3.13143 D12 -0.00128 -0.00000 -0.00009 0.00017 0.00007 -0.00120 D13 3.13370 0.00000 -0.00003 0.00015 0.00011 3.13381 D14 0.00510 -0.00000 0.00010 -0.00020 -0.00010 0.00499 D15 -3.13629 0.00000 0.00002 -0.00001 0.00001 -3.13628 D16 -0.00290 0.00000 0.00006 -0.00009 -0.00002 -0.00292 D17 3.13431 -0.00000 0.00007 -0.00009 -0.00002 3.13430 D18 -3.13699 0.00000 -0.00000 -0.00006 -0.00006 -3.13705 D19 0.00022 -0.00000 0.00000 -0.00006 -0.00006 0.00016 D20 -0.82795 -0.00000 -0.00037 0.00015 -0.00022 -0.82817 D21 -2.98128 -0.00000 -0.00039 0.00016 -0.00023 -2.98151 D22 1.22491 0.00000 -0.00041 0.00017 -0.00024 1.22467 D23 2.30547 0.00000 -0.00030 0.00012 -0.00018 2.30529 D24 0.15214 0.00000 -0.00032 0.00013 -0.00019 0.15195 D25 -1.92486 0.00000 -0.00033 0.00014 -0.00020 -1.92505 D26 -0.00502 0.00000 -0.00005 0.00002 -0.00003 -0.00505 D27 -3.13466 0.00000 -0.00006 0.00002 -0.00004 -3.13470 D28 -0.00281 0.00000 0.00004 0.00001 0.00005 -0.00276 D29 -3.13772 -0.00000 0.00001 -0.00000 0.00001 -3.13771 D30 1.20800 0.00000 0.00001 0.00008 0.00009 1.20808 D31 -1.29176 0.00000 0.00010 0.00004 0.00015 -1.29161 D32 -2.59585 0.00000 0.00005 0.00003 0.00008 -2.59577 D33 -2.96613 0.00000 0.00005 0.00006 0.00011 -2.96602 D34 0.81730 -0.00000 0.00014 0.00003 0.00017 0.81747 D35 -0.48680 -0.00000 0.00009 0.00002 0.00010 -0.48669 D36 -0.86387 0.00000 0.00004 0.00007 0.00010 -0.86377 D37 2.91956 -0.00000 0.00013 0.00003 0.00016 2.91972 D38 1.61547 -0.00000 0.00008 0.00002 0.00010 1.61557 D39 -0.04058 -0.00000 0.00006 -0.00003 0.00003 -0.04055 D40 -2.56039 -0.00000 -0.00011 -0.00005 -0.00016 -2.56055 D41 2.45036 -0.00000 -0.00002 -0.00001 -0.00003 2.45033 D42 -0.06946 -0.00000 -0.00020 -0.00002 -0.00022 -0.06968 D43 0.07509 -0.00000 -0.00001 -0.00007 -0.00008 0.07501 D44 2.66968 -0.00000 0.00004 -0.00001 0.00002 2.66970 D45 -2.39639 -0.00000 -0.00005 -0.00003 -0.00008 -2.39647 D46 0.19820 0.00000 -0.00001 0.00003 0.00002 0.19822 D47 -2.86933 0.00000 -0.00010 -0.00001 -0.00011 -2.86945 D48 0.28700 0.00000 -0.00009 -0.00002 -0.00012 0.28689 D49 -0.28068 -0.00000 0.00006 0.00000 0.00006 -0.28061 D50 2.87566 -0.00000 0.00007 -0.00001 0.00006 2.87573 D51 2.30015 -0.00000 -0.00008 -0.00003 -0.00010 2.30005 D52 -0.82670 -0.00000 -0.00007 -0.00004 -0.00010 -0.82680 D53 0.06112 0.00000 0.00004 -0.00002 0.00002 0.06114 D54 3.06587 -0.00000 0.00013 -0.00001 0.00012 3.06599 D55 -2.48485 -0.00000 -0.00013 -0.00004 -0.00017 -2.48502 D56 0.51990 -0.00000 -0.00004 -0.00003 -0.00007 0.51983 D57 1.22823 0.00000 -0.00001 -0.00002 -0.00003 1.22820 D58 -2.05020 -0.00000 0.00009 -0.00001 0.00007 -2.05013 D59 -0.20691 0.00000 0.00004 0.00001 0.00005 -0.20686 D60 -2.55911 0.00000 0.00007 0.00001 0.00008 -2.55903 D61 2.32200 0.00000 -0.00008 -0.00002 -0.00010 2.32190 D62 -0.03020 -0.00000 -0.00005 -0.00001 -0.00007 -0.03027 D63 3.13374 0.00000 -0.00004 0.00004 0.00000 3.13375 D64 -0.21018 0.00000 -0.00000 -0.00001 -0.00001 -0.21019 D65 -0.02270 0.00000 -0.00005 0.00005 0.00000 -0.02269 D66 2.91656 0.00000 -0.00001 0.00000 -0.00000 2.91656 D67 -2.83385 -0.00000 0.00000 -0.00001 -0.00001 -2.83386 D68 0.50769 0.00000 -0.00015 0.00008 -0.00006 0.50763 D69 0.50595 0.00000 -0.00004 0.00003 -0.00000 0.50595 D70 -2.43570 0.00000 -0.00019 0.00013 -0.00006 -2.43575 D71 -0.27007 -0.00000 0.00004 -0.00007 -0.00002 -0.27010 D72 2.65655 -0.00000 0.00020 -0.00017 0.00003 2.65658 D73 2.74702 0.00000 0.00009 0.00008 0.00017 2.74718 D74 -0.25218 0.00000 -0.00001 0.00007 0.00006 -0.25212 D75 -0.11828 0.00000 -0.00008 0.00023 0.00015 -0.11813 D76 3.00990 0.00000 -0.00007 0.00023 0.00016 3.01006 D77 1.20177 0.00000 -0.00010 0.00020 0.00010 1.20187 D78 -1.95323 0.00000 -0.00009 0.00020 0.00011 -1.95312 D79 -2.73483 0.00000 -0.00013 0.00018 0.00005 -2.73477 D80 0.39336 0.00000 -0.00012 0.00018 0.00006 0.39342 D81 0.00929 -0.00000 -0.00002 -0.00004 -0.00006 0.00924 D82 -3.13956 -0.00000 0.00002 -0.00002 -0.00001 -3.13957 D83 -3.12850 -0.00000 -0.00018 -0.00002 -0.00020 -3.12870 D84 0.00583 -0.00000 -0.00015 -0.00000 -0.00015 0.00568 D85 -3.02829 -0.00000 -0.00139 -0.00012 -0.00151 -3.02980 D86 0.11431 -0.00000 -0.00136 -0.00012 -0.00149 0.11282 D87 0.12087 -0.00000 -0.00142 -0.00014 -0.00156 0.11931 D88 -3.01971 -0.00000 -0.00140 -0.00014 -0.00154 -3.02125 D89 -3.13392 -0.00000 -0.00005 -0.00001 -0.00005 -3.13397 D90 0.01564 -0.00000 -0.00015 -0.00002 -0.00017 0.01547 D91 0.00667 -0.00000 -0.00007 -0.00001 -0.00008 0.00659 D92 -3.12695 -0.00000 -0.00018 -0.00001 -0.00019 -3.12714 D93 3.13537 0.00000 0.00003 0.00001 0.00004 3.13541 D94 -0.00492 0.00000 0.00003 0.00001 0.00003 -0.00488 D95 -0.00524 0.00000 0.00006 0.00001 0.00006 -0.00518 D96 3.13766 0.00000 0.00005 0.00001 0.00006 3.13772 D97 -0.00343 0.00000 0.00004 0.00001 0.00004 -0.00338 D98 -3.14113 -0.00000 -0.00002 -0.00000 -0.00002 -3.14115 D99 3.13031 0.00000 0.00014 0.00001 0.00016 3.13047 D100 -0.00739 0.00000 0.00009 0.00000 0.00009 -0.00730 D101 -0.00131 -0.00000 0.00001 -0.00001 0.00000 -0.00131 D102 -3.14075 -0.00000 -0.00001 -0.00002 -0.00003 -3.14078 D103 3.13640 0.00000 0.00007 0.00000 0.00007 3.13647 D104 -0.00304 -0.00000 0.00005 -0.00001 0.00003 -0.00300 D105 0.00272 0.00000 -0.00003 0.00001 -0.00002 0.00270 D106 -3.14017 -0.00000 -0.00002 0.00000 -0.00002 -3.14019 D107 -3.14103 0.00000 -0.00001 0.00002 0.00002 -3.14101 D108 -0.00073 0.00000 -0.00000 0.00002 0.00002 -0.00071 D109 0.00060 -0.00000 -0.00001 -0.00001 -0.00002 0.00058 D110 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D111 -3.13969 -0.00000 -0.00001 -0.00000 -0.00002 -3.13971 D112 0.00058 -0.00000 -0.00001 -0.00000 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005080 0.000006 NO RMS Displacement 0.000876 0.000004 NO Predicted change in Energy=-1.317509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629607 5.306805 7.291228 2 9 0 -1.108976 7.933197 3.831485 3 9 0 3.896092 9.618819 3.887382 4 8 0 3.108241 5.624598 4.902914 5 1 0 3.251596 5.387410 3.965070 6 7 0 5.262196 7.452893 0.954179 7 7 0 4.348923 6.050605 2.459522 8 7 0 4.952266 7.084026 3.085292 9 7 0 2.052002 7.542711 8.479596 10 7 0 -0.383131 9.407488 15.452223 11 6 0 4.558204 6.317655 1.183006 12 6 0 5.488237 7.909345 2.174369 13 6 0 4.938020 7.168320 4.537695 14 6 0 3.536486 6.925715 5.063631 15 6 0 2.419521 8.007407 4.925748 16 6 0 1.063174 7.515123 4.590016 17 6 0 0.120322 8.368595 4.147252 18 6 0 0.352438 9.799224 4.249713 19 6 0 1.641267 10.184577 4.199711 20 6 0 2.663919 9.345999 4.364937 21 6 0 3.071608 7.577551 6.296175 22 6 0 2.289087 6.919406 7.363103 23 6 0 0.994502 5.527969 8.867859 24 6 0 1.318075 6.766805 9.350086 25 6 0 0.951970 7.318314 10.668373 26 6 0 0.323310 6.526410 11.638706 27 6 0 -0.023590 7.058927 12.870028 28 6 0 0.261365 8.401482 13.147502 29 6 0 0.893646 9.201994 12.190031 30 6 0 1.234765 8.658784 10.960448 31 6 0 -0.095652 8.958694 14.424129 32 1 0 4.189943 5.671715 0.399229 33 1 0 6.017892 8.811640 2.443673 34 1 0 0.830742 6.464950 4.716369 35 1 0 -0.478297 10.437371 4.545830 36 1 0 3.700378 8.369686 6.690466 37 1 0 0.423553 4.742881 9.341526 38 1 0 0.107114 5.482637 11.438818 39 1 0 -0.509409 6.442681 13.617960 40 1 0 1.112499 10.240436 12.412029 41 1 0 1.724075 9.269179 10.210945 42 1 0 5.327027 8.141867 4.824901 43 1 0 5.579994 6.384112 4.947846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134939 0.000000 3 F 5.942776 5.281586 0.000000 4 O 2.826906 4.925698 4.195928 0.000000 5 H 3.701443 5.051086 4.280915 0.977937 0.000000 6 N 7.613120 7.007240 3.893734 4.855378 4.168237 7 N 5.594042 5.934231 3.869883 2.773254 1.977531 8 N 5.646989 6.165756 2.860774 2.972223 2.558280 9 N 2.567082 5.634643 5.366500 4.193739 5.144443 10 N 9.352463 11.736351 12.332962 11.738307 12.701456 11 C 6.849006 6.460754 4.318533 4.052214 3.211301 12 C 6.916971 6.802192 2.896833 4.281286 3.816979 13 C 4.689646 6.135954 2.741070 2.421684 2.518644 14 C 3.349515 4.910552 2.960690 1.379177 1.911644 15 C 3.675965 3.695025 2.419734 2.480451 2.911982 16 C 3.534694 2.338459 3.597869 2.802550 3.115592 17 C 4.640807 1.341809 3.985855 4.126525 4.327301 18 C 5.573491 2.406803 3.566696 5.044662 5.286799 19 C 5.774970 3.573253 2.345606 4.841478 5.065672 20 C 5.093925 4.063904 1.349348 3.786246 4.021901 21 C 2.868063 4.866052 3.263255 2.399280 3.203618 22 C 1.743721 5.004691 4.685076 2.898288 3.849685 23 C 1.714070 5.964462 7.068199 4.494220 5.399220 24 C 2.543137 6.140521 6.679917 4.928151 5.885545 25 C 3.988793 7.167190 7.742223 6.384254 7.345131 26 C 4.700469 8.061215 9.078039 7.344385 8.291977 27 C 6.076677 9.145363 10.129406 8.679894 9.634267 28 C 6.763509 9.427900 10.022124 9.153634 10.116480 29 C 6.301778 8.688247 8.838688 8.414527 9.368082 30 C 4.985463 7.539344 7.617912 7.029218 7.981530 31 C 8.197017 10.690303 11.286843 10.584643 11.547730 32 H 7.361260 6.706208 5.275717 4.632006 3.698181 33 H 7.418875 7.313681 2.690329 4.967009 4.657510 34 H 2.934175 2.588682 4.475542 2.434746 2.754283 35 H 6.188956 2.679353 4.498762 6.012781 6.304879 36 H 3.745697 5.611968 3.075047 3.328885 4.064869 37 H 2.444647 6.548841 8.098209 5.261773 6.108971 38 H 4.421697 8.084283 9.406835 7.193397 8.108869 39 H 6.774447 9.917470 11.143627 9.471466 10.413311 40 H 7.129567 9.158823 8.989127 9.037464 9.973902 41 H 4.922812 7.106935 6.695323 6.585899 7.510820 42 H 5.271742 6.515562 2.260067 3.356448 3.554400 43 H 4.717795 6.956166 3.797820 2.586203 2.716744 6 7 8 9 10 6 N 0.000000 7 N 2.250897 0.000000 8 N 2.184894 1.350396 0.000000 9 N 8.182012 6.613888 6.141697 0.000000 10 N 15.680671 14.229240 13.667697 7.617401 0.000000 11 C 1.355261 1.320836 2.088372 7.811660 15.413449 12 C 1.322235 2.198695 1.340968 7.190134 14.595164 13 C 3.609385 2.432103 1.454917 4.899781 12.347285 14 C 4.488161 2.864830 2.437893 3.775340 11.377410 15 C 4.915450 3.692416 3.264155 3.602895 10.982795 16 C 5.554725 4.180905 4.192264 4.013400 11.120270 17 C 6.121527 5.109068 5.111317 4.814840 11.363765 18 C 6.361725 5.764444 5.466864 5.086481 11.233466 19 C 5.577338 5.239216 4.670981 5.046343 11.459542 20 C 4.687021 4.162867 3.462737 4.533951 11.498531 21 C 5.775045 4.322384 3.753694 2.410008 9.955758 22 C 7.085076 5.389142 5.041755 1.300490 8.874974 23 C 9.194829 7.252039 7.177973 2.308298 7.765462 24 C 9.301509 7.561670 7.249526 1.377836 6.863191 25 C 10.628346 8.973941 8.576736 2.459913 5.388169 26 C 11.807205 10.034409 9.741615 3.741820 4.831417 27 C 13.041557 11.336411 10.977288 4.880371 3.508952 28 C 13.213072 11.681937 11.179818 5.072791 2.595990 29 C 12.181459 10.795971 10.190901 4.226386 3.509172 30 C 10.853562 9.421588 8.849733 2.840444 4.832617 31 C 14.574414 13.090571 12.552494 6.477260 1.158032 32 H 2.151811 2.100867 3.129008 8.565264 16.169776 33 H 2.153106 3.226301 2.128822 7.332860 14.510359 34 H 5.896430 4.200314 4.475559 4.100600 11.197794 35 H 7.400022 6.848244 6.547451 5.500544 10.955325 36 H 6.015379 4.868227 4.027087 2.569439 9.722164 37 H 10.055060 8.029985 8.070358 3.351689 7.729807 38 H 11.848394 9.947024 9.788838 4.096766 5.634911 39 H 13.953612 12.176528 11.881848 5.845825 3.488632 40 H 12.500909 11.273044 10.568575 4.860496 3.489053 41 H 10.074965 8.793952 8.122256 2.466941 5.650703 42 H 3.932096 3.305311 2.070197 4.943842 12.130444 43 H 4.146404 2.796161 2.086392 5.124679 12.451570 11 12 13 14 15 11 C 0.000000 12 C 2.093140 0.000000 13 C 3.481642 2.537158 0.000000 14 C 4.058681 3.622802 1.516497 0.000000 15 C 4.630048 4.122708 2.682814 1.560988 0.000000 16 C 5.025622 5.056871 3.890687 2.586307 1.481464 17 C 5.717334 5.737394 4.980294 3.819926 2.454145 18 C 6.262147 5.852788 5.294540 4.365510 2.817882 19 C 5.706322 4.906920 4.481141 3.867609 2.423402 20 C 4.783709 3.852186 3.153358 2.665956 1.471756 21 C 5.471910 4.789517 2.596771 1.469751 1.577360 22 C 6.610945 6.175557 3.880945 2.616031 2.672352 23 C 8.507675 8.406391 6.082138 4.784091 4.870168 24 C 8.797805 8.377742 6.035257 4.829110 4.725151 25 C 10.196982 9.647546 7.314117 6.184416 5.967102 26 C 11.282711 10.870265 8.493053 7.329090 7.186881 27 C 12.574927 12.062362 9.698315 8.580893 8.365405 28 C 12.882326 12.164376 9.875250 8.846088 8.509417 29 C 11.954204 11.094805 8.891065 7.934206 7.518320 30 C 10.588886 9.790244 7.562231 6.563071 6.184298 31 C 14.281485 13.503243 11.237654 10.244235 9.871692 32 H 1.080352 3.137463 4.463894 4.874030 5.392516 33 H 3.152766 1.080369 2.872552 4.071642 4.444745 34 H 5.138124 5.499117 4.170897 2.766576 2.224237 35 H 7.324410 6.900309 6.326394 5.358949 3.800843 36 H 5.939597 4.878882 2.758525 2.181400 2.210446 37 H 9.280986 9.329826 7.024241 5.723243 5.842955 38 H 11.211206 10.985236 8.590965 7.381469 7.358110 39 H 13.428492 13.003024 10.613776 9.475185 9.304921 40 H 12.383540 11.375006 9.277804 8.417960 7.920804 41 H 9.911986 8.978007 6.850461 5.938981 5.478049 42 H 4.145146 2.665591 1.087018 2.177626 2.912360 43 H 3.901601 3.166533 1.093314 2.117230 3.553050 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.416210 1.452954 0.000000 19 C 2.759079 2.369350 1.346135 0.000000 20 C 2.442366 2.733604 2.358312 1.332790 0.000000 21 C 2.636035 3.735467 4.064200 3.638354 2.650150 22 C 3.089944 4.140700 4.662313 4.592175 3.875287 23 C 4.717355 5.578305 6.323223 6.625249 6.135194 24 C 4.825269 5.574032 6.011807 6.189668 5.771936 25 C 6.082560 6.657308 6.907500 7.108740 6.839268 26 C 7.156045 7.717301 8.081422 8.393917 8.144706 27 C 8.363478 8.821721 9.053201 9.365673 9.208147 28 C 8.640550 9.001415 9.007365 9.227488 9.154115 29 C 7.786816 8.122739 7.981118 8.085149 8.024132 30 C 6.474551 6.909836 6.863896 6.942684 6.783473 31 C 10.006826 10.296071 10.218905 10.443104 10.438035 32 H 5.544144 6.154889 6.825614 6.426923 5.617469 33 H 5.553105 6.154658 6.027809 4.911565 3.902042 34 H 1.082983 2.110085 3.400577 3.841811 3.432853 35 H 3.304182 2.190215 1.088594 2.162465 3.331266 36 H 3.478076 4.391440 4.382871 3.706431 2.726815 37 H 5.538167 6.341786 7.176227 7.585061 7.139634 38 H 7.207714 7.841930 8.389061 8.767357 8.455921 39 H 9.226425 9.685041 9.988654 10.360049 10.203807 40 H 8.283336 8.531984 8.209492 8.229513 8.243944 41 H 5.925230 6.336517 6.139921 6.081098 5.921572 42 H 4.316066 5.255511 5.274866 4.260088 2.958656 43 H 4.669999 5.864055 6.283130 5.524202 4.197148 21 22 23 24 25 21 C 0.000000 22 C 1.477779 0.000000 23 C 3.889565 2.424116 0.000000 24 C 3.613663 2.216811 1.368195 0.000000 25 C 4.865818 3.587732 2.539488 1.475153 0.000000 26 C 6.099236 4.722235 3.020758 2.507016 1.401382 27 C 7.284556 5.974459 4.404282 3.778279 2.422041 28 C 7.450973 6.306145 5.206718 4.267220 2.792179 29 C 6.489982 5.518758 4.954337 3.765046 2.422208 30 C 5.128206 4.132544 3.773415 2.485919 1.400764 31 C 8.831915 7.726821 6.620457 5.705166 4.230137 32 H 6.297370 7.325677 9.052580 9.463863 10.892708 33 H 5.004532 6.456418 8.791309 8.600476 9.774420 34 H 2.958909 3.055896 4.259063 4.669041 6.014090 35 H 4.883042 5.288811 6.704573 6.307209 7.018527 36 H 1.085493 2.132485 4.487556 3.913844 4.948017 37 H 4.931705 3.483050 1.080142 2.212806 2.944929 38 H 6.294733 4.841153 2.720173 2.734651 2.162655 39 H 8.229225 6.868921 5.065758 4.653976 3.406233 40 H 6.952175 6.156724 5.897662 4.635070 3.406597 41 H 4.472457 3.735086 4.041387 2.677273 2.147384 42 H 2.751366 4.143183 6.476785 6.199983 7.346124 43 H 3.087765 4.117047 6.093129 6.139228 7.417262 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407529 1.400230 0.000000 29 C 2.790697 2.428261 1.399053 0.000000 30 C 2.416155 2.790967 2.407679 1.386836 0.000000 31 C 3.721575 2.455512 1.437958 2.455423 3.722505 32 H 11.916678 13.236278 13.616307 12.741721 11.366398 33 H 11.054374 12.177044 12.160501 11.018247 9.769193 34 H 6.941182 8.219784 8.669391 7.959333 6.630585 35 H 8.139231 8.995160 8.870215 7.863981 6.873520 36 H 6.267961 7.333008 7.315814 6.230224 4.939187 37 H 2.909993 4.244329 5.281772 5.312123 4.314310 38 H 1.084508 2.133105 3.385712 3.875122 3.404166 39 H 2.148924 1.084058 2.156924 3.409010 3.875000 40 H 3.874899 3.409173 2.155714 1.084225 2.150270 41 H 3.394617 3.874309 3.393492 2.147302 1.083403 42 H 8.606673 9.722445 9.746487 8.661632 7.393155 43 H 8.510028 9.727101 9.979577 9.074776 7.759287 31 32 33 34 35 31 C 0.000000 32 H 15.028918 0.000000 33 H 13.450962 4.168966 0.000000 34 H 10.065663 5.527310 6.130141 0.000000 35 H 9.995684 7.854823 7.018728 4.186024 0.000000 36 H 8.635179 6.862827 4.858132 3.969872 5.131872 37 H 6.623859 9.747467 9.768921 4.952111 7.499284 38 H 4.586520 11.771906 11.266419 6.832269 8.509135 39 H 2.674215 14.050379 13.156075 9.001934 9.912722 40 H 2.674143 13.215568 11.201449 8.576530 8.027858 41 H 4.599862 10.737412 8.886885 6.233146 6.189398 42 H 11.055217 5.194342 2.568295 4.800042 6.248920 43 H 11.342018 4.809331 3.515043 4.755576 7.300234 36 37 38 39 40 36 H 0.000000 37 H 5.560523 0.000000 38 H 6.617662 2.246332 0.000000 39 H 8.332216 4.695489 2.459765 0.000000 40 H 6.552336 6.334489 4.959294 4.302069 0.000000 41 H 4.136258 4.789010 4.296526 4.958355 2.482365 42 H 2.485603 7.483119 8.835321 10.689672 8.929208 43 H 3.242250 6.970434 8.538020 10.595052 9.515450 41 42 43 41 H 0.000000 42 H 6.577352 0.000000 43 H 7.133858 1.780116 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276332 0.0637626 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 2866.2674462076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001203 -0.000828 0.000567 Rot= 1.000000 0.000017 -0.000006 -0.000046 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1941 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2060 702. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374027 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001723 -0.000004518 -0.000002991 2 9 -0.000009800 -0.000006091 -0.000000833 3 9 -0.000013329 -0.000003569 0.000006524 4 8 0.000005745 -0.000004066 -0.000004182 5 1 -0.000002877 0.000001646 -0.000001216 6 7 0.000003464 0.000006162 -0.000021569 7 7 0.000009714 -0.000000416 0.000010992 8 7 -0.000016461 -0.000008408 -0.000019944 9 7 -0.000009164 -0.000001989 0.000000005 10 7 0.000000283 -0.000003511 -0.000004184 11 6 -0.000002840 0.000018350 0.000015340 12 6 0.000004295 -0.000013994 0.000019114 13 6 -0.000013169 -0.000001557 0.000005238 14 6 0.000009205 0.000013381 -0.000012325 15 6 -0.000005720 -0.000009745 0.000016752 16 6 -0.000011545 0.000003289 -0.000002465 17 6 0.000020785 0.000008382 0.000001765 18 6 -0.000002401 0.000007169 -0.000002461 19 6 -0.000007352 -0.000017877 0.000001846 20 6 0.000025422 0.000027454 -0.000009835 21 6 -0.000002111 0.000000096 0.000006313 22 6 -0.000004117 -0.000004551 0.000002047 23 6 0.000007731 0.000007436 0.000000969 24 6 -0.000000194 0.000001580 -0.000001389 25 6 0.000002773 0.000007056 0.000001048 26 6 0.000002746 0.000002460 -0.000009086 27 6 0.000000722 0.000007958 0.000005758 28 6 0.000000702 -0.000008452 -0.000009409 29 6 -0.000004823 -0.000002354 0.000012424 30 6 0.000000363 -0.000022033 -0.000007637 31 6 -0.000000957 -0.000002323 0.000015420 32 1 0.000000827 0.000004908 -0.000003165 33 1 -0.000000125 0.000004082 -0.000002759 34 1 0.000000018 -0.000000201 -0.000001630 35 1 0.000005935 0.000004076 0.000005476 36 1 0.000003696 0.000001502 -0.000002028 37 1 0.000000551 -0.000003613 -0.000004160 38 1 -0.000001896 -0.000002838 -0.000001470 39 1 -0.000000141 -0.000002577 -0.000000525 40 1 0.000000217 -0.000003952 0.000001301 41 1 0.000001159 -0.000000236 -0.000001284 42 1 -0.000001577 0.000003273 -0.000001002 43 1 0.000005968 -0.000001390 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027454 RMS 0.000008224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017019 RMS 0.000004133 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= -1.81D-08 DEPred=-1.32D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.23D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00155 0.00407 0.00975 0.01173 Eigenvalues --- 0.01376 0.01445 0.01565 0.01739 0.01787 Eigenvalues --- 0.01800 0.01818 0.01869 0.02038 0.02080 Eigenvalues --- 0.02095 0.02129 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02214 0.02346 Eigenvalues --- 0.02372 0.02386 0.02515 0.02522 0.02524 Eigenvalues --- 0.02646 0.02927 0.03360 0.04674 0.05447 Eigenvalues --- 0.05788 0.05941 0.06310 0.06712 0.06910 Eigenvalues --- 0.08423 0.08837 0.09276 0.11288 0.12617 Eigenvalues --- 0.12872 0.15629 0.15813 0.15968 0.15985 Eigenvalues --- 0.15995 0.16000 0.16006 0.16059 0.16307 Eigenvalues --- 0.16612 0.17717 0.18763 0.20428 0.21092 Eigenvalues --- 0.21998 0.22372 0.22843 0.23425 0.23686 Eigenvalues --- 0.23830 0.24143 0.24494 0.24682 0.24746 Eigenvalues --- 0.25008 0.25158 0.26053 0.26993 0.27335 Eigenvalues --- 0.29793 0.30391 0.30455 0.31865 0.32828 Eigenvalues --- 0.33464 0.33863 0.34351 0.34644 0.34945 Eigenvalues --- 0.34995 0.35176 0.35226 0.35307 0.35416 Eigenvalues --- 0.35434 0.35497 0.35597 0.35716 0.35898 Eigenvalues --- 0.35969 0.36286 0.36854 0.40279 0.41933 Eigenvalues --- 0.42488 0.42999 0.45247 0.45744 0.46477 Eigenvalues --- 0.47009 0.47750 0.48115 0.48653 0.50244 Eigenvalues --- 0.50763 0.51657 0.51988 0.53243 0.54574 Eigenvalues --- 0.55460 0.56910 0.58126 0.60959 0.63850 Eigenvalues --- 0.65706 0.69234 1.30753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.00697478D-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: 2.36534 -1.36534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121142 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000103 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 3.29516 -0.00000 0.00003 -0.00000 0.00003 3.29518 R2 3.23912 0.00000 -0.00003 0.00000 -0.00002 3.23910 R3 2.53565 0.00001 -0.00002 0.00001 -0.00001 2.53564 R4 2.54990 -0.00002 0.00002 -0.00002 0.00000 2.54990 R5 1.84803 -0.00000 -0.00004 0.00000 -0.00004 1.84800 R6 2.60627 0.00000 0.00002 0.00001 0.00003 2.60630 R7 2.56107 -0.00000 0.00004 -0.00001 0.00003 2.56110 R8 2.49866 0.00000 -0.00000 0.00001 0.00000 2.49867 R9 2.55188 -0.00002 0.00000 -0.00001 -0.00001 2.55187 R10 2.49602 0.00000 -0.00002 0.00001 -0.00001 2.49600 R11 2.53406 -0.00001 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74940 0.00000 -0.00000 0.00000 0.00000 2.74940 R13 2.45757 -0.00000 -0.00000 0.00000 -0.00000 2.45757 R14 2.60373 -0.00001 0.00002 -0.00001 0.00001 2.60374 R15 2.18836 -0.00000 0.00001 -0.00000 0.00001 2.18837 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 2.86576 -0.00001 0.00003 -0.00002 0.00001 2.86577 R19 2.05417 0.00000 -0.00001 0.00000 -0.00000 2.05417 R20 2.06606 0.00000 -0.00001 0.00000 -0.00001 2.06606 R21 2.94984 -0.00000 -0.00004 -0.00002 -0.00007 2.94977 R22 2.77743 0.00001 -0.00004 0.00002 -0.00001 2.77741 R23 2.79956 0.00000 -0.00004 0.00002 -0.00002 2.79955 R24 2.78122 0.00001 -0.00006 0.00003 -0.00003 2.78119 R25 2.98078 -0.00000 0.00011 -0.00004 0.00008 2.98086 R26 2.54477 -0.00001 0.00000 -0.00001 -0.00000 2.54477 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74568 0.00000 -0.00001 0.00001 0.00001 2.74569 R29 2.54383 -0.00001 0.00005 -0.00003 0.00003 2.54385 R30 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.51861 -0.00001 0.00004 -0.00002 0.00002 2.51863 R32 2.79260 0.00000 -0.00001 0.00000 -0.00001 2.79259 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00001 2.58552 R35 2.04117 0.00000 -0.00001 -0.00000 -0.00001 2.04117 R36 2.78764 -0.00000 0.00001 0.00000 0.00001 2.78764 R37 2.64823 -0.00000 0.00001 -0.00000 0.00001 2.64823 R38 2.64706 -0.00001 0.00001 -0.00001 0.00000 2.64706 R39 2.61853 0.00001 0.00000 0.00000 0.00001 2.61853 R40 2.04942 0.00000 -0.00001 0.00000 -0.00001 2.04941 R41 2.64605 -0.00001 0.00000 -0.00000 -0.00000 2.64605 R42 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R43 2.64383 -0.00001 0.00000 -0.00000 -0.00000 2.64383 R44 2.71735 0.00001 -0.00001 0.00001 -0.00000 2.71734 R45 2.62074 0.00001 -0.00000 0.00001 0.00001 2.62074 R46 2.04889 -0.00000 -0.00001 -0.00000 -0.00001 2.04888 R47 2.04733 0.00000 -0.00001 0.00000 -0.00001 2.04733 A1 1.55369 -0.00001 -0.00001 -0.00001 -0.00002 1.55367 A2 1.87030 0.00000 0.00001 0.00001 0.00002 1.87032 A3 1.79482 -0.00002 -0.00003 -0.00002 -0.00005 1.79477 A4 1.79500 -0.00001 -0.00001 -0.00001 -0.00002 1.79498 A5 1.91218 0.00001 0.00000 -0.00000 0.00000 1.91218 A6 2.09735 0.00000 -0.00004 0.00002 -0.00003 2.09733 A7 2.27363 -0.00001 0.00004 -0.00002 0.00002 2.27366 A8 1.94938 0.00000 0.00001 -0.00000 0.00000 1.94938 A9 1.99857 0.00001 0.00003 0.00001 0.00004 1.99860 A10 2.15964 -0.00001 -0.00001 -0.00001 -0.00003 2.15962 A11 2.12498 -0.00000 -0.00001 0.00000 -0.00001 2.12497 A12 1.92419 0.00001 0.00002 0.00001 0.00003 1.92422 A13 2.21699 -0.00001 0.00003 -0.00002 0.00001 2.21700 A14 2.14199 0.00000 -0.00005 0.00001 -0.00004 2.14196 A15 1.92409 0.00000 -0.00000 -0.00000 -0.00001 1.92408 A16 1.88824 -0.00000 0.00002 -0.00001 0.00002 1.88826 A17 1.90412 -0.00000 -0.00001 0.00000 -0.00001 1.90412 A18 1.96317 -0.00000 0.00000 -0.00000 -0.00000 1.96317 A19 1.87320 0.00000 -0.00001 0.00001 -0.00000 1.87320 A20 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A21 1.97956 -0.00001 -0.00000 -0.00001 -0.00001 1.97955 A22 2.00563 0.00000 -0.00001 0.00001 0.00001 2.00563 A23 2.00194 0.00000 -0.00004 0.00001 -0.00003 2.00191 A24 2.11743 0.00000 -0.00004 0.00001 -0.00003 2.11740 A25 2.10855 0.00000 0.00005 -0.00002 0.00004 2.10859 A26 2.03183 0.00000 0.00006 0.00002 0.00008 2.03190 A27 2.14729 -0.00001 0.00006 -0.00004 0.00003 2.14732 A28 1.94756 0.00000 0.00002 -0.00001 0.00001 1.94757 A29 2.07696 0.00000 -0.00002 -0.00000 -0.00003 2.07693 A30 2.10629 -0.00000 -0.00011 0.00003 -0.00009 2.10621 A31 2.10010 -0.00000 -0.00000 0.00000 -0.00000 2.10010 A32 2.08551 0.00000 -0.00002 -0.00000 -0.00002 2.08549 A33 2.09748 0.00000 0.00002 0.00000 0.00002 2.09750 A34 2.10967 -0.00001 0.00001 -0.00001 0.00000 2.10967 A35 2.07425 0.00001 0.00001 0.00001 0.00001 2.07426 A36 2.08174 0.00000 -0.00002 0.00000 -0.00002 2.08172 A37 2.01773 -0.00000 0.00011 -0.00006 0.00005 2.01778 A38 2.06516 0.00001 -0.00007 0.00004 -0.00003 2.06513 A39 2.18087 -0.00000 -0.00002 0.00000 -0.00002 2.18086 A40 2.15306 0.00001 -0.00017 0.00008 -0.00009 2.15297 A41 2.06053 0.00000 -0.00005 0.00002 -0.00004 2.06049 A42 2.12890 0.00001 -0.00005 0.00004 -0.00001 2.12889 A43 2.08528 -0.00001 0.00012 -0.00007 0.00005 2.08533 A44 2.18392 0.00000 0.00001 0.00001 0.00001 2.18394 A45 2.03202 -0.00000 0.00003 -0.00001 0.00002 2.03203 A46 2.12907 -0.00000 -0.00004 -0.00000 -0.00004 2.12903 A47 1.93497 -0.00000 -0.00003 0.00001 -0.00002 1.93495 A48 1.94924 0.00000 0.00002 0.00001 0.00003 1.94927 A49 1.99290 0.00000 -0.00000 0.00001 0.00000 1.99291 A50 2.19245 0.00000 -0.00001 0.00000 -0.00001 2.19244 A51 2.09776 -0.00001 0.00002 -0.00001 0.00001 2.09777 A52 1.93199 0.00001 0.00002 0.00001 0.00003 1.93203 A53 2.10068 -0.00001 -0.00002 -0.00002 -0.00004 2.10064 A54 2.25050 0.00000 -0.00000 0.00001 0.00001 2.25051 A55 1.99675 -0.00000 -0.00002 -0.00000 -0.00002 1.99673 A56 2.07860 -0.00000 -0.00000 -0.00000 -0.00001 2.07859 A57 2.20781 0.00001 0.00002 0.00001 0.00003 2.20784 A58 2.11630 0.00000 0.00001 0.00000 0.00002 2.11631 A59 2.08749 -0.00000 0.00000 0.00000 0.00000 2.08749 A60 2.07940 -0.00000 -0.00001 -0.00000 -0.00002 2.07938 A61 2.10648 0.00000 0.00001 0.00000 0.00001 2.10649 A62 2.10096 -0.00000 0.00003 -0.00000 0.00003 2.10099 A63 2.07573 -0.00000 -0.00004 -0.00000 -0.00004 2.07569 A64 2.08704 0.00000 -0.00000 0.00000 -0.00000 2.08704 A65 2.10229 -0.00000 -0.00001 0.00000 -0.00001 2.10228 A66 2.09385 -0.00000 0.00001 -0.00000 0.00001 2.09386 A67 2.10014 -0.00000 0.00001 -0.00001 0.00000 2.10014 A68 2.09087 0.00000 -0.00001 0.00001 -0.00001 2.09086 A69 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A70 2.08727 0.00000 -0.00001 0.00000 -0.00001 2.08726 A71 2.09338 -0.00000 0.00001 -0.00000 0.00001 2.09339 A72 2.10254 -0.00000 0.00000 -0.00000 0.00000 2.10254 A73 2.10603 0.00000 0.00002 0.00000 0.00002 2.10604 A74 2.07840 -0.00000 -0.00000 0.00000 -0.00000 2.07840 A75 2.09876 -0.00000 -0.00001 -0.00000 -0.00001 2.09874 A76 3.14165 0.00000 0.00003 0.00002 0.00005 3.14170 A77 3.14161 -0.00000 0.00027 -0.00030 -0.00003 3.14158 D1 0.00868 -0.00000 -0.00001 -0.00005 -0.00005 0.00863 D2 3.13758 -0.00000 0.00001 -0.00002 -0.00001 3.13757 D3 -0.00970 0.00000 0.00005 0.00004 0.00009 -0.00961 D4 3.12859 0.00000 0.00022 0.00001 0.00023 3.12883 D5 -0.89776 -0.00000 0.00008 -0.00001 0.00007 -0.89769 D6 1.64467 -0.00000 -0.00001 0.00002 0.00001 1.64469 D7 2.86418 -0.00000 0.00005 0.00001 0.00006 2.86424 D8 -0.00671 -0.00000 0.00012 -0.00022 -0.00009 -0.00680 D9 3.13456 0.00000 -0.00004 0.00003 -0.00001 3.13455 D10 0.00555 -0.00000 -0.00005 0.00010 0.00005 0.00560 D11 -3.13143 0.00000 -0.00006 0.00008 0.00002 -3.13141 D12 -0.00120 -0.00001 0.00010 -0.00015 -0.00005 -0.00125 D13 3.13381 -0.00000 0.00015 -0.00013 0.00002 3.13383 D14 0.00499 0.00001 -0.00014 0.00023 0.00009 0.00508 D15 -3.13628 0.00000 0.00002 -0.00001 0.00001 -3.13627 D16 -0.00292 0.00000 -0.00003 0.00003 -0.00000 -0.00292 D17 3.13430 0.00000 -0.00003 0.00005 0.00003 3.13433 D18 -3.13705 0.00000 -0.00009 0.00000 -0.00009 -3.13714 D19 0.00016 -0.00000 -0.00008 0.00003 -0.00005 0.00011 D20 -0.82817 -0.00000 -0.00030 0.00008 -0.00022 -0.82839 D21 -2.98151 0.00000 -0.00032 0.00010 -0.00022 -2.98174 D22 1.22467 0.00000 -0.00033 0.00010 -0.00023 1.22444 D23 2.30529 0.00000 -0.00024 0.00011 -0.00013 2.30516 D24 0.15195 0.00000 -0.00026 0.00012 -0.00013 0.15182 D25 -1.92505 0.00000 -0.00027 0.00013 -0.00014 -1.92519 D26 -0.00505 0.00000 -0.00004 0.00003 -0.00000 -0.00505 D27 -3.13470 0.00000 -0.00005 0.00001 -0.00004 -3.13474 D28 -0.00276 0.00000 0.00007 0.00000 0.00008 -0.00268 D29 -3.13771 -0.00000 0.00001 -0.00001 0.00000 -3.13771 D30 1.20808 0.00000 0.00012 -0.00005 0.00007 1.20815 D31 -1.29161 -0.00000 0.00020 -0.00009 0.00011 -1.29150 D32 -2.59577 0.00000 0.00011 -0.00007 0.00005 -2.59572 D33 -2.96602 -0.00000 0.00015 -0.00007 0.00008 -2.96594 D34 0.81747 -0.00000 0.00023 -0.00010 0.00013 0.81760 D35 -0.48669 -0.00000 0.00014 -0.00008 0.00006 -0.48663 D36 -0.86377 0.00000 0.00014 -0.00006 0.00008 -0.86368 D37 2.91972 -0.00000 0.00022 -0.00009 0.00013 2.91985 D38 1.61557 0.00000 0.00014 -0.00007 0.00006 1.61563 D39 -0.04055 0.00000 0.00004 0.00001 0.00005 -0.04049 D40 -2.56055 0.00000 -0.00022 0.00007 -0.00015 -2.56070 D41 2.45033 -0.00000 -0.00004 0.00004 -0.00000 2.45032 D42 -0.06968 0.00000 -0.00030 0.00009 -0.00021 -0.06989 D43 0.07501 -0.00000 -0.00010 -0.00002 -0.00012 0.07489 D44 2.66970 -0.00000 0.00003 -0.00002 0.00002 2.66972 D45 -2.39647 -0.00000 -0.00011 0.00001 -0.00011 -2.39657 D46 0.19822 0.00000 0.00003 0.00001 0.00003 0.19825 D47 -2.86945 0.00000 -0.00016 -0.00003 -0.00018 -2.86963 D48 0.28689 0.00000 -0.00016 -0.00002 -0.00018 0.28671 D49 -0.28061 -0.00000 0.00009 -0.00009 0.00000 -0.28061 D50 2.87573 -0.00000 0.00009 -0.00008 0.00001 2.87573 D51 2.30005 -0.00000 -0.00014 -0.00006 -0.00020 2.29985 D52 -0.82680 -0.00000 -0.00014 -0.00005 -0.00019 -0.82699 D53 0.06114 -0.00000 0.00002 0.00011 0.00013 0.06127 D54 3.06599 -0.00000 0.00016 0.00003 0.00019 3.06619 D55 -2.48502 0.00000 -0.00024 0.00015 -0.00008 -2.48510 D56 0.51983 -0.00000 -0.00009 0.00007 -0.00003 0.51981 D57 1.22820 0.00000 -0.00004 0.00014 0.00010 1.22830 D58 -2.05013 -0.00000 0.00010 0.00005 0.00016 -2.04997 D59 -0.20686 -0.00000 0.00007 0.00003 0.00010 -0.20676 D60 -2.55903 0.00000 0.00011 0.00002 0.00013 -2.55890 D61 2.32190 -0.00000 -0.00013 0.00004 -0.00009 2.32182 D62 -0.03027 0.00000 -0.00009 0.00003 -0.00006 -0.03032 D63 3.13375 0.00000 0.00000 0.00004 0.00004 3.13379 D64 -0.21019 0.00000 -0.00001 0.00002 0.00001 -0.21018 D65 -0.02269 0.00000 0.00000 0.00003 0.00004 -0.02266 D66 2.91656 0.00000 -0.00001 0.00001 0.00000 2.91656 D67 -2.83386 -0.00000 -0.00001 0.00002 0.00000 -2.83386 D68 0.50763 0.00000 -0.00009 0.00009 0.00001 0.50763 D69 0.50595 0.00000 -0.00000 0.00004 0.00004 0.50598 D70 -2.43575 0.00000 -0.00008 0.00011 0.00004 -2.43571 D71 -0.27010 -0.00000 -0.00003 -0.00004 -0.00008 -0.27017 D72 2.65658 -0.00000 0.00004 -0.00012 -0.00008 2.65650 D73 2.74718 -0.00000 0.00023 -0.00010 0.00013 2.74731 D74 -0.25212 0.00000 0.00008 -0.00001 0.00007 -0.25205 D75 -0.11813 0.00000 0.00020 0.00007 0.00027 -0.11786 D76 3.01006 0.00000 0.00022 0.00009 0.00031 3.01037 D77 1.20187 0.00000 0.00013 0.00006 0.00019 1.20206 D78 -1.95312 0.00000 0.00015 0.00008 0.00024 -1.95288 D79 -2.73477 0.00000 0.00007 0.00007 0.00014 -2.73463 D80 0.39342 0.00000 0.00009 0.00009 0.00018 0.39360 D81 0.00924 -0.00000 -0.00008 -0.00004 -0.00011 0.00912 D82 -3.13957 -0.00000 -0.00001 -0.00002 -0.00003 -3.13960 D83 -3.12870 -0.00000 -0.00027 -0.00000 -0.00027 -3.12897 D84 0.00568 -0.00000 -0.00021 0.00001 -0.00019 0.00549 D85 -3.02980 -0.00000 -0.00206 -0.00006 -0.00212 -3.03192 D86 0.11282 -0.00000 -0.00203 -0.00007 -0.00209 0.11073 D87 0.11931 -0.00000 -0.00213 -0.00007 -0.00220 0.11711 D88 -3.02125 -0.00000 -0.00210 -0.00008 -0.00218 -3.02343 D89 -3.13397 -0.00000 -0.00007 -0.00001 -0.00009 -3.13406 D90 0.01547 -0.00000 -0.00023 -0.00002 -0.00025 0.01523 D91 0.00659 -0.00000 -0.00011 -0.00000 -0.00011 0.00648 D92 -3.12714 -0.00000 -0.00026 -0.00001 -0.00027 -3.12742 D93 3.13541 0.00000 0.00005 0.00001 0.00007 3.13547 D94 -0.00488 0.00000 0.00005 0.00001 0.00006 -0.00483 D95 -0.00518 0.00000 0.00009 0.00000 0.00009 -0.00509 D96 3.13772 0.00000 0.00008 0.00000 0.00008 3.13780 D97 -0.00338 0.00000 0.00006 -0.00000 0.00006 -0.00333 D98 -3.14115 0.00000 -0.00003 0.00000 -0.00002 -3.14117 D99 3.13047 0.00000 0.00022 0.00000 0.00022 3.13068 D100 -0.00730 0.00000 0.00013 0.00001 0.00013 -0.00716 D101 -0.00131 0.00000 0.00001 0.00001 0.00002 -0.00129 D102 -3.14078 0.00000 -0.00004 0.00002 -0.00002 -3.14081 D103 3.13647 0.00000 0.00009 0.00000 0.00010 3.13657 D104 -0.00300 0.00000 0.00005 0.00001 0.00006 -0.00295 D105 0.00270 -0.00000 -0.00003 -0.00001 -0.00004 0.00267 D106 -3.14019 -0.00000 -0.00002 -0.00000 -0.00003 -3.14021 D107 -3.14101 -0.00000 0.00002 -0.00002 0.00000 -3.14101 D108 -0.00071 -0.00000 0.00002 -0.00001 0.00001 -0.00070 D109 0.00058 0.00000 -0.00002 0.00000 -0.00002 0.00056 D110 3.14086 0.00000 -0.00001 0.00001 -0.00001 3.14085 D111 -3.13971 -0.00000 -0.00002 -0.00000 -0.00003 -3.13974 D112 0.00057 -0.00000 -0.00001 -0.00000 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007027 0.000006 NO RMS Displacement 0.001211 0.000004 NO Predicted change in Energy=-1.503495D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630645 5.306451 7.291552 2 9 0 -1.109168 7.932349 3.832275 3 9 0 3.895628 9.618933 3.887317 4 8 0 3.108807 5.624546 4.903056 5 1 0 3.252130 5.387297 3.965241 6 7 0 5.261648 7.453271 0.953843 7 7 0 4.349138 6.050695 2.459432 8 7 0 4.952157 7.084396 3.085041 9 7 0 2.052172 7.542724 8.479570 10 7 0 -0.383665 9.407938 15.451815 11 6 0 4.558079 6.317795 1.182878 12 6 0 5.487663 7.909867 2.173986 13 6 0 4.938149 7.168703 4.537446 14 6 0 3.536752 6.925797 5.063622 15 6 0 2.419541 8.007187 4.925765 16 6 0 1.063232 7.514653 4.590284 17 6 0 0.120118 8.367962 4.147770 18 6 0 0.352002 9.798629 4.250277 19 6 0 1.640744 10.184286 4.199989 20 6 0 2.663562 9.345852 4.365003 21 6 0 3.071872 7.577561 6.296196 22 6 0 2.289554 6.919313 7.363203 23 6 0 0.995440 5.527647 8.868124 24 6 0 1.318452 6.766712 9.350147 25 6 0 0.952065 7.318335 10.668314 26 6 0 0.321345 6.527085 11.637847 27 6 0 -0.025694 7.059696 12.869093 28 6 0 0.261134 8.401703 13.147277 29 6 0 0.895397 9.201583 12.190591 30 6 0 1.236655 8.658273 10.961088 31 6 0 -0.096048 8.959009 14.423816 32 1 0 4.189945 5.671675 0.399193 33 1 0 6.017013 8.812369 2.443191 34 1 0 0.831056 6.464422 4.716631 35 1 0 -0.478795 10.436577 4.546650 36 1 0 3.700465 8.369892 6.690370 37 1 0 0.424949 4.742334 9.341961 38 1 0 0.103481 5.483776 11.437373 39 1 0 -0.513127 6.443950 13.616383 40 1 0 1.115672 10.239608 12.413123 41 1 0 1.727485 9.268185 10.212190 42 1 0 5.326997 8.142331 4.824590 43 1 0 5.580354 6.384631 4.947485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135028 0.000000 3 F 5.942766 5.281627 0.000000 4 O 2.826846 4.925834 4.195943 0.000000 5 H 3.701363 5.051325 4.280994 0.977918 0.000000 6 N 7.613118 7.007295 3.893761 4.855434 4.168325 7 N 5.594058 5.934511 3.869994 2.773323 1.977621 8 N 5.646969 6.165796 2.860731 2.972251 2.558318 9 N 2.567097 5.634113 5.366355 4.193726 5.144407 10 N 9.352515 11.735307 12.332659 11.738302 12.701415 11 C 6.848984 6.460943 4.318605 4.052247 3.211367 12 C 6.916924 6.802103 2.896720 4.281293 3.817010 13 C 4.689633 6.135997 2.741012 2.421690 2.518628 14 C 3.349506 4.910594 2.960654 1.379192 1.911657 15 C 3.676041 3.695011 2.419697 2.480440 2.911981 16 C 3.534821 2.338455 3.597864 2.802625 3.115701 17 C 4.640895 1.341805 3.985881 4.126627 4.327491 18 C 5.573504 2.406812 3.566696 5.044706 5.286950 19 C 5.775044 3.573297 2.345611 4.841564 5.065844 20 C 5.093953 4.063899 1.349350 3.786272 4.021987 21 C 2.868067 4.865992 3.263200 2.399265 3.203607 22 C 1.743736 5.004498 4.684998 2.898261 3.849645 23 C 1.714057 5.964205 7.068108 4.494160 5.399130 24 C 2.543156 6.139948 6.679784 4.928137 5.885499 25 C 3.988818 7.166388 7.742043 6.384250 7.345092 26 C 4.700478 8.059038 9.077761 7.344518 8.292014 27 C 6.076701 9.143277 10.129104 8.680006 9.634294 28 C 6.763554 9.426945 10.021879 9.153635 10.116446 29 C 6.301843 8.688537 8.838547 8.414424 9.367995 30 C 4.985522 7.539882 7.617823 7.029097 7.981434 31 C 8.197062 10.689302 11.286575 10.584640 11.547692 32 H 7.361251 6.706512 5.275839 4.632047 3.698252 33 H 7.418779 7.313443 2.690041 4.966972 4.657503 34 H 2.934358 2.588700 4.475523 2.434808 2.754338 35 H 6.188894 2.679340 4.498760 6.012782 6.305003 36 H 3.745696 5.611837 3.074946 3.328885 4.064874 37 H 2.444608 6.548767 8.098146 5.261680 6.108849 38 H 4.421709 8.081061 9.406553 7.193685 8.109010 39 H 6.774449 9.914604 11.143265 9.471637 10.413367 40 H 7.129636 9.159929 8.989035 9.037283 9.973769 41 H 4.922889 7.108753 6.695363 6.585671 7.510672 42 H 5.271729 6.515597 2.260011 3.356451 3.554401 43 H 4.717767 6.956208 3.797758 2.586165 2.716635 6 7 8 9 10 6 N 0.000000 7 N 2.250932 0.000000 8 N 2.184916 1.350391 0.000000 9 N 8.182011 6.613945 6.141736 0.000000 10 N 15.680608 14.229284 13.667734 7.617383 0.000000 11 C 1.355275 1.320829 2.088348 7.811641 15.413383 12 C 1.322237 2.198691 1.340966 7.190117 14.595117 13 C 3.609410 2.432081 1.454917 4.899908 12.347442 14 C 4.488182 2.864888 2.437890 3.775352 11.377401 15 C 4.915340 3.692426 3.264039 3.602807 10.982613 16 C 5.554653 4.181015 4.192209 4.013145 11.119842 17 C 6.121533 5.109288 5.111314 4.814389 11.362956 18 C 6.361746 5.764654 5.466833 5.085923 11.232467 19 C 5.577352 5.239420 4.670962 5.045983 11.458819 20 C 4.686996 4.162983 3.462680 4.533733 11.498124 21 C 5.775059 4.322440 3.753691 2.410005 9.955721 22 C 7.085079 5.389188 5.041763 1.300488 8.874965 23 C 9.194803 7.252048 7.177961 2.308287 7.765538 24 C 9.301509 7.561725 7.249571 1.377840 6.863209 25 C 10.628342 8.974004 8.576799 2.459915 5.388182 26 C 11.807301 10.034609 9.741946 3.741924 4.831429 27 C 13.041628 11.336591 10.977581 4.880446 3.508965 28 C 13.213043 11.681997 11.179874 5.072785 2.595991 29 C 12.181348 10.795919 10.190722 4.226300 3.509155 30 C 10.853458 9.421527 8.849528 2.840325 4.832605 31 C 14.574372 13.090624 12.552544 6.477250 1.158035 32 H 2.151806 2.100853 3.128982 8.565243 16.169694 33 H 2.153110 3.226285 2.128798 7.332792 14.510261 34 H 5.896316 4.200359 4.475480 4.100436 11.197501 35 H 7.400072 6.848458 6.547416 5.499822 10.953984 36 H 6.015416 4.868294 4.027112 2.569497 9.722169 37 H 10.055017 8.029961 8.070310 3.351679 7.729944 38 H 11.848629 9.947383 9.789438 4.096982 5.634900 39 H 13.953734 12.176774 11.882284 5.845931 3.488667 40 H 12.500715 11.272899 10.568211 4.860355 3.489031 41 H 10.074781 8.793780 8.121804 2.466700 5.650678 42 H 3.932144 3.305318 2.070208 4.943975 12.130595 43 H 4.146412 2.796035 2.086384 5.124927 12.451942 11 12 13 14 15 11 C 0.000000 12 C 2.093111 0.000000 13 C 3.481612 2.537171 0.000000 14 C 4.058688 3.622767 1.516502 0.000000 15 C 4.629968 4.122516 2.682766 1.560952 0.000000 16 C 5.025619 5.056706 3.890688 2.586330 1.481455 17 C 5.717453 5.737265 4.980310 3.819950 2.454135 18 C 6.262286 5.852642 5.294499 4.365470 2.817848 19 C 5.706449 4.906777 4.481127 3.867617 2.423435 20 C 4.783748 3.852033 3.153325 2.665932 1.471742 21 C 5.471914 4.789477 2.596797 1.469745 1.577401 22 C 6.610934 6.175522 3.880998 2.616031 2.672352 23 C 8.507628 8.406338 6.082169 4.784070 4.870151 24 C 8.797784 8.377733 6.035386 4.829126 4.725074 25 C 10.196956 9.647547 7.314286 6.184437 5.966981 26 C 11.282735 10.870492 8.493659 7.329274 7.186458 27 C 12.574936 12.062554 9.698864 8.581045 8.365008 28 C 12.882285 12.164359 9.875421 8.846098 8.509267 29 C 11.954129 11.094584 8.890841 7.934081 7.518463 30 C 10.588819 9.790012 7.561947 6.562928 6.184517 31 C 14.281433 13.503216 11.237821 10.244238 9.871530 32 H 1.080350 3.137430 4.463859 4.874052 5.392477 33 H 3.152741 1.080367 2.872541 4.071549 4.444468 34 H 5.138055 5.498940 4.170890 2.766597 2.224218 35 H 7.324577 6.900175 6.326323 5.358867 3.800791 36 H 5.939619 4.878875 2.758586 2.181404 2.210464 37 H 9.280920 9.329748 7.024215 5.723200 5.842982 38 H 11.211321 10.985703 8.591972 7.381834 7.357497 39 H 13.428518 13.003340 10.614555 9.475411 9.304358 40 H 12.383424 11.374617 9.277287 8.417727 7.921130 41 H 9.911889 8.977566 6.849737 5.938685 5.478626 42 H 4.145146 2.665624 1.087017 2.177629 2.912354 43 H 3.901510 3.166580 1.093311 2.117229 3.553013 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416195 1.452957 0.000000 19 C 2.759129 2.369401 1.346149 0.000000 20 C 2.442355 2.733599 2.358279 1.332801 0.000000 21 C 2.636044 3.735414 4.064065 3.638300 2.650109 22 C 3.089882 4.140537 4.662068 4.592051 3.875200 23 C 4.717276 5.578110 6.322959 6.625118 6.135097 24 C 4.825023 5.573574 6.011258 6.189331 5.771736 25 C 6.082215 6.656676 6.906746 7.108248 6.838989 26 C 7.154986 7.715606 8.079613 8.392716 8.144059 27 C 8.362500 8.820107 9.051431 9.364478 9.207505 28 C 8.640159 9.000675 9.006457 9.226857 9.153765 29 C 7.787076 8.122989 7.981248 8.085231 8.024154 30 C 6.474958 6.910299 6.864256 6.942943 6.783595 31 C 10.006419 10.295298 10.217955 10.442432 10.437663 32 H 5.544200 6.155103 6.825863 6.427141 5.617568 33 H 5.552839 6.154385 6.027489 4.911235 3.901743 34 H 1.082984 2.110095 3.400576 3.841862 3.432835 35 H 3.304148 2.190199 1.088594 2.162468 3.331228 36 H 3.478044 4.391321 4.382641 3.706275 2.726718 37 H 5.538193 6.341744 7.176119 7.585043 7.139599 38 H 7.206123 7.839459 8.386541 8.765712 8.455061 39 H 9.225062 9.682843 9.986304 10.358463 10.202961 40 H 8.284016 8.532892 8.210342 8.230087 8.244210 41 H 5.926375 6.338077 6.141476 6.082214 5.922150 42 H 4.316083 5.255529 5.274821 4.260067 2.958643 43 H 4.670004 5.864071 6.283085 5.524189 4.197117 21 22 23 24 25 21 C 0.000000 22 C 1.477774 0.000000 23 C 3.889541 2.424098 0.000000 24 C 3.613665 2.216816 1.368198 0.000000 25 C 4.865819 3.587736 2.539513 1.475158 0.000000 26 C 6.099355 4.722317 3.020703 2.507034 1.401385 27 C 7.284646 5.974522 4.404276 3.778300 2.422052 28 C 7.450958 6.306147 5.206780 4.267237 2.792191 29 C 6.489867 5.518705 4.954453 3.765062 2.422223 30 C 5.128077 4.132476 3.773526 2.485925 1.400765 31 C 8.831892 7.726818 6.620521 5.705181 4.230147 32 H 6.297391 7.325675 9.052535 9.463834 10.892667 33 H 5.004423 6.456324 8.791209 8.600420 9.774378 34 H 2.958946 3.055893 4.259045 4.668877 6.013846 35 H 4.882839 5.288466 6.704185 6.306472 7.017518 36 H 1.085491 2.132500 4.487553 3.913896 4.948081 37 H 4.931673 3.483026 1.080138 2.212809 2.944969 38 H 6.294996 4.841337 2.720029 2.734701 2.162673 39 H 8.229364 6.869007 5.065704 4.653991 3.406237 40 H 6.951978 6.156626 5.897800 4.635077 3.406605 41 H 4.472202 3.734950 4.041538 2.677273 2.147380 42 H 2.751396 4.143234 6.476815 6.200115 7.346299 43 H 3.087813 4.117153 6.093215 6.139481 7.417597 26 27 28 29 30 26 C 0.000000 27 C 1.385668 0.000000 28 C 2.407529 1.400228 0.000000 29 C 2.790699 2.428261 1.399052 0.000000 30 C 2.416146 2.790960 2.407674 1.386838 0.000000 31 C 3.721571 2.455504 1.437957 2.455422 3.722502 32 H 11.916591 13.236186 13.616250 12.741717 11.366411 33 H 11.054631 12.177257 12.160438 11.017905 9.768834 34 H 6.940243 8.218942 8.669122 7.959665 6.631044 35 H 8.136918 8.992868 8.868990 7.864060 6.873874 36 H 6.268327 7.333314 7.315850 6.229971 4.938882 37 H 2.909839 4.244279 5.281879 5.312336 4.314512 38 H 1.084503 2.133080 3.385693 3.875120 3.404168 39 H 2.148920 1.084056 2.156927 3.409012 3.874991 40 H 3.874898 3.409173 2.155716 1.084222 2.150270 41 H 3.394607 3.874299 3.393481 2.147295 1.083399 42 H 8.607325 9.723036 9.746659 8.661354 7.392814 43 H 8.511077 9.728071 9.979944 9.074504 7.758904 31 32 33 34 35 31 C 0.000000 32 H 15.028850 0.000000 33 H 13.450887 4.168941 0.000000 34 H 10.065383 5.527282 6.129888 0.000000 35 H 9.994403 7.855115 7.018412 4.186003 0.000000 36 H 8.635204 6.862862 4.858056 3.969883 5.131562 37 H 6.623974 9.747408 9.768797 4.952190 7.499077 38 H 4.586490 11.771827 11.266974 6.830770 8.505959 39 H 2.674214 14.050246 13.156457 9.000714 9.909707 40 H 2.674151 13.215584 11.200879 8.577239 8.028855 41 H 4.599853 10.737481 8.886234 6.234248 6.191215 42 H 11.055384 5.194340 2.568294 4.800054 6.248843 43 H 11.342390 4.809210 3.515120 4.755575 7.300152 36 37 38 39 40 36 H 0.000000 37 H 5.560496 0.000000 38 H 6.618308 2.245847 0.000000 39 H 8.332663 4.695335 2.459720 0.000000 40 H 6.551862 6.334757 4.959289 4.302074 0.000000 41 H 4.135553 4.789282 4.296535 4.958344 2.482354 42 H 2.485664 7.483094 8.836398 10.690518 8.928586 43 H 3.242360 6.970421 8.539692 10.596407 9.514725 41 42 43 41 H 0.000000 42 H 6.576494 0.000000 43 H 7.132784 1.780113 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276468 0.0637637 0.0618771 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2810285695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001748 -0.001231 0.000834 Rot= 1.000000 0.000025 -0.000008 -0.000067 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 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2848 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3286 1788. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374029 A.U. after 7 cycles NFock= 7 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 0.000006731 0.000001962 -0.000001395 2 9 -0.000011409 -0.000005514 -0.000002685 3 9 -0.000013149 0.000000356 0.000004701 4 8 0.000004606 0.000006650 0.000007978 5 1 -0.000001444 -0.000000728 -0.000015766 6 7 -0.000016251 -0.000001705 -0.000001746 7 7 0.000001569 0.000006856 0.000007087 8 7 -0.000011093 -0.000010253 -0.000013054 9 7 -0.000008194 -0.000006031 -0.000001168 10 7 0.000002174 -0.000008065 -0.000008674 11 6 0.000008099 0.000008682 -0.000004713 12 6 0.000015796 -0.000005649 0.000022389 13 6 -0.000013368 0.000000343 0.000006945 14 6 0.000012045 -0.000001234 -0.000016165 15 6 -0.000012366 -0.000002047 0.000028633 16 6 -0.000008056 -0.000004540 -0.000003758 17 6 0.000025295 0.000014338 0.000004790 18 6 0.000000036 0.000006650 -0.000003283 19 6 -0.000012493 -0.000030173 0.000007920 20 6 0.000026887 0.000034733 -0.000018017 21 6 -0.000004819 0.000003686 -0.000000612 22 6 -0.000006861 -0.000007494 -0.000000038 23 6 0.000001017 0.000008980 0.000005584 24 6 0.000001915 0.000000608 -0.000003144 25 6 0.000002751 0.000004558 0.000002254 26 6 0.000001592 0.000006530 -0.000003527 27 6 0.000003994 0.000005078 -0.000003650 28 6 0.000000683 -0.000007232 -0.000005519 29 6 -0.000005577 -0.000009160 0.000009490 30 6 0.000000183 -0.000018322 -0.000006559 31 6 -0.000003477 0.000005398 0.000020000 32 1 -0.000000196 0.000003368 -0.000004545 33 1 0.000000926 0.000005858 -0.000004429 34 1 -0.000001613 -0.000000020 -0.000000346 35 1 0.000005291 0.000005771 0.000003127 36 1 0.000004456 0.000001819 -0.000000571 37 1 -0.000000812 -0.000004727 -0.000003919 38 1 -0.000002005 -0.000004927 -0.000003067 39 1 -0.000000866 -0.000002649 0.000001240 40 1 0.000000237 -0.000002172 0.000002176 41 1 0.000001400 -0.000000491 -0.000001953 42 1 -0.000001490 0.000003128 -0.000001647 43 1 0.000007857 -0.000002223 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034733 RMS 0.000009092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019421 RMS 0.000004585 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.11D-08 DEPred=-1.50D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.48D-03 DXMaxT set to 3.30D-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 --- 0.00039 0.00162 0.00353 0.00963 0.01201 Eigenvalues --- 0.01342 0.01446 0.01562 0.01738 0.01788 Eigenvalues --- 0.01800 0.01843 0.01865 0.02035 0.02079 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02212 0.02295 0.02351 Eigenvalues --- 0.02383 0.02425 0.02505 0.02518 0.02550 Eigenvalues --- 0.02655 0.02950 0.03498 0.04664 0.05568 Eigenvalues --- 0.05801 0.06033 0.06377 0.06877 0.06922 Eigenvalues --- 0.08389 0.08896 0.09247 0.11179 0.12671 Eigenvalues --- 0.12864 0.15445 0.15816 0.15978 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16060 0.16316 Eigenvalues --- 0.16544 0.17704 0.18442 0.20361 0.21182 Eigenvalues --- 0.22007 0.22423 0.22812 0.23462 0.23627 Eigenvalues --- 0.23759 0.24185 0.24425 0.24650 0.24834 Eigenvalues --- 0.25001 0.25165 0.26044 0.26591 0.27460 Eigenvalues --- 0.29596 0.30358 0.30589 0.31110 0.33033 Eigenvalues --- 0.33405 0.34234 0.34390 0.34710 0.34961 Eigenvalues --- 0.35045 0.35209 0.35243 0.35302 0.35410 Eigenvalues --- 0.35438 0.35560 0.35620 0.35766 0.35893 Eigenvalues --- 0.35965 0.36135 0.38368 0.40093 0.41920 Eigenvalues --- 0.42500 0.43994 0.45747 0.46248 0.46533 Eigenvalues --- 0.47521 0.48087 0.48119 0.48628 0.50298 Eigenvalues --- 0.51288 0.51674 0.52072 0.52929 0.54784 Eigenvalues --- 0.55572 0.56738 0.58246 0.60473 0.63200 Eigenvalues --- 0.64285 0.80526 1.31913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.55473763D-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: 2.43588 -1.43588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00178830 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000223 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 3.29518 -0.00001 0.00004 -0.00002 0.00003 3.29521 R2 3.23910 0.00000 -0.00003 0.00001 -0.00002 3.23907 R3 2.53564 0.00001 -0.00001 0.00001 -0.00000 2.53564 R4 2.54990 -0.00001 0.00000 -0.00001 -0.00001 2.54989 R5 1.84800 0.00001 -0.00005 0.00002 -0.00003 1.84796 R6 2.60630 -0.00000 0.00004 -0.00001 0.00003 2.60632 R7 2.56110 -0.00001 0.00004 -0.00001 0.00003 2.56112 R8 2.49867 0.00000 0.00001 0.00000 0.00001 2.49867 R9 2.55187 -0.00001 -0.00001 -0.00000 -0.00001 2.55186 R10 2.49600 0.00001 -0.00002 0.00001 -0.00001 2.49599 R11 2.53406 -0.00001 -0.00000 -0.00000 -0.00001 2.53405 R12 2.74940 -0.00000 0.00000 0.00001 0.00001 2.74940 R13 2.45757 -0.00000 -0.00001 -0.00000 -0.00001 2.45756 R14 2.60374 -0.00001 0.00001 -0.00001 0.00000 2.60374 R15 2.18837 -0.00001 0.00001 -0.00000 0.00000 2.18837 R16 2.04157 0.00000 -0.00001 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86577 -0.00001 0.00001 -0.00000 0.00001 2.86578 R19 2.05417 0.00000 -0.00000 -0.00000 -0.00000 2.05416 R20 2.06606 0.00001 -0.00001 0.00001 -0.00000 2.06606 R21 2.94977 0.00001 -0.00010 0.00003 -0.00007 2.94970 R22 2.77741 0.00001 -0.00002 0.00001 -0.00000 2.77741 R23 2.79955 0.00000 -0.00002 0.00001 -0.00001 2.79954 R24 2.78119 0.00002 -0.00004 0.00003 -0.00000 2.78119 R25 2.98086 -0.00001 0.00011 -0.00004 0.00008 2.98093 R26 2.54477 -0.00000 -0.00001 -0.00000 -0.00001 2.54476 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04655 R28 2.74569 -0.00000 0.00001 -0.00000 0.00001 2.74570 R29 2.54385 -0.00001 0.00004 -0.00002 0.00001 2.54387 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R31 2.51863 -0.00001 0.00003 -0.00002 0.00001 2.51864 R32 2.79259 0.00000 -0.00001 0.00001 -0.00001 2.79258 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58552 -0.00000 0.00001 -0.00000 0.00000 2.58552 R35 2.04117 0.00000 -0.00001 0.00000 -0.00001 2.04116 R36 2.78764 -0.00000 0.00001 0.00000 0.00001 2.78766 R37 2.64823 -0.00001 0.00001 -0.00000 0.00001 2.64824 R38 2.64706 -0.00001 0.00000 -0.00001 -0.00001 2.64705 R39 2.61853 0.00000 0.00001 -0.00000 0.00001 2.61854 R40 2.04941 0.00000 -0.00001 0.00000 -0.00001 2.04940 R41 2.64605 -0.00001 -0.00000 -0.00000 -0.00001 2.64604 R42 2.04857 0.00000 -0.00001 0.00000 -0.00000 2.04857 R43 2.64383 -0.00001 -0.00000 -0.00001 -0.00001 2.64382 R44 2.71734 0.00001 -0.00000 0.00001 0.00001 2.71735 R45 2.62074 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 -0.00001 2.04732 A1 1.55367 -0.00000 -0.00002 0.00000 -0.00002 1.55365 A2 1.87032 -0.00000 0.00003 -0.00003 -0.00000 1.87032 A3 1.79477 0.00000 -0.00007 0.00002 -0.00006 1.79472 A4 1.79498 -0.00000 -0.00003 -0.00000 -0.00003 1.79496 A5 1.91218 0.00000 0.00000 0.00001 0.00001 1.91219 A6 2.09733 0.00001 -0.00004 0.00003 -0.00001 2.09732 A7 2.27366 -0.00001 0.00004 -0.00003 0.00000 2.27366 A8 1.94938 0.00000 0.00001 0.00001 0.00001 1.94939 A9 1.99860 -0.00000 0.00006 -0.00001 0.00005 1.99865 A10 2.15962 -0.00000 -0.00004 0.00000 -0.00004 2.15958 A11 2.12497 0.00000 -0.00002 0.00001 -0.00001 2.12496 A12 1.92422 -0.00000 0.00004 -0.00001 0.00003 1.92425 A13 2.21700 -0.00000 0.00001 -0.00001 -0.00000 2.21700 A14 2.14196 0.00001 -0.00005 0.00003 -0.00003 2.14193 A15 1.92408 -0.00000 -0.00001 0.00004 0.00002 1.92411 A16 1.88826 -0.00000 0.00002 -0.00002 -0.00000 1.88826 A17 1.90412 -0.00000 -0.00001 -0.00001 -0.00002 1.90410 A18 1.96317 0.00000 -0.00000 -0.00001 -0.00001 1.96316 A19 1.87320 0.00000 -0.00000 0.00001 0.00001 1.87320 A20 1.91044 -0.00000 0.00000 -0.00001 -0.00001 1.91044 A21 1.97955 -0.00001 -0.00002 -0.00000 -0.00002 1.97953 A22 2.00563 -0.00000 0.00001 -0.00000 0.00001 2.00565 A23 2.00191 0.00000 -0.00004 -0.00000 -0.00004 2.00187 A24 2.11740 0.00001 -0.00004 0.00004 0.00000 2.11740 A25 2.10859 0.00000 0.00005 -0.00002 0.00003 2.10862 A26 2.03190 -0.00000 0.00011 -0.00003 0.00008 2.03198 A27 2.14732 -0.00000 0.00004 0.00001 0.00005 2.14737 A28 1.94757 0.00000 0.00001 -0.00001 0.00000 1.94757 A29 2.07693 -0.00000 -0.00004 0.00000 -0.00003 2.07690 A30 2.10621 0.00000 -0.00013 0.00003 -0.00009 2.10611 A31 2.10010 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08549 0.00000 -0.00003 0.00001 -0.00002 2.08547 A33 2.09750 0.00000 0.00003 -0.00001 0.00002 2.09753 A34 2.10967 -0.00001 0.00000 -0.00001 -0.00000 2.10967 A35 2.07426 0.00000 0.00002 -0.00000 0.00002 2.07428 A36 2.08172 0.00000 -0.00003 0.00001 -0.00002 2.08170 A37 2.01778 -0.00001 0.00007 -0.00004 0.00003 2.01781 A38 2.06513 0.00001 -0.00004 0.00003 -0.00001 2.06512 A39 2.18086 -0.00000 -0.00003 0.00000 -0.00002 2.18083 A40 2.15297 0.00002 -0.00012 0.00006 -0.00006 2.15291 A41 2.06049 0.00001 -0.00005 0.00004 -0.00001 2.06048 A42 2.12889 0.00000 -0.00001 0.00000 -0.00001 2.12889 A43 2.08533 -0.00002 0.00007 -0.00005 0.00003 2.08536 A44 2.18394 -0.00000 0.00002 -0.00000 0.00002 2.18395 A45 2.03203 -0.00000 0.00002 -0.00000 0.00002 2.03206 A46 2.12903 -0.00001 -0.00006 0.00001 -0.00006 2.12898 A47 1.93495 0.00000 -0.00003 0.00000 -0.00003 1.93491 A48 1.94927 0.00000 0.00004 -0.00000 0.00004 1.94931 A49 1.99291 -0.00000 0.00001 -0.00000 0.00000 1.99291 A50 2.19244 0.00001 -0.00001 0.00001 -0.00000 2.19244 A51 2.09777 -0.00000 0.00001 -0.00001 0.00000 2.09777 A52 1.93203 0.00000 0.00004 -0.00001 0.00004 1.93206 A53 2.10064 -0.00000 -0.00005 -0.00001 -0.00006 2.10058 A54 2.25051 0.00000 0.00001 0.00002 0.00002 2.25053 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 2.20784 0.00000 0.00004 0.00000 0.00005 2.20789 A58 2.11631 0.00000 0.00002 0.00001 0.00003 2.11634 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07938 -0.00000 -0.00003 -0.00000 -0.00003 2.07935 A61 2.10649 0.00000 0.00001 0.00000 0.00002 2.10650 A62 2.10099 -0.00000 0.00004 -0.00001 0.00004 2.10102 A63 2.07569 -0.00000 -0.00005 0.00000 -0.00005 2.07564 A64 2.08704 0.00000 -0.00000 0.00001 0.00000 2.08704 A65 2.10228 0.00000 -0.00001 0.00000 -0.00001 2.10227 A66 2.09386 -0.00000 0.00001 -0.00001 0.00001 2.09387 A67 2.10014 -0.00001 0.00001 -0.00001 -0.00001 2.10014 A68 2.09086 0.00000 -0.00001 0.00001 -0.00000 2.09086 A69 2.09217 0.00000 0.00000 0.00000 0.00001 2.09218 A70 2.08726 0.00000 -0.00001 0.00001 -0.00000 2.08725 A71 2.09339 -0.00000 0.00001 -0.00001 0.00001 2.09339 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 2.10604 0.00000 0.00002 -0.00000 0.00002 2.10607 A74 2.07840 -0.00000 -0.00001 -0.00000 -0.00001 2.07839 A75 2.09874 0.00000 -0.00002 0.00000 -0.00001 2.09873 A76 3.14170 -0.00000 0.00007 -0.00001 0.00006 3.14176 A77 3.14158 -0.00000 -0.00004 0.00010 0.00005 3.14163 D1 0.00863 0.00000 -0.00007 0.00020 0.00013 0.00875 D2 3.13757 0.00000 -0.00002 0.00013 0.00011 3.13768 D3 -0.00961 -0.00000 0.00013 -0.00020 -0.00007 -0.00968 D4 3.12883 -0.00000 0.00034 -0.00008 0.00026 3.12909 D5 -0.89769 -0.00000 0.00010 -0.00007 0.00003 -0.89766 D6 1.64469 0.00000 0.00002 -0.00000 0.00002 1.64471 D7 2.86424 -0.00000 0.00009 -0.00003 0.00006 2.86430 D8 -0.00680 0.00000 -0.00013 0.00020 0.00007 -0.00673 D9 3.13455 0.00000 -0.00001 0.00002 0.00000 3.13456 D10 0.00560 -0.00001 0.00008 -0.00016 -0.00009 0.00551 D11 -3.13141 0.00000 0.00003 -0.00004 -0.00001 -3.13142 D12 -0.00125 -0.00000 -0.00007 0.00004 -0.00003 -0.00128 D13 3.13383 -0.00000 0.00003 0.00001 0.00004 3.13387 D14 0.00508 -0.00000 0.00013 -0.00015 -0.00003 0.00506 D15 -3.13627 0.00000 0.00001 0.00003 0.00004 -3.13623 D16 -0.00292 0.00001 -0.00000 0.00008 0.00008 -0.00284 D17 3.13433 -0.00000 0.00004 -0.00004 0.00000 3.13433 D18 -3.13714 0.00001 -0.00012 0.00012 -0.00001 -3.13714 D19 0.00011 -0.00000 -0.00008 -0.00000 -0.00008 0.00003 D20 -0.82839 0.00000 -0.00031 0.00010 -0.00021 -0.82861 D21 -2.98174 0.00000 -0.00032 0.00010 -0.00022 -2.98196 D22 1.22444 0.00000 -0.00033 0.00013 -0.00020 1.22424 D23 2.30516 0.00000 -0.00018 0.00006 -0.00012 2.30504 D24 0.15182 0.00000 -0.00019 0.00006 -0.00013 0.15169 D25 -1.92519 0.00000 -0.00020 0.00009 -0.00011 -1.92530 D26 -0.00505 -0.00000 -0.00001 -0.00014 -0.00014 -0.00520 D27 -3.13474 -0.00000 -0.00006 -0.00007 -0.00013 -3.13487 D28 -0.00268 -0.00000 0.00011 -0.00002 0.00009 -0.00259 D29 -3.13771 -0.00000 0.00000 0.00004 0.00004 -3.13767 D30 1.20815 -0.00000 0.00010 -0.00000 0.00009 1.20824 D31 -1.29150 -0.00000 0.00016 -0.00006 0.00010 -1.29139 D32 -2.59572 0.00000 0.00007 -0.00004 0.00003 -2.59570 D33 -2.96594 -0.00000 0.00012 -0.00001 0.00010 -2.96584 D34 0.81760 -0.00000 0.00019 -0.00007 0.00011 0.81771 D35 -0.48663 -0.00000 0.00009 -0.00005 0.00004 -0.48659 D36 -0.86368 0.00000 0.00012 -0.00002 0.00010 -0.86359 D37 2.91985 -0.00000 0.00019 -0.00008 0.00011 2.91996 D38 1.61563 0.00000 0.00009 -0.00006 0.00003 1.61566 D39 -0.04049 0.00000 0.00008 -0.00003 0.00005 -0.04045 D40 -2.56070 0.00000 -0.00022 0.00003 -0.00019 -2.56089 D41 2.45032 -0.00000 -0.00000 0.00003 0.00002 2.45035 D42 -0.06989 0.00000 -0.00030 0.00009 -0.00021 -0.07010 D43 0.07489 0.00000 -0.00017 0.00003 -0.00015 0.07475 D44 2.66972 0.00000 0.00002 -0.00000 0.00002 2.66974 D45 -2.39657 0.00000 -0.00015 0.00006 -0.00009 -2.39666 D46 0.19825 0.00000 0.00004 0.00004 0.00008 0.19833 D47 -2.86963 0.00000 -0.00027 0.00002 -0.00025 -2.86988 D48 0.28671 0.00000 -0.00026 0.00001 -0.00024 0.28647 D49 -0.28061 -0.00000 0.00000 -0.00003 -0.00003 -0.28064 D50 2.87573 -0.00000 0.00001 -0.00003 -0.00002 2.87571 D51 2.29985 -0.00000 -0.00028 0.00002 -0.00026 2.29959 D52 -0.82699 -0.00000 -0.00028 0.00002 -0.00026 -0.82725 D53 0.06127 -0.00000 0.00019 -0.00001 0.00019 0.06146 D54 3.06619 -0.00000 0.00028 -0.00003 0.00024 3.06643 D55 -2.48510 0.00000 -0.00012 0.00006 -0.00006 -2.48516 D56 0.51981 -0.00000 -0.00004 0.00003 -0.00000 0.51980 D57 1.22830 0.00000 0.00014 0.00002 0.00016 1.22846 D58 -2.04997 -0.00000 0.00022 -0.00001 0.00021 -2.04976 D59 -0.20676 -0.00000 0.00014 -0.00004 0.00010 -0.20666 D60 -2.55890 -0.00000 0.00019 -0.00004 0.00015 -2.55876 D61 2.32182 -0.00000 -0.00013 0.00000 -0.00012 2.32169 D62 -0.03032 -0.00000 -0.00008 0.00000 -0.00008 -0.03040 D63 3.13379 0.00000 0.00006 -0.00003 0.00003 3.13382 D64 -0.21018 -0.00000 0.00001 0.00001 0.00002 -0.21016 D65 -0.02266 -0.00000 0.00005 -0.00003 0.00002 -0.02263 D66 2.91656 -0.00000 0.00001 0.00001 0.00002 2.91658 D67 -2.83386 -0.00000 0.00001 0.00003 0.00003 -2.83382 D68 0.50763 0.00000 0.00001 0.00004 0.00005 0.50768 D69 0.50598 0.00000 0.00005 -0.00001 0.00004 0.50603 D70 -2.43571 0.00000 0.00006 0.00000 0.00006 -2.43566 D71 -0.27017 0.00000 -0.00011 0.00002 -0.00009 -0.27026 D72 2.65650 0.00000 -0.00012 0.00002 -0.00010 2.65640 D73 2.74731 -0.00000 0.00019 -0.00006 0.00013 2.74744 D74 -0.25205 0.00000 0.00010 -0.00003 0.00007 -0.25198 D75 -0.11786 0.00000 0.00038 0.00014 0.00052 -0.11734 D76 3.01037 0.00000 0.00044 0.00006 0.00051 3.01088 D77 1.20206 0.00000 0.00028 0.00016 0.00044 1.20251 D78 -1.95288 0.00000 0.00034 0.00009 0.00043 -1.95246 D79 -2.73463 0.00000 0.00020 0.00016 0.00037 -2.73427 D80 0.39360 0.00000 0.00026 0.00009 0.00035 0.39395 D81 0.00912 0.00000 -0.00016 0.00017 0.00001 0.00913 D82 -3.13960 0.00000 -0.00005 0.00011 0.00006 -3.13954 D83 -3.12897 -0.00000 -0.00039 0.00004 -0.00036 -3.12933 D84 0.00549 -0.00000 -0.00028 -0.00003 -0.00030 0.00519 D85 -3.03192 -0.00000 -0.00304 -0.00007 -0.00311 -3.03503 D86 0.11073 -0.00000 -0.00301 -0.00006 -0.00307 0.10766 D87 0.11711 -0.00000 -0.00317 0.00000 -0.00317 0.11394 D88 -3.02343 -0.00000 -0.00313 0.00001 -0.00312 -3.02655 D89 -3.13406 -0.00000 -0.00013 -0.00000 -0.00013 -3.13419 D90 0.01523 -0.00000 -0.00035 -0.00000 -0.00036 0.01487 D91 0.00648 -0.00000 -0.00016 -0.00001 -0.00017 0.00631 D92 -3.12742 -0.00000 -0.00039 -0.00001 -0.00040 -3.12782 D93 3.13547 0.00000 0.00010 -0.00000 0.00010 3.13557 D94 -0.00483 0.00000 0.00008 -0.00000 0.00008 -0.00475 D95 -0.00509 0.00000 0.00013 0.00001 0.00014 -0.00495 D96 3.13780 0.00000 0.00011 0.00001 0.00012 3.13792 D97 -0.00333 0.00000 0.00008 0.00001 0.00009 -0.00323 D98 -3.14117 0.00000 -0.00003 0.00000 -0.00003 -3.14120 D99 3.13068 0.00000 0.00031 0.00001 0.00032 3.13100 D100 -0.00716 0.00000 0.00019 0.00000 0.00020 -0.00696 D101 -0.00129 0.00000 0.00002 0.00000 0.00002 -0.00127 D102 -3.14081 0.00000 -0.00004 -0.00001 -0.00004 -3.14085 D103 3.13657 0.00000 0.00014 0.00000 0.00014 3.13671 D104 -0.00295 0.00000 0.00008 -0.00000 0.00008 -0.00287 D105 0.00267 -0.00000 -0.00005 -0.00001 -0.00006 0.00261 D106 -3.14021 -0.00000 -0.00004 -0.00000 -0.00004 -3.14025 D107 -3.14101 -0.00000 0.00001 0.00000 0.00001 -3.14100 D108 -0.00070 -0.00000 0.00002 0.00000 0.00002 -0.00068 D109 0.00056 -0.00000 -0.00003 0.00000 -0.00002 0.00054 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D111 -3.13974 -0.00000 -0.00004 -0.00000 -0.00004 -3.13978 D112 0.00055 -0.00000 -0.00002 0.00000 -0.00002 0.00053 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010382 0.000006 NO RMS Displacement 0.001788 0.000004 NO Predicted change in Energy=-1.777383D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632409 5.305799 7.292132 2 9 0 -1.109505 7.931086 3.833559 3 9 0 3.894837 9.619167 3.887163 4 8 0 3.109582 5.624464 4.903202 5 1 0 3.252804 5.387183 3.965398 6 7 0 5.260915 7.453911 0.953352 7 7 0 4.349399 6.050885 2.459184 8 7 0 4.952036 7.084895 3.084635 9 7 0 2.052501 7.542672 8.479549 10 7 0 -0.384483 9.408697 15.451153 11 6 0 4.557968 6.318076 1.182595 12 6 0 5.486991 7.910583 2.173459 13 6 0 4.938320 7.169203 4.537047 14 6 0 3.537118 6.925889 5.063564 15 6 0 2.419545 8.006871 4.925853 16 6 0 1.063281 7.513963 4.590762 17 6 0 0.119761 8.367034 4.148669 18 6 0 0.351275 9.797758 4.251263 19 6 0 1.639881 10.183837 4.200526 20 6 0 2.662985 9.345663 4.365147 21 6 0 3.072289 7.577529 6.296222 22 6 0 2.290319 6.919101 7.363368 23 6 0 0.996830 5.527145 8.868518 24 6 0 1.319067 6.766527 9.350251 25 6 0 0.952231 7.318351 10.668217 26 6 0 0.318468 6.528097 11.636583 27 6 0 -0.028807 7.060881 12.867693 28 6 0 0.260748 8.402086 13.146895 29 6 0 0.897933 9.201001 12.191349 30 6 0 1.239432 8.657509 10.961985 31 6 0 -0.096712 8.959573 14.423280 32 1 0 4.189969 5.671782 0.398993 33 1 0 6.015959 8.813338 2.442565 34 1 0 0.831490 6.463640 4.717067 35 1 0 -0.479593 10.435419 4.548049 36 1 0 3.700656 8.370125 6.690220 37 1 0 0.426956 4.741521 9.342573 38 1 0 0.098173 5.485467 11.435267 39 1 0 -0.518621 6.445896 13.614050 40 1 0 1.120280 10.238417 12.414641 41 1 0 1.732505 9.266689 10.213969 42 1 0 5.326949 8.142943 4.824103 43 1 0 5.580859 6.385323 4.946929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135362 0.000000 3 F 5.942856 5.281660 0.000000 4 O 2.826760 4.925986 4.196024 0.000000 5 H 3.701278 5.051590 4.281124 0.977901 0.000000 6 N 7.613184 7.007534 3.893809 4.855556 4.168489 7 N 5.594155 5.934955 3.870192 2.773482 1.977802 8 N 5.646958 6.165971 2.860813 2.972319 2.558390 9 N 2.567107 5.633327 5.366195 4.193710 5.144358 10 N 9.352607 11.733605 12.332184 11.738321 12.701378 11 C 6.849091 6.461398 4.318753 4.052386 3.211543 12 C 6.916901 6.802213 2.896721 4.281344 3.817091 13 C 4.689543 6.136085 2.741082 2.421687 2.518599 14 C 3.349496 4.910645 2.960681 1.379207 1.911654 15 C 3.676227 3.695002 2.419683 2.480429 2.911969 16 C 3.535150 2.338450 3.597867 2.802708 3.115812 17 C 4.641187 1.341805 3.985903 4.126747 4.327709 18 C 5.573677 2.406827 3.566693 5.044766 5.287132 19 C 5.775235 3.573328 2.345608 4.841659 5.066034 20 C 5.094097 4.063901 1.349346 3.786328 4.022096 21 C 2.868074 4.865913 3.263194 2.399242 3.203583 22 C 1.743750 5.004244 4.684959 2.898223 3.849591 23 C 1.714044 5.963757 7.068027 4.494099 5.399036 24 C 2.543180 6.139059 6.679632 4.928134 5.885454 25 C 3.988854 7.165106 7.741795 6.384263 7.345054 26 C 4.700501 8.055723 9.077371 7.344746 8.292111 27 C 6.076745 9.140062 10.128659 8.680201 9.634370 28 C 6.763631 9.425373 10.021504 9.153661 10.116418 29 C 6.301934 8.688794 8.838315 8.414279 9.367865 30 C 4.985600 7.540534 7.617682 7.028917 7.981286 31 C 8.197145 10.687643 11.286155 10.584666 11.547663 32 H 7.361414 6.707094 5.276010 4.632210 3.698449 33 H 7.418668 7.313376 2.689866 4.966959 4.657530 34 H 2.934795 2.588715 4.475510 2.434864 2.754365 35 H 6.188985 2.679360 4.498742 6.012787 6.305154 36 H 3.745669 5.611676 3.074889 3.328883 4.064871 37 H 2.444553 6.548532 8.098095 5.261568 6.108708 38 H 4.421734 8.076231 9.406170 7.194150 8.109273 39 H 6.774466 9.910244 11.142737 9.471931 10.413501 40 H 7.129733 9.161369 8.988856 9.037013 9.973557 41 H 4.922987 7.111293 6.695402 6.585317 7.510427 42 H 5.271639 6.515673 2.260097 3.356443 3.554387 43 H 4.717584 6.956288 3.797831 2.586122 2.716528 6 7 8 9 10 6 N 0.000000 7 N 2.250971 0.000000 8 N 2.184936 1.350384 0.000000 9 N 8.182019 6.614073 6.141821 0.000000 10 N 15.680496 14.229399 13.667818 7.617362 0.000000 11 C 1.355289 1.320822 2.088314 7.811693 15.413355 12 C 1.322240 2.198688 1.340962 7.190122 14.595058 13 C 3.609432 2.432073 1.454922 4.900076 12.347683 14 C 4.488221 2.865001 2.437917 3.775376 11.377403 15 C 4.915273 3.692516 3.263991 3.602632 10.982242 16 C 5.554682 4.181243 4.192247 4.012735 11.119088 17 C 6.121708 5.109671 5.111451 4.813687 11.361579 18 C 6.361949 5.765032 5.466960 5.085075 11.230773 19 C 5.577502 5.239757 4.671084 5.045399 11.457552 20 C 4.687037 4.163202 3.462736 4.533406 11.497416 21 C 5.775086 4.322558 3.753722 2.410000 9.955663 22 C 7.085108 5.389307 5.041803 1.300484 8.874961 23 C 9.194819 7.252144 7.177990 2.308265 7.765665 24 C 9.301536 7.561869 7.249674 1.377842 6.863246 25 C 10.628346 8.974154 8.576926 2.459915 5.388212 26 C 11.807470 10.034979 9.742474 3.742071 4.831453 27 C 13.041746 11.336924 10.978050 4.880550 3.508990 28 C 13.212993 11.682139 11.179993 5.072779 2.595996 29 C 12.181154 10.795873 10.190480 4.226173 3.509138 30 C 10.853281 9.421465 8.849248 2.840146 4.832599 31 C 14.574297 13.090759 12.552655 6.477242 1.158036 32 H 2.151796 2.100839 3.128947 8.565301 16.169653 33 H 2.153111 3.226274 2.128779 7.332719 14.510117 34 H 5.896269 4.200486 4.475454 4.100177 11.196989 35 H 7.400316 6.848844 6.547533 5.498743 10.951753 36 H 6.015440 4.868410 4.027160 2.569589 9.722187 37 H 10.055012 8.030009 8.070288 3.351665 7.730182 38 H 11.849018 9.948000 9.790364 4.097287 5.634894 39 H 13.953938 12.177220 11.882970 5.846082 3.488715 40 H 12.500379 11.272700 10.567690 4.860147 3.489004 41 H 10.074466 8.793533 8.121146 2.466343 5.650655 42 H 3.932154 3.305322 2.070211 4.944150 12.130819 43 H 4.146432 2.795929 2.086374 5.125248 12.452502 11 12 13 14 15 11 C 0.000000 12 C 2.093077 0.000000 13 C 3.481585 2.537171 0.000000 14 C 4.058755 3.622753 1.516505 0.000000 15 C 4.629996 4.122399 2.682739 1.560915 0.000000 16 C 5.025792 5.056666 3.890716 2.586357 1.481450 17 C 5.717823 5.737330 4.980376 3.819982 2.454126 18 C 6.262681 5.852716 5.294522 4.365439 2.817816 19 C 5.706773 4.906826 4.481179 3.867631 2.423460 20 C 4.783919 3.852008 3.153360 2.665933 1.471740 21 C 5.471987 4.789455 2.596824 1.469743 1.577441 22 C 6.611007 6.175508 3.881050 2.616037 2.672344 23 C 8.507684 8.406316 6.082215 4.784059 4.870090 24 C 8.797852 8.377756 6.035567 4.829165 4.724913 25 C 10.197005 9.647575 7.314533 6.184480 5.966726 26 C 11.282878 10.870861 8.494555 7.329565 7.185764 27 C 12.575046 12.062863 9.699677 8.581286 8.364338 28 C 12.882301 12.164353 9.875685 8.846129 8.508944 29 C 11.954069 11.094267 8.890515 7.933898 7.518556 30 C 10.588772 9.789681 7.561524 6.562715 6.184730 31 C 14.281432 13.503193 11.238085 10.244260 9.871186 32 H 1.080348 3.137391 4.463832 4.874139 5.392541 33 H 3.152712 1.080367 2.872516 4.071456 4.444244 34 H 5.138124 5.498843 4.170884 2.766614 2.224201 35 H 7.325014 6.900261 6.326300 5.358780 3.800734 36 H 5.939683 4.878864 2.758656 2.181415 2.210473 37 H 9.280950 9.329690 7.024181 5.723154 5.842974 38 H 11.211615 10.986430 8.593453 7.382395 7.356543 39 H 13.428669 13.003838 10.615712 9.475770 9.303452 40 H 12.383281 11.374041 9.276529 8.417380 7.921480 41 H 9.911775 8.976915 6.848660 5.938236 5.479356 42 H 4.145124 2.665618 1.087016 2.177627 2.912365 43 H 3.901415 3.166602 1.093310 2.117237 3.552994 16 17 18 19 20 16 C 0.000000 17 C 1.346629 0.000000 18 C 2.416182 1.452960 0.000000 19 C 2.759164 2.369436 1.346156 0.000000 20 C 2.442352 2.733599 2.358254 1.332808 0.000000 21 C 2.636047 3.735334 4.063889 3.638210 2.650071 22 C 3.089793 4.140304 4.661733 4.591856 3.875101 23 C 4.717102 5.577742 6.322494 6.624836 6.134942 24 C 4.824605 5.572828 6.010379 6.188748 5.771423 25 C 6.081616 6.655618 6.905499 7.107384 6.838521 26 C 7.153340 7.712979 8.076801 8.390800 8.143048 27 C 8.360952 8.817567 9.048637 9.362540 9.206479 28 C 8.639458 8.999399 9.004908 9.225734 9.153151 29 C 7.787320 8.123162 7.981223 8.085154 8.024075 30 C 6.475431 6.910812 6.864604 6.943152 6.783681 31 C 10.005687 10.293959 10.216319 10.441229 10.437003 32 H 5.544433 6.155570 6.826363 6.427538 5.617781 33 H 5.552670 6.154277 6.027364 4.911085 3.901554 34 H 1.082986 2.110106 3.400577 3.841898 3.432824 35 H 3.304118 2.190193 1.088594 2.162461 3.331189 36 H 3.478000 4.391162 4.382351 3.706066 2.726610 37 H 5.538145 6.341558 7.175842 7.584896 7.139519 38 H 7.203713 7.835714 8.382711 8.763163 8.453755 39 H 9.222955 9.679449 9.982659 10.355953 10.201640 40 H 8.284865 8.534015 8.211352 8.230714 8.244471 41 H 5.927931 6.340205 6.143590 6.083687 5.922901 42 H 4.316124 5.255591 5.274836 4.260114 2.958696 43 H 4.670031 5.864127 6.283089 5.524232 4.197151 21 22 23 24 25 21 C 0.000000 22 C 1.477771 0.000000 23 C 3.889514 2.424074 0.000000 24 C 3.613670 2.216826 1.368201 0.000000 25 C 4.865816 3.587744 2.539552 1.475165 0.000000 26 C 6.099533 4.722442 3.020640 2.507063 1.401389 27 C 7.284775 5.974616 4.404279 3.778333 2.422069 28 C 7.450932 6.306155 5.206881 4.267270 2.792217 29 C 6.489685 5.518624 4.954614 3.765083 2.422241 30 C 5.127872 4.132369 3.773677 2.485928 1.400760 31 C 8.831856 7.726823 6.620632 5.705217 4.230176 32 H 6.297491 7.325776 9.052619 9.463909 10.892708 33 H 5.004307 6.456224 8.791109 8.600370 9.774338 34 H 2.958996 3.055901 4.258979 4.668604 6.013426 35 H 4.882572 5.287998 6.703539 6.305322 7.015889 36 H 1.085490 2.132522 4.487560 3.913982 4.948184 37 H 4.931632 3.482992 1.080134 2.212820 2.945046 38 H 6.295386 4.841609 2.719839 2.734774 2.162694 39 H 8.229571 6.869140 5.065645 4.654017 3.406246 40 H 6.951670 6.156477 5.897993 4.635086 3.406615 41 H 4.471804 3.734736 4.041738 2.677265 2.147368 42 H 2.751421 4.143281 6.476853 6.200295 7.346548 43 H 3.087858 4.117250 6.093328 6.139824 7.418077 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407531 1.400224 0.000000 29 C 2.790691 2.428250 1.399048 0.000000 30 C 2.416124 2.790945 2.407674 1.386846 0.000000 31 C 3.721575 2.455502 1.437959 2.455427 3.722511 32 H 11.916595 13.236168 13.616253 12.741764 11.366487 33 H 11.055031 12.177586 12.160356 11.017407 9.768317 34 H 6.938808 8.217634 8.668640 7.960053 6.631627 35 H 8.133350 8.989282 8.866944 7.863930 6.874197 36 H 6.268873 7.333769 7.315916 6.229609 4.938439 37 H 2.909657 4.244245 5.282066 5.312655 4.314809 38 H 1.084498 2.133048 3.385671 3.875108 3.404162 39 H 2.148918 1.084054 2.156926 3.409003 3.874975 40 H 3.874887 3.409162 2.155713 1.084219 2.150274 41 H 3.394586 3.874281 3.393473 2.147290 1.083397 42 H 8.608281 9.723904 9.746918 8.660946 7.392304 43 H 8.512615 9.729503 9.980498 9.074109 7.758332 31 32 33 34 35 31 C 0.000000 32 H 15.028833 0.000000 33 H 13.450787 4.168909 0.000000 34 H 10.064880 5.527403 6.129695 0.000000 35 H 9.992242 7.855680 7.018291 4.185993 0.000000 36 H 8.635257 6.862946 4.857947 3.969903 5.131161 37 H 6.624180 9.747476 9.768663 4.952237 7.498651 38 H 4.586459 11.771868 11.267814 6.828528 8.501154 39 H 2.674216 14.050188 13.157036 8.998856 9.905058 40 H 2.674161 13.215633 11.200037 8.578169 8.030048 41 H 4.599853 10.737609 8.885282 6.235772 6.193703 42 H 11.055640 5.194320 2.568246 4.800069 6.248807 43 H 11.342962 4.809100 3.515169 4.755572 7.300100 36 37 38 39 40 36 H 0.000000 37 H 5.560473 0.000000 38 H 6.619260 2.245200 0.000000 39 H 8.333328 4.695159 2.459664 0.000000 40 H 6.551171 6.335153 4.959275 4.302068 0.000000 41 H 4.134519 4.789670 4.296539 4.958325 2.482344 42 H 2.485726 7.483060 8.837973 10.691764 8.927673 43 H 3.242479 6.970401 8.542138 10.598410 9.513665 41 42 43 41 H 0.000000 42 H 6.575218 0.000000 43 H 7.131186 1.780108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276594 0.0637656 0.0618806 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2911509687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.002794 -0.001959 0.001334 Rot= 1.000000 0.000040 -0.000013 -0.000106 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 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3217 3093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2341 1824. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374031 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000015614 -0.000007384 2 9 -0.000010481 -0.000003242 -0.000003007 3 9 -0.000008166 -0.000001589 0.000002050 4 8 0.000004312 0.000015381 0.000009897 5 1 -0.000001480 -0.000006115 -0.000027125 6 7 -0.000015407 -0.000022127 0.000020830 7 7 0.000001825 0.000009564 0.000005555 8 7 -0.000005039 -0.000010572 0.000001772 9 7 -0.000010758 -0.000005762 -0.000005951 10 7 0.000000555 -0.000011367 -0.000012302 11 6 -0.000002321 0.000008123 -0.000029500 12 6 0.000012910 0.000013759 0.000021557 13 6 -0.000009965 0.000003645 0.000005826 14 6 0.000015725 -0.000012410 -0.000015061 15 6 -0.000016361 0.000008522 0.000039506 16 6 -0.000003161 -0.000012920 -0.000004648 17 6 0.000024776 0.000016680 0.000004713 18 6 0.000000525 0.000007284 -0.000004522 19 6 -0.000015701 -0.000039263 0.000014092 20 6 0.000027019 0.000036692 -0.000023261 21 6 -0.000004141 0.000007406 -0.000008479 22 6 0.000000767 -0.000013103 0.000002596 23 6 0.000006320 0.000001646 0.000016693 24 6 -0.000003604 0.000001758 -0.000007933 25 6 0.000000802 0.000000073 0.000002285 26 6 -0.000000441 0.000008478 0.000004369 27 6 0.000006295 -0.000001157 -0.000014356 28 6 -0.000002498 -0.000003154 -0.000000256 29 6 -0.000004504 -0.000015275 0.000003489 30 6 0.000001017 -0.000008488 -0.000002247 31 6 0.000001251 0.000009917 0.000021266 32 1 -0.000000405 0.000000944 -0.000005435 33 1 0.000001552 0.000006646 -0.000005103 34 1 -0.000002869 0.000000041 0.000001822 35 1 0.000003638 0.000006587 0.000001322 36 1 0.000005320 0.000001150 0.000000846 37 1 -0.000000619 -0.000006056 -0.000002342 38 1 -0.000001879 -0.000006651 -0.000004462 39 1 -0.000001639 -0.000003035 0.000002614 40 1 0.000000233 -0.000000056 0.000002742 41 1 0.000001059 -0.000000961 -0.000001720 42 1 -0.000001620 0.000005106 -0.000001822 43 1 0.000007241 -0.000001714 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039506 RMS 0.000011194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026577 RMS 0.000006024 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.29D-08 DEPred=-1.78D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.48D-03 DXMaxT set to 3.30D-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 --- 0.00021 0.00164 0.00328 0.00948 0.01224 Eigenvalues --- 0.01329 0.01449 0.01555 0.01727 0.01788 Eigenvalues --- 0.01810 0.01865 0.01873 0.02052 0.02078 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02332 0.02382 Eigenvalues --- 0.02397 0.02489 0.02517 0.02539 0.02626 Eigenvalues --- 0.02903 0.03276 0.03605 0.04743 0.05632 Eigenvalues --- 0.05829 0.06005 0.06396 0.06887 0.06984 Eigenvalues --- 0.08432 0.08941 0.09230 0.11041 0.12606 Eigenvalues --- 0.12856 0.15282 0.15816 0.15979 0.15994 Eigenvalues --- 0.16000 0.16005 0.16017 0.16064 0.16176 Eigenvalues --- 0.16534 0.17607 0.18042 0.20365 0.21191 Eigenvalues --- 0.22018 0.22419 0.22793 0.23235 0.23635 Eigenvalues --- 0.23807 0.24185 0.24287 0.24612 0.24811 Eigenvalues --- 0.24991 0.25129 0.26008 0.26459 0.27426 Eigenvalues --- 0.29655 0.30269 0.30618 0.31158 0.33133 Eigenvalues --- 0.33391 0.34354 0.34402 0.34854 0.34961 Eigenvalues --- 0.35059 0.35220 0.35271 0.35304 0.35407 Eigenvalues --- 0.35439 0.35553 0.35642 0.35820 0.35900 Eigenvalues --- 0.35963 0.36073 0.39599 0.39959 0.41912 Eigenvalues --- 0.42501 0.45253 0.45747 0.46413 0.46511 Eigenvalues --- 0.47650 0.47966 0.48285 0.49086 0.50389 Eigenvalues --- 0.51452 0.51674 0.52069 0.52701 0.54813 Eigenvalues --- 0.55616 0.56354 0.58371 0.59830 0.62231 Eigenvalues --- 0.64352 0.88966 1.31678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.58101678D-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: 2.53971 -1.53971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00267336 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000501 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 3.29521 -0.00001 0.00004 -0.00002 0.00001 3.29522 R2 3.23907 0.00001 -0.00004 0.00001 -0.00003 3.23905 R3 2.53564 0.00001 -0.00000 0.00001 0.00001 2.53565 R4 2.54989 -0.00001 -0.00001 0.00000 -0.00001 2.54988 R5 1.84796 0.00003 -0.00005 0.00003 -0.00002 1.84794 R6 2.60632 -0.00001 0.00004 -0.00002 0.00002 2.60635 R7 2.56112 -0.00002 0.00004 -0.00002 0.00002 2.56115 R8 2.49867 0.00001 0.00001 -0.00000 0.00001 2.49868 R9 2.55186 0.00001 -0.00002 0.00000 -0.00002 2.55184 R10 2.49599 0.00001 -0.00002 0.00001 -0.00001 2.49598 R11 2.53405 -0.00001 -0.00001 -0.00000 -0.00001 2.53404 R12 2.74940 -0.00001 0.00001 -0.00002 -0.00000 2.74940 R13 2.45756 -0.00001 -0.00001 -0.00000 -0.00001 2.45755 R14 2.60374 -0.00000 0.00001 -0.00000 0.00000 2.60375 R15 2.18837 -0.00001 0.00001 -0.00000 0.00000 2.18837 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 2.86578 -0.00002 0.00001 -0.00002 -0.00001 2.86577 R19 2.05416 0.00000 -0.00000 0.00000 0.00000 2.05416 R20 2.06606 0.00001 -0.00000 0.00001 0.00001 2.06606 R21 2.94970 0.00001 -0.00011 0.00005 -0.00006 2.94964 R22 2.77741 0.00001 -0.00000 -0.00000 -0.00001 2.77741 R23 2.79954 0.00001 -0.00001 -0.00001 -0.00002 2.79951 R24 2.78119 0.00002 -0.00001 -0.00001 -0.00001 2.78117 R25 2.98093 -0.00001 0.00012 -0.00003 0.00009 2.98102 R26 2.54476 -0.00000 -0.00001 0.00000 -0.00001 2.54475 R27 2.04655 0.00000 0.00000 0.00000 0.00001 2.04655 R28 2.74570 -0.00001 0.00001 -0.00002 -0.00001 2.74569 R29 2.54387 -0.00002 0.00002 0.00000 0.00003 2.54389 R30 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R31 2.51864 -0.00001 0.00002 0.00000 0.00002 2.51867 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 2.58552 -0.00000 0.00001 -0.00000 0.00001 2.58553 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R36 2.78766 -0.00000 0.00002 -0.00000 0.00002 2.78768 R37 2.64824 -0.00000 0.00001 -0.00000 0.00001 2.64825 R38 2.64705 -0.00001 -0.00001 -0.00001 -0.00002 2.64704 R39 2.61854 -0.00000 0.00001 -0.00001 0.00001 2.61855 R40 2.04940 0.00001 -0.00001 0.00001 -0.00001 2.04940 R41 2.64604 -0.00000 -0.00001 0.00000 -0.00001 2.64603 R42 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04856 R43 2.64382 -0.00001 -0.00001 -0.00000 -0.00002 2.64380 R44 2.71735 0.00001 0.00001 0.00001 0.00001 2.71736 R45 2.62076 0.00000 0.00002 0.00000 0.00002 2.62078 R46 2.04888 0.00000 -0.00001 0.00000 -0.00001 2.04887 R47 2.04732 0.00000 -0.00001 0.00000 -0.00001 2.04732 A1 1.55365 0.00000 -0.00003 0.00001 -0.00002 1.55363 A2 1.87032 0.00001 -0.00001 0.00002 0.00002 1.87034 A3 1.79472 0.00002 -0.00009 0.00003 -0.00005 1.79466 A4 1.79496 0.00001 -0.00004 0.00001 -0.00003 1.79492 A5 1.91219 0.00000 0.00001 0.00001 0.00002 1.91221 A6 2.09732 0.00000 -0.00001 -0.00001 -0.00002 2.09730 A7 2.27366 -0.00001 0.00000 -0.00000 -0.00000 2.27366 A8 1.94939 0.00001 0.00002 0.00000 0.00003 1.94942 A9 1.99865 -0.00002 0.00007 -0.00002 0.00005 1.99870 A10 2.15958 0.00001 -0.00006 0.00001 -0.00004 2.15953 A11 2.12496 0.00001 -0.00002 0.00001 -0.00000 2.12495 A12 1.92425 -0.00001 0.00004 -0.00002 0.00002 1.92426 A13 2.21700 0.00000 -0.00000 -0.00000 -0.00001 2.21699 A14 2.14193 0.00001 -0.00004 0.00003 -0.00001 2.14192 A15 1.92411 -0.00002 0.00004 -0.00005 -0.00002 1.92409 A16 1.88826 0.00001 -0.00000 0.00000 0.00000 1.88826 A17 1.90410 0.00000 -0.00003 0.00001 -0.00001 1.90408 A18 1.96316 0.00001 -0.00001 0.00001 0.00000 1.96316 A19 1.87320 0.00001 0.00001 0.00001 0.00002 1.87323 A20 1.91044 -0.00000 -0.00001 0.00001 0.00000 1.91044 A21 1.97953 -0.00001 -0.00003 0.00000 -0.00003 1.97949 A22 2.00565 -0.00000 0.00002 -0.00002 0.00000 2.00565 A23 2.00187 0.00001 -0.00007 0.00005 -0.00002 2.00185 A24 2.11740 0.00001 0.00000 -0.00002 -0.00002 2.11738 A25 2.10862 0.00000 0.00005 0.00001 0.00006 2.10868 A26 2.03198 -0.00000 0.00012 -0.00004 0.00008 2.03206 A27 2.14737 -0.00000 0.00008 -0.00006 0.00001 2.14738 A28 1.94757 0.00000 0.00001 0.00002 0.00002 1.94759 A29 2.07690 -0.00000 -0.00005 0.00001 -0.00004 2.07685 A30 2.10611 0.00000 -0.00014 0.00006 -0.00008 2.10603 A31 2.10010 -0.00001 -0.00000 -0.00002 -0.00002 2.10008 A32 2.08547 0.00000 -0.00003 0.00002 -0.00001 2.08545 A33 2.09753 0.00000 0.00003 -0.00000 0.00003 2.09756 A34 2.10967 -0.00000 -0.00000 -0.00001 -0.00002 2.10965 A35 2.07428 -0.00000 0.00003 -0.00001 0.00002 2.07430 A36 2.08170 0.00000 -0.00003 0.00002 -0.00001 2.08170 A37 2.01781 -0.00001 0.00005 0.00001 0.00006 2.01788 A38 2.06512 0.00001 -0.00002 0.00001 -0.00001 2.06511 A39 2.18083 -0.00000 -0.00004 -0.00001 -0.00005 2.18078 A40 2.15291 0.00002 -0.00009 -0.00000 -0.00009 2.15282 A41 2.06048 0.00001 -0.00002 -0.00001 -0.00003 2.06045 A42 2.12889 0.00001 -0.00001 0.00000 -0.00001 2.12887 A43 2.08536 -0.00002 0.00004 0.00000 0.00005 2.08540 A44 2.18395 -0.00000 0.00002 -0.00000 0.00002 2.18397 A45 2.03206 -0.00000 0.00003 -0.00001 0.00002 2.03208 A46 2.12898 -0.00001 -0.00009 -0.00001 -0.00010 2.12888 A47 1.93491 0.00000 -0.00005 0.00000 -0.00005 1.93486 A48 1.94931 0.00000 0.00006 0.00000 0.00006 1.94937 A49 1.99291 -0.00000 0.00000 0.00000 0.00000 1.99291 A50 2.19244 0.00000 -0.00000 0.00000 -0.00000 2.19244 A51 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93206 -0.00001 0.00006 -0.00001 0.00005 1.93212 A53 2.10058 -0.00000 -0.00010 -0.00001 -0.00010 2.10048 A54 2.25053 0.00001 0.00004 0.00001 0.00005 2.25059 A55 1.99669 -0.00000 -0.00005 0.00000 -0.00005 1.99664 A56 2.07858 -0.00000 -0.00002 -0.00000 -0.00002 2.07856 A57 2.20789 0.00000 0.00007 -0.00000 0.00007 2.20796 A58 2.11634 0.00000 0.00004 0.00000 0.00005 2.11639 A59 2.08749 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07935 -0.00000 -0.00005 -0.00000 -0.00005 2.07930 A61 2.10650 0.00000 0.00002 0.00000 0.00003 2.10653 A62 2.10102 -0.00000 0.00006 -0.00001 0.00005 2.10107 A63 2.07564 0.00000 -0.00008 0.00001 -0.00007 2.07556 A64 2.08704 0.00000 0.00000 0.00001 0.00001 2.08705 A65 2.10227 0.00000 -0.00001 0.00001 -0.00001 2.10226 A66 2.09387 -0.00000 0.00001 -0.00001 -0.00000 2.09387 A67 2.10014 -0.00001 -0.00001 -0.00001 -0.00002 2.10012 A68 2.09086 0.00001 -0.00000 0.00001 0.00001 2.09087 A69 2.09218 0.00000 0.00001 0.00000 0.00002 2.09220 A70 2.08725 0.00000 -0.00001 0.00001 0.00000 2.08726 A71 2.09339 -0.00000 0.00001 -0.00001 -0.00000 2.09339 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 2.10607 -0.00000 0.00003 -0.00000 0.00003 2.10610 A74 2.07839 -0.00000 -0.00001 -0.00000 -0.00002 2.07837 A75 2.09873 0.00000 -0.00002 0.00001 -0.00001 2.09871 A76 3.14176 -0.00001 0.00009 -0.00002 0.00007 3.14183 A77 3.14163 -0.00000 0.00008 -0.00007 0.00001 3.14164 D1 0.00875 -0.00001 0.00019 -0.00042 -0.00022 0.00853 D2 3.13768 -0.00000 0.00017 -0.00024 -0.00007 3.13761 D3 -0.00968 0.00001 -0.00011 0.00042 0.00031 -0.00937 D4 3.12909 0.00000 0.00040 0.00017 0.00057 3.12965 D5 -0.89766 -0.00000 0.00005 0.00004 0.00009 -0.89757 D6 1.64471 0.00000 0.00003 -0.00003 0.00000 1.64471 D7 2.86430 -0.00001 0.00010 -0.00004 0.00006 2.86436 D8 -0.00673 -0.00000 0.00011 -0.00019 -0.00008 -0.00681 D9 3.13456 0.00000 0.00001 -0.00003 -0.00002 3.13454 D10 0.00551 0.00000 -0.00013 0.00022 0.00008 0.00560 D11 -3.13142 0.00000 -0.00001 0.00006 0.00005 -3.13138 D12 -0.00128 -0.00000 -0.00005 0.00006 0.00001 -0.00128 D13 3.13387 -0.00000 0.00007 -0.00008 -0.00001 3.13386 D14 0.00506 0.00000 -0.00004 0.00008 0.00005 0.00511 D15 -3.13623 -0.00000 0.00006 -0.00007 -0.00001 -3.13625 D16 -0.00284 0.00000 0.00012 -0.00018 -0.00006 -0.00291 D17 3.13433 -0.00000 0.00001 -0.00003 -0.00003 3.13430 D18 -3.13714 0.00000 -0.00001 -0.00003 -0.00004 -3.13718 D19 0.00003 0.00000 -0.00012 0.00012 -0.00000 0.00003 D20 -0.82861 0.00000 -0.00033 0.00012 -0.00021 -0.82881 D21 -2.98196 0.00000 -0.00034 0.00014 -0.00020 -2.98216 D22 1.22424 0.00000 -0.00031 0.00011 -0.00020 1.22404 D23 2.30504 0.00000 -0.00019 -0.00004 -0.00023 2.30481 D24 0.15169 0.00000 -0.00020 -0.00003 -0.00022 0.15146 D25 -1.92530 0.00000 -0.00017 -0.00005 -0.00022 -1.92553 D26 -0.00520 0.00000 -0.00022 0.00029 0.00007 -0.00513 D27 -3.13487 0.00000 -0.00020 0.00013 -0.00008 -3.13495 D28 -0.00259 0.00000 0.00014 0.00005 0.00019 -0.00240 D29 -3.13767 -0.00000 0.00006 -0.00009 -0.00003 -3.13770 D30 1.20824 -0.00000 0.00014 -0.00011 0.00004 1.20828 D31 -1.29139 -0.00000 0.00016 -0.00004 0.00011 -1.29128 D32 -2.59570 0.00000 0.00004 -0.00001 0.00003 -2.59566 D33 -2.96584 -0.00001 0.00016 -0.00013 0.00003 -2.96581 D34 0.81771 -0.00000 0.00018 -0.00007 0.00011 0.81782 D35 -0.48659 -0.00000 0.00006 -0.00003 0.00003 -0.48656 D36 -0.86359 -0.00000 0.00015 -0.00010 0.00005 -0.86354 D37 2.91996 0.00000 0.00016 -0.00004 0.00013 2.92009 D38 1.61566 0.00000 0.00005 -0.00000 0.00005 1.61571 D39 -0.04045 0.00001 0.00007 0.00002 0.00009 -0.04035 D40 -2.56089 0.00001 -0.00029 0.00016 -0.00013 -2.56102 D41 2.45035 0.00000 0.00004 -0.00004 0.00000 2.45035 D42 -0.07010 0.00001 -0.00032 0.00010 -0.00022 -0.07032 D43 0.07475 0.00000 -0.00023 0.00005 -0.00018 0.07457 D44 2.66974 0.00000 0.00003 0.00003 0.00006 2.66980 D45 -2.39666 0.00000 -0.00013 -0.00004 -0.00017 -2.39683 D46 0.19833 0.00000 0.00013 -0.00006 0.00007 0.19840 D47 -2.86988 0.00000 -0.00038 0.00019 -0.00019 -2.87008 D48 0.28647 0.00000 -0.00037 0.00021 -0.00017 0.28630 D49 -0.28064 -0.00000 -0.00004 0.00004 -0.00000 -0.28064 D50 2.87571 -0.00000 -0.00003 0.00006 0.00002 2.87573 D51 2.29959 -0.00000 -0.00041 0.00020 -0.00020 2.29938 D52 -0.82725 0.00000 -0.00040 0.00022 -0.00018 -0.82743 D53 0.06146 -0.00000 0.00029 -0.00013 0.00016 0.06162 D54 3.06643 -0.00001 0.00037 -0.00018 0.00019 3.06662 D55 -2.48516 0.00000 -0.00009 0.00002 -0.00007 -2.48523 D56 0.51980 0.00000 -0.00001 -0.00003 -0.00004 0.51976 D57 1.22846 0.00000 0.00025 -0.00013 0.00012 1.22858 D58 -2.04976 -0.00000 0.00033 -0.00018 0.00015 -2.04961 D59 -0.20666 -0.00000 0.00016 -0.00007 0.00009 -0.20657 D60 -2.55876 -0.00000 0.00023 -0.00006 0.00017 -2.55859 D61 2.32169 0.00000 -0.00019 0.00010 -0.00009 2.32160 D62 -0.03040 0.00000 -0.00012 0.00011 -0.00001 -0.03041 D63 3.13382 -0.00000 0.00004 0.00000 0.00005 3.13386 D64 -0.21016 -0.00000 0.00003 0.00000 0.00003 -0.21013 D65 -0.02263 -0.00000 0.00004 -0.00002 0.00002 -0.02261 D66 2.91658 -0.00000 0.00002 -0.00002 0.00001 2.91658 D67 -2.83382 -0.00000 0.00005 -0.00005 -0.00000 -2.83382 D68 0.50768 0.00000 0.00007 -0.00007 0.00000 0.50768 D69 0.50603 0.00000 0.00007 -0.00005 0.00002 0.50604 D70 -2.43566 0.00000 0.00009 -0.00006 0.00002 -2.43563 D71 -0.27026 0.00000 -0.00014 0.00006 -0.00007 -0.27033 D72 2.65640 0.00000 -0.00015 0.00008 -0.00007 2.65633 D73 2.74744 -0.00000 0.00019 -0.00007 0.00012 2.74756 D74 -0.25198 -0.00000 0.00011 -0.00002 0.00009 -0.25189 D75 -0.11734 0.00000 0.00081 -0.00010 0.00071 -0.11663 D76 3.01088 0.00000 0.00078 0.00008 0.00087 3.01175 D77 1.20251 0.00000 0.00068 -0.00007 0.00061 1.20311 D78 -1.95246 0.00000 0.00066 0.00011 0.00077 -1.95169 D79 -2.73427 0.00000 0.00056 -0.00008 0.00048 -2.73379 D80 0.39395 0.00000 0.00054 0.00010 0.00064 0.39459 D81 0.00913 -0.00000 0.00001 -0.00036 -0.00035 0.00878 D82 -3.13954 -0.00000 0.00010 -0.00021 -0.00012 -3.13965 D83 -3.12933 -0.00000 -0.00055 -0.00008 -0.00063 -3.12996 D84 0.00519 0.00000 -0.00047 0.00007 -0.00040 0.00479 D85 -3.03503 -0.00000 -0.00479 0.00002 -0.00477 -3.03979 D86 0.10766 -0.00000 -0.00472 0.00001 -0.00471 0.10296 D87 0.11394 -0.00000 -0.00487 -0.00014 -0.00501 0.10893 D88 -3.02655 -0.00000 -0.00481 -0.00014 -0.00495 -3.03151 D89 -3.13419 -0.00000 -0.00020 -0.00001 -0.00021 -3.13440 D90 0.01487 -0.00000 -0.00055 -0.00001 -0.00056 0.01431 D91 0.00631 -0.00000 -0.00026 -0.00000 -0.00027 0.00605 D92 -3.12782 -0.00000 -0.00062 -0.00001 -0.00062 -3.12844 D93 3.13557 0.00000 0.00015 0.00001 0.00016 3.13573 D94 -0.00475 0.00000 0.00012 0.00001 0.00013 -0.00462 D95 -0.00495 0.00000 0.00021 0.00001 0.00022 -0.00473 D96 3.13792 0.00000 0.00018 0.00001 0.00019 3.13811 D97 -0.00323 0.00000 0.00014 -0.00000 0.00014 -0.00309 D98 -3.14120 0.00000 -0.00005 0.00000 -0.00004 -3.14124 D99 3.13100 0.00000 0.00049 0.00000 0.00049 3.13149 D100 -0.00696 0.00000 0.00030 0.00000 0.00031 -0.00666 D101 -0.00127 0.00000 0.00004 0.00000 0.00004 -0.00123 D102 -3.14085 0.00000 -0.00006 0.00000 -0.00006 -3.14091 D103 3.13671 0.00000 0.00022 0.00000 0.00022 3.13694 D104 -0.00287 0.00000 0.00012 0.00000 0.00013 -0.00274 D105 0.00261 -0.00000 -0.00009 -0.00000 -0.00009 0.00252 D106 -3.14025 -0.00000 -0.00006 -0.00001 -0.00007 -3.14032 D107 -3.14100 -0.00000 0.00001 -0.00000 0.00001 -3.14099 D108 -0.00068 -0.00000 0.00003 -0.00001 0.00003 -0.00065 D109 0.00054 -0.00000 -0.00004 -0.00000 -0.00004 0.00050 D110 3.14084 0.00000 -0.00001 -0.00000 -0.00002 3.14083 D111 -3.13978 -0.00000 -0.00006 0.00000 -0.00006 -3.13984 D112 0.00053 0.00000 -0.00004 0.00000 -0.00003 0.00050 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.015558 0.000006 NO RMS Displacement 0.002673 0.000004 NO Predicted change in Energy=-2.290577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634923 5.304902 7.292949 2 9 0 -1.109865 7.929201 3.835249 3 9 0 3.893821 9.619418 3.886969 4 8 0 3.110756 5.624391 4.903379 5 1 0 3.253834 5.387099 3.965569 6 7 0 5.259644 7.454796 0.952672 7 7 0 4.349602 6.051214 2.458937 8 7 0 4.951803 7.085645 3.084094 9 7 0 2.052860 7.542643 8.479498 10 7 0 -0.385768 9.409774 15.450202 11 6 0 4.557494 6.318526 1.182269 12 6 0 5.485832 7.911667 2.172688 13 6 0 4.938597 7.169987 4.536506 14 6 0 3.537703 6.926049 5.063534 15 6 0 2.419589 8.006456 4.926052 16 6 0 1.063418 7.512971 4.591490 17 6 0 0.119358 8.365666 4.149833 18 6 0 0.350329 9.796473 4.252390 19 6 0 1.638743 10.183168 4.201108 20 6 0 2.662243 9.345379 4.365337 21 6 0 3.072932 7.577499 6.296310 22 6 0 2.291447 6.918801 7.363639 23 6 0 0.999158 5.526274 8.869241 24 6 0 1.319969 6.766242 9.350430 25 6 0 0.952454 7.318358 10.668095 26 6 0 0.314142 6.529607 11.634702 27 6 0 -0.033478 7.062637 12.865611 28 6 0 0.260155 8.402625 13.146364 29 6 0 0.901698 9.200081 12.192531 30 6 0 1.243553 8.656334 10.963365 31 6 0 -0.097713 8.960373 14.422529 32 1 0 4.189628 5.671968 0.398822 33 1 0 6.014282 8.814793 2.441572 34 1 0 0.832150 6.462538 4.717857 35 1 0 -0.480676 10.433768 4.549580 36 1 0 3.700975 8.370473 6.690070 37 1 0 0.430413 4.740081 9.343697 38 1 0 0.090196 5.488009 11.432100 39 1 0 -0.526854 6.448799 13.610565 40 1 0 1.127139 10.236578 12.416975 41 1 0 1.739973 9.264414 10.216674 42 1 0 5.326884 8.143915 4.823392 43 1 0 5.581658 6.386409 4.946154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135804 0.000000 3 F 5.942925 5.281702 0.000000 4 O 2.826695 4.926123 4.196012 0.000000 5 H 3.701228 5.051845 4.281154 0.977888 0.000000 6 N 7.613131 7.007493 3.893733 4.855532 4.168476 7 N 5.594116 5.935222 3.870283 2.773484 1.977801 8 N 5.646875 6.166007 2.860759 2.972291 2.558350 9 N 2.567110 5.632166 5.365953 4.193741 5.144342 10 N 9.352751 11.731306 12.331552 11.738411 12.701394 11 C 6.849034 6.461543 4.318767 4.052349 3.211518 12 C 6.916776 6.802032 2.896493 4.281272 3.817025 13 C 4.689433 6.136127 2.741015 2.421666 2.518548 14 C 3.349474 4.910691 2.960635 1.379220 1.911668 15 C 3.676452 3.694979 2.419648 2.480416 2.911963 16 C 3.535544 2.338440 3.597867 2.802785 3.115932 17 C 4.641593 1.341810 3.985920 4.126849 4.327904 18 C 5.573992 2.406840 3.566681 5.044801 5.287267 19 C 5.775549 3.573383 2.345607 4.841741 5.066189 20 C 5.094286 4.063908 1.349340 3.786344 4.022160 21 C 2.868075 4.865830 3.263160 2.399233 3.203581 22 C 1.743758 5.003935 4.684887 2.898215 3.849569 23 C 1.714031 5.963482 7.067951 4.494056 5.398975 24 C 2.543214 6.137897 6.679426 4.928185 5.885456 25 C 3.988907 7.163384 7.741459 6.384336 7.345064 26 C 4.700552 8.050970 9.076805 7.345147 8.292329 27 C 6.076822 9.135479 10.128022 8.680548 9.634553 28 C 6.763752 9.423266 10.021003 9.153760 10.116447 29 C 6.302059 8.689400 8.838042 8.414109 9.367725 30 C 4.985702 7.541707 7.617534 7.028696 7.981120 31 C 8.197280 10.685422 11.285597 10.584766 11.547690 32 H 7.361402 6.707366 5.276081 4.632198 3.698452 33 H 7.418489 7.313007 2.689414 4.966852 4.657438 34 H 2.935245 2.588729 4.475499 2.434945 2.754462 35 H 6.189273 2.679366 4.498716 6.012792 6.305276 36 H 3.745632 5.611497 3.074805 3.328902 4.064893 37 H 2.444471 6.548736 8.098087 5.261433 6.108568 38 H 4.421796 8.069182 9.405588 7.194900 8.109739 39 H 6.774515 9.903953 11.141970 9.472431 10.413777 40 H 7.129861 9.163744 8.988683 9.036656 9.973292 41 H 4.923103 7.115262 6.695540 6.584825 7.510104 42 H 5.271554 6.515694 2.260015 3.356430 3.554353 43 H 4.717396 6.956350 3.797764 2.586090 2.716419 6 7 8 9 10 6 N 0.000000 7 N 2.251012 0.000000 8 N 2.184948 1.350376 0.000000 9 N 8.181949 6.614117 6.141913 0.000000 10 N 15.680274 14.229428 13.667914 7.617336 0.000000 11 C 1.355301 1.320816 2.088274 7.811607 15.413162 12 C 1.322244 2.198691 1.340955 7.190085 14.594944 13 C 3.609440 2.432050 1.454919 4.900360 12.348046 14 C 4.488189 2.865038 2.437895 3.775414 11.377407 15 C 4.915078 3.692504 3.263864 3.602303 10.981669 16 C 5.554520 4.181331 4.192182 4.012042 11.117987 17 C 6.121606 5.109871 5.111436 4.812670 11.359738 18 C 6.361837 5.765209 5.466907 5.083975 11.228641 19 C 5.577389 5.239939 4.671053 5.044649 11.455955 20 C 4.686905 4.163300 3.462668 4.532937 11.496466 21 C 5.775053 4.322600 3.753719 2.409994 9.955580 22 C 7.085054 5.389325 5.041809 1.300478 8.874960 23 C 9.194727 7.252106 7.177950 2.308231 7.765863 24 C 9.301477 7.561919 7.249772 1.377843 6.863310 25 C 10.628262 8.974216 8.577064 2.459910 5.388265 26 C 11.807614 10.035361 9.743202 3.742285 4.831488 27 C 13.041820 11.337251 10.978690 4.880697 3.509027 28 C 13.212850 11.682201 11.180129 5.072771 2.596004 29 C 12.180810 10.795659 10.190084 4.225978 3.509125 30 C 10.852956 9.421226 8.848791 2.839874 4.832604 31 C 14.574123 13.090812 12.552781 6.477232 1.158037 32 H 2.151781 2.100831 3.128910 8.565192 16.169399 33 H 2.153112 3.226272 2.128767 7.332652 14.509965 34 H 5.896092 4.200521 4.475375 4.099598 11.196105 35 H 7.400223 6.849026 6.547474 5.497423 10.949024 36 H 6.015450 4.868487 4.027209 2.569754 9.722218 37 H 10.054872 8.029884 8.070147 3.351646 7.730562 38 H 11.849466 9.948739 9.791673 4.097735 5.634885 39 H 13.954133 12.177714 11.883932 5.846304 3.488774 40 H 12.499846 11.272270 10.566887 4.859833 3.488976 41 H 10.073953 8.793026 8.120135 2.465801 5.650638 42 H 3.932159 3.305318 2.070212 4.944479 12.131195 43 H 4.146449 2.795812 2.086364 5.125799 12.453350 11 12 13 14 15 11 C 0.000000 12 C 2.093045 0.000000 13 C 3.481542 2.537162 0.000000 14 C 4.058729 3.622656 1.516498 0.000000 15 C 4.629866 4.122116 2.682690 1.560885 0.000000 16 C 5.025740 5.056412 3.890716 2.586386 1.481439 17 C 5.717890 5.737095 4.980384 3.820004 2.454101 18 C 6.262747 5.852439 5.294464 4.365392 2.817769 19 C 5.706834 4.906556 4.481158 3.867642 2.423497 20 C 4.783904 3.851739 3.153318 2.665909 1.471732 21 C 5.471961 4.789364 2.596859 1.469740 1.577488 22 C 6.610949 6.175423 3.881131 2.616045 2.672311 23 C 8.507583 8.406198 6.082233 4.784035 4.870079 24 C 8.797777 8.377732 6.035837 4.829219 4.724660 25 C 10.196906 9.647563 7.314898 6.184539 5.966324 26 C 11.282906 10.871347 8.495884 7.329991 7.184704 27 C 12.575024 12.063260 9.700878 8.581632 8.363309 28 C 12.882165 12.164304 9.876075 8.846171 8.508445 29 C 11.953831 11.093761 8.890025 7.933621 7.518673 30 C 10.588550 9.789150 7.560892 6.562394 6.185026 31 C 14.281274 13.503124 11.238475 10.244291 9.870655 32 H 1.080348 3.137354 4.463793 4.874142 5.392466 33 H 3.152685 1.080368 2.872497 4.071300 4.443857 34 H 5.138026 5.498601 4.170885 2.766651 2.224184 35 H 7.325105 6.899988 6.326212 5.358695 3.800673 36 H 5.939695 4.878827 2.758751 2.181430 2.210478 37 H 9.280798 9.329501 7.024048 5.723068 5.843083 38 H 11.211849 10.987434 8.595653 7.383217 7.355087 39 H 13.428705 13.004515 10.617429 9.476293 9.302074 40 H 12.382936 11.373163 9.275396 8.416859 7.921982 41 H 9.911466 8.975918 6.847052 5.937562 5.480421 42 H 4.145091 2.665602 1.087016 2.177621 2.912352 43 H 3.901327 3.166655 1.093313 2.117249 3.552976 16 17 18 19 20 16 C 0.000000 17 C 1.346624 0.000000 18 C 2.416168 1.452954 0.000000 19 C 2.759229 2.369488 1.346170 0.000000 20 C 2.442356 2.733595 2.358217 1.332821 0.000000 21 C 2.636043 3.735260 4.063745 3.638170 2.650042 22 C 3.089645 4.140041 4.661417 4.591701 3.874995 23 C 4.717018 5.577545 6.322254 6.624741 6.134865 24 C 4.823996 5.571879 6.009369 6.188095 5.771031 25 C 6.080734 6.654220 6.903976 7.106339 6.837905 26 C 7.150892 7.709236 8.072934 8.388170 8.141610 27 C 8.358653 8.813968 9.044819 9.359896 9.205025 28 C 8.638437 8.997708 9.002984 9.224340 9.152335 29 C 7.787703 8.123625 7.981574 8.085328 8.024063 30 C 6.476151 6.911767 6.865491 6.943740 6.783910 31 C 10.004625 10.292185 10.214280 10.439729 10.436124 32 H 5.544452 6.155744 6.826547 6.427699 5.617837 33 H 5.552292 6.153860 6.026867 4.910576 3.901097 34 H 1.082989 2.110123 3.400579 3.841967 3.432824 35 H 3.304094 2.190179 1.088594 2.162446 3.331137 36 H 3.477938 4.390991 4.382076 3.705886 2.726497 37 H 5.538330 6.341754 7.175997 7.585083 7.139601 38 H 7.200110 7.830272 8.377277 8.759552 8.451855 39 H 9.219823 9.674575 9.977565 10.352449 10.199742 40 H 8.286152 8.535899 8.213256 8.231954 8.244978 41 H 5.930260 6.343556 6.147104 6.086164 5.924127 42 H 4.316134 5.255586 5.274760 4.260067 2.958656 43 H 4.670057 5.864154 6.283045 5.524224 4.197123 21 22 23 24 25 21 C 0.000000 22 C 1.477767 0.000000 23 C 3.889478 2.424042 0.000000 24 C 3.613677 2.216840 1.368204 0.000000 25 C 4.865808 3.587754 2.539610 1.475175 0.000000 26 C 6.099789 4.722625 3.020546 2.507107 1.401392 27 C 7.284956 5.974752 4.404285 3.778382 2.422093 28 C 7.450892 6.306170 5.207043 4.267326 2.792262 29 C 6.489410 5.518499 4.954857 3.765111 2.422264 30 C 5.127564 4.132206 3.773905 2.485930 1.400751 31 C 8.831804 7.726838 6.620813 5.705280 4.230229 32 H 6.297493 7.325733 9.052531 9.463808 10.892560 33 H 5.004143 6.456085 8.790948 8.600317 9.774309 34 H 2.959013 3.055796 4.258929 4.668077 6.012673 35 H 4.882363 5.287588 6.703199 6.304065 7.013977 36 H 1.085491 2.132561 4.487546 3.914110 4.948333 37 H 4.931574 3.482944 1.080130 2.212846 2.945178 38 H 6.295953 4.842008 2.719544 2.734880 2.162722 39 H 8.229869 6.869338 5.065562 4.654060 3.406261 40 H 6.951212 6.156254 5.898284 4.635096 3.406627 41 H 4.471210 3.734412 4.042038 2.677246 2.147348 42 H 2.751475 4.143385 6.476894 6.200598 7.346955 43 H 3.087932 4.117423 6.093419 6.140351 7.418806 26 27 28 29 30 26 C 0.000000 27 C 1.385676 0.000000 28 C 2.407536 1.400218 0.000000 29 C 2.790668 2.428222 1.399040 0.000000 30 C 2.416085 2.790917 2.407680 1.386857 0.000000 31 C 3.721589 2.455508 1.437967 2.455437 3.722532 32 H 11.916373 13.235914 13.616059 12.741649 11.366414 33 H 11.055647 12.178097 12.160281 11.016722 9.767596 34 H 6.936540 8.215555 8.667805 7.960511 6.632373 35 H 8.128540 8.984480 8.864483 7.864327 6.875237 36 H 6.269674 7.334432 7.316011 6.229067 4.937782 37 H 2.909404 4.244213 5.282376 5.313151 4.315271 38 H 1.084494 2.133004 3.385642 3.875084 3.404149 39 H 2.148915 1.084054 2.156919 3.408978 3.874947 40 H 3.874861 3.409136 2.155703 1.084216 2.150280 41 H 3.394550 3.874251 3.393468 2.147290 1.083394 42 H 8.609734 9.725222 9.747335 8.660368 7.391579 43 H 8.514923 9.731642 9.981331 9.073520 7.757483 31 32 33 34 35 31 C 0.000000 32 H 15.028614 0.000000 33 H 13.450688 4.168877 0.000000 34 H 10.064019 5.527361 6.129361 0.000000 35 H 9.989628 7.855907 7.017782 4.185988 0.000000 36 H 8.635330 6.862980 4.857833 3.969886 5.130798 37 H 6.624524 9.747353 9.768429 4.952439 7.498781 38 H 4.586424 11.771678 11.269068 6.825047 8.494439 39 H 2.674219 14.049869 13.157918 8.995962 9.898664 40 H 2.674174 13.215540 11.198853 8.579442 8.032426 41 H 4.599863 10.737630 8.883923 6.237920 6.197953 42 H 11.056052 5.194294 2.568202 4.800084 6.248693 43 H 11.343819 4.808991 3.515273 4.755602 7.300020 36 37 38 39 40 36 H 0.000000 37 H 5.560401 0.000000 38 H 6.620662 2.244230 0.000000 39 H 8.334304 4.694916 2.459589 0.000000 40 H 6.550147 6.335768 4.959248 4.302048 0.000000 41 H 4.132989 4.790264 4.296540 4.958295 2.482336 42 H 2.485839 7.482959 8.840348 10.693646 8.926343 43 H 3.242641 6.970231 8.545805 10.601407 9.512083 41 42 43 41 H 0.000000 42 H 6.573351 0.000000 43 H 7.128804 1.780114 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276883 0.0637684 0.0618861 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3219816053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.004025 -0.002819 0.001909 Rot= 1.000000 0.000058 -0.000017 -0.000152 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2759 1239. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374034 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021362 0.000015950 0.000001175 2 9 -0.000006780 0.000001377 -0.000003351 3 9 -0.000002854 0.000003903 -0.000000904 4 8 0.000001150 0.000021697 0.000020853 5 1 -0.000000856 -0.000007943 -0.000037222 6 7 -0.000035617 -0.000029360 0.000041548 7 7 0.000003075 0.000015781 -0.000004663 8 7 -0.000004777 -0.000003136 0.000019046 9 7 -0.000001196 -0.000007979 -0.000006028 10 7 -0.000000559 -0.000014222 -0.000012315 11 6 0.000003201 -0.000003853 -0.000056602 12 6 0.000028570 0.000019831 0.000017382 13 6 -0.000001740 0.000007079 0.000008187 14 6 0.000011835 -0.000028353 -0.000012360 15 6 -0.000016833 0.000019134 0.000050286 16 6 0.000003909 -0.000018977 -0.000004601 17 6 0.000019184 0.000013989 0.000003363 18 6 0.000001794 0.000014353 -0.000003739 19 6 -0.000017522 -0.000053836 0.000020160 20 6 0.000019434 0.000038946 -0.000029975 21 6 -0.000006561 0.000013413 -0.000022718 22 6 -0.000012189 -0.000007801 -0.000003892 23 6 -0.000014862 0.000002619 0.000015770 24 6 0.000003756 -0.000004375 -0.000006763 25 6 0.000000051 -0.000007600 0.000002471 26 6 -0.000004645 0.000007555 0.000014474 27 6 0.000007748 -0.000011750 -0.000025145 28 6 -0.000004680 0.000002209 0.000007721 29 6 -0.000002035 -0.000018960 -0.000005974 30 6 0.000002334 0.000007669 0.000004549 31 6 0.000005160 0.000013266 0.000014824 32 1 -0.000001645 -0.000000747 -0.000005151 33 1 0.000002206 0.000005419 -0.000004975 34 1 -0.000003936 0.000001259 0.000003580 35 1 0.000001032 0.000006423 -0.000001166 36 1 0.000005574 -0.000001720 0.000003178 37 1 -0.000002737 -0.000005522 -0.000002559 38 1 -0.000002182 -0.000006974 -0.000004891 39 1 -0.000002218 -0.000003812 0.000003420 40 1 0.000000497 0.000002109 0.000002893 41 1 0.000000419 -0.000001504 -0.000000141 42 1 -0.000000825 0.000003797 -0.000001255 43 1 0.000004959 0.000000648 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056602 RMS 0.000014990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042507 RMS 0.000008342 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= -2.71D-08 DEPred=-2.29D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.00D-02 DXMaxT set to 3.30D-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 0.00134 0.00301 0.00947 0.01203 Eigenvalues --- 0.01334 0.01453 0.01548 0.01725 0.01788 Eigenvalues --- 0.01803 0.01865 0.01874 0.02050 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02342 0.02382 Eigenvalues --- 0.02402 0.02494 0.02518 0.02542 0.02611 Eigenvalues --- 0.02999 0.03298 0.04325 0.04744 0.05628 Eigenvalues --- 0.05838 0.05963 0.06429 0.06909 0.06980 Eigenvalues --- 0.08491 0.08956 0.09240 0.11021 0.12710 Eigenvalues --- 0.12872 0.15202 0.15814 0.15980 0.15994 Eigenvalues --- 0.16000 0.16005 0.16032 0.16053 0.16071 Eigenvalues --- 0.16507 0.17481 0.17931 0.20421 0.21213 Eigenvalues --- 0.22013 0.22412 0.22789 0.23053 0.23671 Eigenvalues --- 0.23806 0.24140 0.24247 0.24595 0.24824 Eigenvalues --- 0.24989 0.25138 0.26012 0.26547 0.27458 Eigenvalues --- 0.29684 0.30230 0.30640 0.31244 0.33210 Eigenvalues --- 0.33383 0.34401 0.34432 0.34887 0.34955 Eigenvalues --- 0.35072 0.35223 0.35287 0.35314 0.35402 Eigenvalues --- 0.35440 0.35541 0.35654 0.35854 0.35894 Eigenvalues --- 0.35969 0.36041 0.39825 0.40213 0.41907 Eigenvalues --- 0.42500 0.45556 0.45764 0.46404 0.46694 Eigenvalues --- 0.47174 0.47705 0.48339 0.49318 0.50358 Eigenvalues --- 0.51039 0.51754 0.52106 0.52660 0.54660 Eigenvalues --- 0.55399 0.56443 0.58460 0.59938 0.61456 Eigenvalues --- 0.64449 0.90156 1.30382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.13912698D-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: 1.89763 -0.89763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245773 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000416 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 -0.00002 0.00001 -0.00002 -0.00000 3.29522 R2 3.23905 0.00001 -0.00002 0.00001 -0.00001 3.23904 R3 2.53565 0.00001 0.00001 0.00000 0.00001 2.53566 R4 2.54988 -0.00000 -0.00001 -0.00001 -0.00002 2.54986 R5 1.84794 0.00004 -0.00002 0.00003 0.00001 1.84795 R6 2.60635 -0.00001 0.00002 -0.00000 0.00002 2.60637 R7 2.56115 -0.00002 0.00002 -0.00002 -0.00000 2.56114 R8 2.49868 0.00001 0.00001 0.00000 0.00001 2.49869 R9 2.55184 0.00002 -0.00002 0.00000 -0.00001 2.55183 R10 2.49598 0.00001 -0.00001 0.00001 0.00000 2.49598 R11 2.53404 -0.00000 -0.00001 0.00000 -0.00001 2.53403 R12 2.74940 -0.00001 -0.00000 0.00000 0.00000 2.74940 R13 2.45755 -0.00001 -0.00001 -0.00001 -0.00002 2.45753 R14 2.60375 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18837 -0.00002 0.00000 -0.00001 -0.00000 2.18837 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 2.86577 -0.00001 -0.00001 -0.00001 -0.00002 2.86575 R19 2.05416 0.00000 0.00000 0.00001 0.00001 2.05417 R20 2.06606 0.00000 0.00001 0.00001 0.00001 2.06608 R21 2.94964 0.00001 -0.00005 -0.00001 -0.00006 2.94958 R22 2.77741 0.00000 -0.00001 0.00002 0.00001 2.77742 R23 2.79951 0.00001 -0.00002 0.00003 0.00002 2.79953 R24 2.78117 0.00002 -0.00001 0.00004 0.00003 2.78120 R25 2.98102 -0.00002 0.00008 -0.00004 0.00004 2.98106 R26 2.54475 0.00000 -0.00001 -0.00000 -0.00001 2.54474 R27 2.04655 0.00000 0.00000 0.00000 0.00001 2.04656 R28 2.74569 -0.00001 -0.00001 0.00001 0.00000 2.74569 R29 2.54389 -0.00002 0.00002 -0.00004 -0.00001 2.54388 R30 2.05714 0.00000 -0.00000 -0.00000 -0.00000 2.05714 R31 2.51867 -0.00002 0.00002 -0.00003 -0.00001 2.51866 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 2.58553 -0.00000 0.00001 -0.00000 0.00000 2.58553 R35 2.04115 0.00000 -0.00001 0.00000 -0.00000 2.04115 R36 2.78768 -0.00000 0.00002 -0.00000 0.00002 2.78769 R37 2.64825 -0.00000 0.00001 -0.00000 0.00000 2.64825 R38 2.64704 0.00000 -0.00002 -0.00000 -0.00002 2.64702 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 2.64603 0.00001 -0.00001 0.00000 -0.00001 2.64602 R42 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04857 R43 2.64380 -0.00000 -0.00001 -0.00000 -0.00002 2.64378 R44 2.71736 0.00000 0.00001 0.00001 0.00002 2.71738 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 -0.00001 0.00000 -0.00000 2.04731 A1 1.55363 0.00001 -0.00002 0.00000 -0.00002 1.55361 A2 1.87034 0.00000 0.00002 -0.00000 0.00002 1.87035 A3 1.79466 0.00004 -0.00005 0.00003 -0.00002 1.79465 A4 1.79492 0.00002 -0.00003 0.00003 -0.00000 1.79492 A5 1.91221 -0.00001 0.00002 -0.00002 0.00000 1.91221 A6 2.09730 0.00001 -0.00002 0.00004 0.00003 2.09732 A7 2.27366 -0.00000 -0.00000 -0.00003 -0.00003 2.27363 A8 1.94942 0.00001 0.00002 0.00000 0.00003 1.94945 A9 1.99870 -0.00004 0.00004 -0.00003 0.00001 1.99871 A10 2.15953 0.00002 -0.00004 0.00001 -0.00003 2.15951 A11 2.12495 0.00002 -0.00000 0.00002 0.00002 2.12497 A12 1.92426 -0.00002 0.00002 -0.00001 0.00001 1.92427 A13 2.21699 0.00000 -0.00001 -0.00002 -0.00002 2.21697 A14 2.14192 0.00002 -0.00001 0.00002 0.00001 2.14193 A15 1.92409 -0.00002 -0.00001 0.00001 -0.00001 1.92408 A16 1.88826 0.00001 0.00000 -0.00002 -0.00001 1.88825 A17 1.90408 0.00000 -0.00001 0.00000 -0.00001 1.90408 A18 1.96316 0.00001 0.00000 -0.00001 -0.00001 1.96316 A19 1.87323 0.00000 0.00002 0.00001 0.00003 1.87326 A20 1.91044 -0.00000 0.00000 -0.00000 0.00000 1.91044 A21 1.97949 -0.00001 -0.00003 -0.00000 -0.00003 1.97946 A22 2.00565 -0.00001 0.00000 0.00001 0.00001 2.00566 A23 2.00185 0.00000 -0.00002 0.00002 -0.00000 2.00184 A24 2.11738 0.00001 -0.00002 0.00004 0.00002 2.11740 A25 2.10868 0.00000 0.00005 -0.00004 0.00001 2.10869 A26 2.03206 -0.00001 0.00007 -0.00002 0.00006 2.03212 A27 2.14738 0.00000 0.00001 0.00002 0.00003 2.14742 A28 1.94759 0.00000 0.00002 -0.00002 0.00000 1.94760 A29 2.07685 -0.00000 -0.00004 -0.00003 -0.00007 2.07678 A30 2.10603 0.00001 -0.00008 0.00005 -0.00003 2.10600 A31 2.10008 -0.00001 -0.00002 0.00000 -0.00001 2.10007 A32 2.08545 0.00000 -0.00001 0.00000 -0.00001 2.08544 A33 2.09756 0.00000 0.00003 -0.00000 0.00003 2.09758 A34 2.10965 0.00000 -0.00001 0.00000 -0.00001 2.10964 A35 2.07430 -0.00000 0.00002 -0.00001 0.00001 2.07431 A36 2.08170 0.00000 -0.00001 0.00001 0.00000 2.08170 A37 2.01788 -0.00001 0.00006 -0.00006 -0.00001 2.01787 A38 2.06511 0.00001 -0.00001 0.00004 0.00002 2.06513 A39 2.18078 0.00000 -0.00004 0.00002 -0.00003 2.18075 A40 2.15282 0.00004 -0.00009 0.00011 0.00002 2.15284 A41 2.06045 0.00002 -0.00003 0.00006 0.00003 2.06048 A42 2.12887 0.00001 -0.00001 0.00002 0.00001 2.12888 A43 2.08540 -0.00002 0.00004 -0.00009 -0.00004 2.08536 A44 2.18397 -0.00001 0.00002 -0.00002 0.00000 2.18397 A45 2.03208 0.00000 0.00002 0.00001 0.00003 2.03211 A46 2.12888 -0.00001 -0.00009 -0.00002 -0.00010 2.12878 A47 1.93486 0.00001 -0.00005 0.00003 -0.00002 1.93485 A48 1.94937 0.00000 0.00005 -0.00000 0.00005 1.94942 A49 1.99291 -0.00001 0.00000 -0.00000 -0.00000 1.99291 A50 2.19244 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09778 A52 1.93212 -0.00001 0.00005 -0.00001 0.00003 1.93215 A53 2.10048 0.00000 -0.00009 -0.00000 -0.00010 2.10039 A54 2.25059 0.00001 0.00005 0.00002 0.00006 2.25065 A55 1.99664 0.00000 -0.00005 0.00000 -0.00004 1.99660 A56 2.07856 -0.00000 -0.00002 -0.00001 -0.00003 2.07854 A57 2.20796 -0.00000 0.00006 0.00001 0.00007 2.20803 A58 2.11639 -0.00000 0.00004 0.00001 0.00005 2.11644 A59 2.08749 -0.00000 0.00000 -0.00001 -0.00001 2.08749 A60 2.07930 0.00000 -0.00004 -0.00000 -0.00004 2.07926 A61 2.10653 -0.00000 0.00002 0.00000 0.00002 2.10655 A62 2.10107 -0.00000 0.00004 -0.00001 0.00004 2.10111 A63 2.07556 0.00000 -0.00006 0.00001 -0.00006 2.07551 A64 2.08705 0.00000 0.00001 0.00001 0.00002 2.08707 A65 2.10226 0.00000 -0.00001 0.00001 -0.00000 2.10226 A66 2.09387 -0.00000 -0.00000 -0.00001 -0.00001 2.09385 A67 2.10012 -0.00001 -0.00002 -0.00001 -0.00003 2.10008 A68 2.09087 0.00001 0.00001 0.00001 0.00001 2.09088 A69 2.09220 -0.00000 0.00001 0.00000 0.00002 2.09222 A70 2.08726 0.00000 0.00000 0.00001 0.00002 2.08727 A71 2.09339 -0.00000 -0.00000 -0.00001 -0.00001 2.09338 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10610 -0.00000 0.00003 -0.00000 0.00002 2.10612 A74 2.07837 0.00000 -0.00001 -0.00000 -0.00002 2.07836 A75 2.09871 0.00000 -0.00001 0.00001 -0.00001 2.09871 A76 3.14183 -0.00001 0.00006 -0.00003 0.00004 3.14187 A77 3.14164 -0.00000 0.00001 -0.00000 0.00001 3.14165 D1 0.00853 0.00001 -0.00020 0.00027 0.00007 0.00861 D2 3.13761 0.00000 -0.00007 0.00015 0.00008 3.13769 D3 -0.00937 -0.00001 0.00028 -0.00028 0.00001 -0.00937 D4 3.12965 -0.00000 0.00051 -0.00011 0.00040 3.13006 D5 -0.89757 -0.00000 0.00008 -0.00015 -0.00008 -0.89765 D6 1.64471 0.00000 0.00000 -0.00008 -0.00008 1.64463 D7 2.86436 -0.00001 0.00005 -0.00009 -0.00004 2.86431 D8 -0.00681 0.00000 -0.00007 0.00010 0.00003 -0.00678 D9 3.13454 0.00000 -0.00002 0.00003 0.00002 3.13455 D10 0.00560 -0.00001 0.00007 -0.00013 -0.00006 0.00554 D11 -3.13138 0.00000 0.00004 0.00002 0.00006 -3.13132 D12 -0.00128 -0.00000 0.00001 -0.00006 -0.00005 -0.00133 D13 3.13386 -0.00000 -0.00001 -0.00004 -0.00005 3.13381 D14 0.00511 -0.00000 0.00004 -0.00002 0.00002 0.00512 D15 -3.13625 0.00000 -0.00001 0.00004 0.00003 -3.13622 D16 -0.00291 0.00000 -0.00005 0.00013 0.00008 -0.00283 D17 3.13430 -0.00000 -0.00002 -0.00002 -0.00004 3.13427 D18 -3.13718 0.00001 -0.00003 0.00010 0.00007 -3.13711 D19 0.00003 0.00000 -0.00000 -0.00004 -0.00005 -0.00002 D20 -0.82881 0.00001 -0.00018 0.00026 0.00007 -0.82874 D21 -2.98216 0.00000 -0.00018 0.00027 0.00009 -2.98207 D22 1.22404 0.00000 -0.00018 0.00028 0.00010 1.22414 D23 2.30481 0.00000 -0.00021 0.00028 0.00008 2.30488 D24 0.15146 0.00000 -0.00020 0.00030 0.00010 0.15156 D25 -1.92553 0.00000 -0.00020 0.00031 0.00011 -1.92542 D26 -0.00513 -0.00000 0.00006 -0.00019 -0.00013 -0.00526 D27 -3.13495 -0.00000 -0.00007 -0.00007 -0.00014 -3.13509 D28 -0.00240 -0.00000 0.00017 -0.00003 0.00013 -0.00227 D29 -3.13770 -0.00000 -0.00003 0.00004 0.00001 -3.13770 D30 1.20828 -0.00000 0.00003 -0.00004 -0.00001 1.20827 D31 -1.29128 -0.00000 0.00010 -0.00011 -0.00001 -1.29129 D32 -2.59566 0.00000 0.00003 -0.00008 -0.00005 -2.59571 D33 -2.96581 -0.00001 0.00003 -0.00006 -0.00003 -2.96584 D34 0.81782 -0.00000 0.00010 -0.00013 -0.00003 0.81779 D35 -0.48656 -0.00000 0.00002 -0.00010 -0.00008 -0.48664 D36 -0.86354 -0.00000 0.00004 -0.00006 -0.00001 -0.86355 D37 2.92009 -0.00000 0.00012 -0.00012 -0.00001 2.92008 D38 1.61571 0.00000 0.00004 -0.00010 -0.00005 1.61565 D39 -0.04035 0.00000 0.00008 0.00003 0.00012 -0.04023 D40 -2.56102 0.00001 -0.00012 0.00007 -0.00005 -2.56107 D41 2.45035 0.00000 0.00000 0.00010 0.00010 2.45045 D42 -0.07032 0.00001 -0.00020 0.00013 -0.00007 -0.07039 D43 0.07457 0.00000 -0.00016 -0.00001 -0.00017 0.07440 D44 2.66980 0.00000 0.00006 -0.00003 0.00002 2.66983 D45 -2.39683 0.00000 -0.00016 0.00004 -0.00012 -2.39695 D46 0.19840 0.00000 0.00006 0.00002 0.00008 0.19848 D47 -2.87008 -0.00000 -0.00017 -0.00008 -0.00026 -2.87033 D48 0.28630 0.00000 -0.00015 -0.00005 -0.00020 0.28610 D49 -0.28064 -0.00000 -0.00000 -0.00009 -0.00010 -0.28074 D50 2.87573 -0.00000 0.00002 -0.00006 -0.00004 2.87569 D51 2.29938 0.00000 -0.00018 -0.00009 -0.00027 2.29912 D52 -0.82743 0.00000 -0.00016 -0.00005 -0.00021 -0.82764 D53 0.06162 -0.00000 0.00014 0.00016 0.00031 0.06193 D54 3.06662 -0.00001 0.00017 0.00008 0.00025 3.06687 D55 -2.48523 0.00000 -0.00006 0.00019 0.00013 -2.48510 D56 0.51976 0.00000 -0.00003 0.00011 0.00008 0.51984 D57 1.22858 0.00000 0.00011 0.00021 0.00032 1.22890 D58 -2.04961 -0.00000 0.00013 0.00013 0.00026 -2.04934 D59 -0.20657 -0.00000 0.00008 0.00002 0.00010 -0.20647 D60 -2.55859 -0.00000 0.00015 -0.00000 0.00015 -2.55844 D61 2.32160 0.00000 -0.00008 0.00000 -0.00008 2.32153 D62 -0.03041 -0.00000 -0.00001 -0.00002 -0.00003 -0.03044 D63 3.13386 -0.00000 0.00004 0.00003 0.00007 3.13393 D64 -0.21013 -0.00000 0.00003 0.00002 0.00005 -0.21008 D65 -0.02261 -0.00000 0.00002 -0.00001 0.00001 -0.02260 D66 2.91658 -0.00000 0.00001 -0.00002 -0.00001 2.91657 D67 -2.83382 -0.00000 -0.00000 -0.00000 -0.00000 -2.83383 D68 0.50768 -0.00000 0.00000 0.00006 0.00007 0.50775 D69 0.50604 -0.00000 0.00002 0.00000 0.00002 0.50606 D70 -2.43563 -0.00000 0.00002 0.00007 0.00009 -2.43555 D71 -0.27033 0.00000 -0.00007 0.00003 -0.00003 -0.27037 D72 2.65633 0.00000 -0.00007 -0.00003 -0.00010 2.65623 D73 2.74756 -0.00001 0.00011 -0.00018 -0.00007 2.74749 D74 -0.25189 -0.00000 0.00008 -0.00009 -0.00001 -0.25191 D75 -0.11663 0.00000 0.00063 0.00024 0.00087 -0.11576 D76 3.01175 0.00000 0.00078 0.00011 0.00088 3.01263 D77 1.20311 0.00000 0.00054 0.00022 0.00077 1.20388 D78 -1.95169 0.00000 0.00069 0.00009 0.00078 -1.95092 D79 -2.73379 0.00000 0.00043 0.00025 0.00069 -2.73310 D80 0.39459 0.00000 0.00058 0.00012 0.00070 0.39529 D81 0.00878 0.00000 -0.00032 0.00024 -0.00008 0.00870 D82 -3.13965 0.00000 -0.00010 0.00016 0.00006 -3.13960 D83 -3.12996 0.00000 -0.00057 0.00005 -0.00052 -3.13048 D84 0.00479 -0.00000 -0.00036 -0.00003 -0.00038 0.00441 D85 -3.03979 -0.00000 -0.00428 -0.00005 -0.00433 -3.04412 D86 0.10296 -0.00000 -0.00423 -0.00005 -0.00427 0.09868 D87 0.10893 -0.00000 -0.00450 0.00003 -0.00447 0.10446 D88 -3.03151 -0.00000 -0.00445 0.00003 -0.00441 -3.03592 D89 -3.13440 -0.00000 -0.00019 -0.00001 -0.00020 -3.13459 D90 0.01431 -0.00000 -0.00051 -0.00001 -0.00051 0.01379 D91 0.00605 -0.00000 -0.00024 -0.00001 -0.00025 0.00579 D92 -3.12844 -0.00000 -0.00056 -0.00001 -0.00057 -3.12901 D93 3.13573 0.00000 0.00014 0.00001 0.00015 3.13588 D94 -0.00462 0.00000 0.00012 0.00000 0.00012 -0.00449 D95 -0.00473 0.00000 0.00019 0.00001 0.00020 -0.00453 D96 3.13811 0.00000 0.00017 0.00000 0.00017 3.13828 D97 -0.00309 0.00000 0.00013 0.00001 0.00013 -0.00296 D98 -3.14124 0.00000 -0.00004 0.00001 -0.00003 -3.14127 D99 3.13149 0.00000 0.00044 0.00000 0.00044 3.13194 D100 -0.00666 0.00000 0.00028 0.00001 0.00028 -0.00638 D101 -0.00123 0.00000 0.00003 0.00000 0.00004 -0.00119 D102 -3.14091 0.00000 -0.00005 0.00001 -0.00005 -3.14095 D103 3.13694 0.00000 0.00020 0.00000 0.00020 3.13714 D104 -0.00274 0.00000 0.00011 0.00000 0.00012 -0.00262 D105 0.00252 -0.00000 -0.00008 -0.00001 -0.00009 0.00244 D106 -3.14032 -0.00000 -0.00006 -0.00000 -0.00007 -3.14039 D107 -3.14099 -0.00000 0.00001 -0.00001 -0.00000 -3.14099 D108 -0.00065 -0.00000 0.00002 -0.00001 0.00002 -0.00063 D109 0.00050 0.00000 -0.00004 0.00000 -0.00004 0.00046 D110 3.14083 0.00000 -0.00001 0.00001 -0.00001 3.14082 D111 -3.13984 -0.00000 -0.00005 -0.00000 -0.00006 -3.13989 D112 0.00050 0.00000 -0.00003 0.00000 -0.00003 0.00047 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.014248 0.000006 NO RMS Displacement 0.002458 0.000004 NO Predicted change in Energy=-2.569663D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637610 5.303940 7.293797 2 9 0 -1.110315 7.927494 3.837255 3 9 0 3.892706 9.619689 3.886464 4 8 0 3.111838 5.624333 4.903463 5 1 0 3.254661 5.387085 3.965598 6 7 0 5.258637 7.455531 0.952025 7 7 0 4.349617 6.051628 2.458619 8 7 0 4.951644 7.086284 3.083559 9 7 0 2.053290 7.542569 8.479444 10 7 0 -0.387140 9.410847 15.449176 11 6 0 4.556973 6.319015 1.181878 12 6 0 5.485107 7.912460 2.171971 13 6 0 4.938872 7.170695 4.535972 14 6 0 3.538258 6.926196 5.063450 15 6 0 2.419654 8.006091 4.926289 16 6 0 1.063524 7.512069 4.592313 17 6 0 0.118904 8.364429 4.151230 18 6 0 0.349356 9.795319 4.253817 19 6 0 1.637584 10.182522 4.201892 20 6 0 2.661517 9.345150 4.365519 21 6 0 3.073610 7.577459 6.296379 22 6 0 2.292611 6.918482 7.363890 23 6 0 1.001333 5.525456 8.869857 24 6 0 1.320872 6.765939 9.350568 25 6 0 0.952666 7.318354 10.667924 26 6 0 0.310208 6.531004 11.632927 27 6 0 -0.037778 7.064289 12.863621 28 6 0 0.259511 8.403173 13.145764 29 6 0 0.905019 9.199268 12.193484 30 6 0 1.247258 8.655260 10.964529 31 6 0 -0.098775 8.961194 14.421703 32 1 0 4.189066 5.672339 0.398545 33 1 0 6.013297 8.815802 2.440653 34 1 0 0.832762 6.461524 4.718708 35 1 0 -0.481713 10.432263 4.551577 36 1 0 3.701397 8.370746 6.689925 37 1 0 0.433554 4.738759 9.344631 38 1 0 0.082985 5.490341 11.429169 39 1 0 -0.534394 6.451520 13.607304 40 1 0 1.133233 10.234934 12.418958 41 1 0 1.746729 9.262315 10.219042 42 1 0 5.326827 8.144814 4.822669 43 1 0 5.582425 6.387419 4.945443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136323 0.000000 3 F 5.943153 5.281682 0.000000 4 O 2.826605 4.926249 4.196060 0.000000 5 H 3.701173 5.052045 4.281156 0.977894 0.000000 6 N 7.613097 7.007913 3.893620 4.855502 4.168454 7 N 5.594012 5.935517 3.870215 2.773435 1.977760 8 N 5.646740 6.166282 2.860795 2.972244 2.558323 9 N 2.567100 5.630851 5.365943 4.193780 5.144337 10 N 9.352887 11.728599 12.331140 11.738509 12.701415 11 C 6.848987 6.461918 4.318621 4.052308 3.211480 12 C 6.916699 6.802425 2.896526 4.281237 3.817003 13 C 4.689212 6.136254 2.741149 2.421640 2.518563 14 C 3.349421 4.910741 2.960716 1.379230 1.911692 15 C 3.676725 3.694977 2.419673 2.480405 2.911933 16 C 3.536018 2.338433 3.597854 2.802847 3.115992 17 C 4.642067 1.341816 3.985896 4.126940 4.328048 18 C 5.574367 2.406852 3.566668 5.044846 5.287380 19 C 5.775850 3.573382 2.345602 4.841768 5.066259 20 C 5.094563 4.063930 1.349330 3.786378 4.022193 21 C 2.868071 4.865701 3.263328 2.399246 3.203601 22 C 1.743755 5.003515 4.685010 2.898215 3.849559 23 C 1.714025 5.962880 7.068026 4.494028 5.398925 24 C 2.543240 6.136489 6.679420 4.928241 5.885463 25 C 3.988953 7.161354 7.741330 6.384414 7.345077 26 C 4.700609 8.046153 9.076451 7.345533 8.292544 27 C 6.076898 9.130758 10.127593 8.680879 9.634728 28 C 6.763868 9.420777 10.020711 9.153865 10.116479 29 C 6.302158 8.689393 8.837964 8.413953 9.367586 30 C 4.985779 7.542270 7.617580 7.028492 7.980957 31 C 8.197412 10.682803 11.285247 10.584874 11.547723 32 H 7.361396 6.707748 5.275886 4.632171 3.698425 33 H 7.418411 7.313373 2.689519 4.966827 4.657427 34 H 2.935790 2.588740 4.475478 2.434997 2.754485 35 H 6.189587 2.679414 4.498688 6.012788 6.305369 36 H 3.745554 5.611308 3.075037 3.328935 4.064943 37 H 2.444401 6.548493 8.098197 5.261313 6.108434 38 H 4.421866 8.062310 9.405205 7.195606 8.110184 39 H 6.774578 9.897679 11.141420 9.472913 10.414051 40 H 7.129963 9.165338 8.988697 9.036326 9.973033 41 H 4.923179 7.118403 6.695855 6.584362 7.509782 42 H 5.271372 6.515755 2.260186 3.356416 3.554365 43 H 4.717019 6.956485 3.797915 2.586091 2.716478 6 7 8 9 10 6 N 0.000000 7 N 2.251018 0.000000 8 N 2.184955 1.350370 0.000000 9 N 8.181923 6.614103 6.142005 0.000000 10 N 15.680097 14.229399 13.668017 7.617304 0.000000 11 C 1.355298 1.320818 2.088267 7.811529 15.412964 12 C 1.322248 2.198681 1.340949 7.190161 14.594952 13 C 3.609440 2.432063 1.454920 4.900597 12.348389 14 C 4.488175 2.865016 2.437879 3.775455 11.377414 15 C 4.915049 3.692435 3.263843 3.601942 10.981010 16 C 5.554625 4.181381 4.192267 4.011278 11.116711 17 C 6.121917 5.110080 5.111649 4.811521 11.357581 18 C 6.362191 5.765418 5.467122 5.082735 11.226144 19 C 5.577646 5.240077 4.671226 5.043770 11.454099 20 C 4.686964 4.163320 3.462742 4.532507 11.495481 21 C 5.775061 4.322587 3.753728 2.409988 9.955490 22 C 7.085036 5.389285 5.041810 1.300469 8.874954 23 C 9.194666 7.252023 7.177909 2.308198 7.766052 24 C 9.301454 7.561911 7.249863 1.377841 6.863371 25 C 10.628212 8.974217 8.577195 2.459897 5.388318 26 C 11.807767 10.035664 9.743867 3.742466 4.831517 27 C 13.041902 11.337495 10.979273 4.880812 3.509057 28 C 13.212742 11.682200 11.180262 5.072753 2.596011 29 C 12.180517 10.795392 10.189730 4.225787 3.509127 30 C 10.852684 9.420937 8.848381 2.839616 4.832621 31 C 14.573987 13.090804 12.552908 6.477215 1.158034 32 H 2.151765 2.100843 3.128908 8.565058 16.169093 33 H 2.153105 3.226268 2.128772 7.332788 14.510043 34 H 5.896128 4.200511 4.475403 4.098961 11.195071 35 H 7.400630 6.849247 6.547673 5.495881 10.945771 36 H 6.015489 4.868515 4.027261 2.569925 9.722265 37 H 10.054755 8.029716 8.070008 3.351633 7.730939 38 H 11.849890 9.949370 9.792858 4.098124 5.634877 39 H 13.954330 12.178122 11.884811 5.846490 3.488810 40 H 12.499383 11.271802 10.566169 4.859538 3.488965 41 H 10.073508 8.792480 8.119218 2.465301 5.650642 42 H 3.932130 3.305314 2.070206 4.944770 12.131566 43 H 4.146455 2.795866 2.086363 5.126239 12.454125 11 12 13 14 15 11 C 0.000000 12 C 2.093033 0.000000 13 C 3.481545 2.537142 0.000000 14 C 4.058701 3.622650 1.516488 0.000000 15 C 4.629792 4.122140 2.682666 1.560853 0.000000 16 C 5.025796 5.056557 3.890762 2.586411 1.481447 17 C 5.718149 5.737411 4.980474 3.820032 2.454093 18 C 6.263029 5.852792 5.294518 4.365372 2.817745 19 C 5.707013 4.906852 4.481207 3.867623 2.423476 20 C 4.783912 3.851872 3.153356 2.665919 1.471747 21 C 5.471944 4.789394 2.596862 1.469747 1.577508 22 C 6.610898 6.175440 3.881164 2.616050 2.672252 23 C 8.507487 8.406171 6.082235 4.784014 4.870001 24 C 8.797703 8.377805 6.036065 4.829271 4.724356 25 C 10.196803 9.647653 7.315223 6.184594 5.965854 26 C 11.282924 10.871877 8.497088 7.330383 7.183637 27 C 12.574987 12.063708 9.701964 8.581945 8.362249 28 C 12.882021 12.164366 9.876433 8.846210 8.507859 29 C 11.953581 11.093413 8.889576 7.933359 7.518638 30 C 10.588320 9.788780 7.560311 6.562094 6.185166 31 C 14.281108 13.503167 11.238836 10.244321 9.870035 32 H 1.080350 3.137340 4.463808 4.874120 5.392372 33 H 3.152671 1.080370 2.872477 4.071301 4.443904 34 H 5.138018 5.498674 4.170907 2.766672 2.224186 35 H 7.325438 6.900354 6.326201 5.358609 3.800612 36 H 5.939713 4.878889 2.758800 2.181458 2.210487 37 H 9.280643 9.329396 7.023917 5.722986 5.843098 38 H 11.212058 10.988417 8.597639 7.383967 7.353671 39 H 13.428730 13.005214 10.618988 9.476774 9.300705 40 H 12.382584 11.372486 9.274369 8.416376 7.922292 41 H 9.911146 8.975129 6.845578 5.936932 5.481256 42 H 4.145067 2.665567 1.087019 2.177610 2.912325 43 H 3.901366 3.166603 1.093320 2.117269 3.552969 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416164 1.452956 0.000000 19 C 2.759220 2.369477 1.346163 0.000000 20 C 2.442377 2.733609 2.358223 1.332818 0.000000 21 C 2.636012 3.735141 4.063560 3.638049 2.650052 22 C 3.089439 4.139680 4.661007 4.591433 3.874925 23 C 4.716766 5.577086 6.321759 6.624423 6.134765 24 C 4.823269 5.570728 6.008149 6.187262 5.770647 25 C 6.079709 6.652573 6.902182 7.105079 6.837279 26 C 7.148441 7.705441 8.068987 8.385452 8.140227 27 C 8.356310 8.810259 9.040859 9.357125 9.203601 28 C 8.637246 8.995716 9.000715 9.222690 9.151484 29 C 7.787783 8.123594 7.981376 8.085109 8.023940 30 C 6.476557 6.912222 6.865831 6.943929 6.784027 31 C 10.003390 10.290098 10.211880 10.437966 10.435203 32 H 5.544484 6.155990 6.826818 6.427849 5.617813 33 H 5.552442 6.154160 6.027208 4.910880 3.901249 34 H 1.082992 2.110136 3.400588 3.841962 3.432840 35 H 3.304081 2.190195 1.088593 2.162423 3.331115 36 H 3.477884 4.390817 4.381805 3.705694 2.726477 37 H 5.538288 6.341600 7.175812 7.584986 7.139623 38 H 7.196627 7.824964 8.371946 8.755963 8.450061 39 H 9.216733 9.669713 9.972449 10.348896 10.197918 40 H 8.287052 8.537153 8.214454 8.232697 8.245317 41 H 5.932134 6.346208 6.149850 6.088086 5.925153 42 H 4.316154 5.255619 5.274749 4.260063 2.958661 43 H 4.670118 5.864249 6.283084 5.524260 4.197165 21 22 23 24 25 21 C 0.000000 22 C 1.477765 0.000000 23 C 3.889452 2.424016 0.000000 24 C 3.613685 2.216852 1.368205 0.000000 25 C 4.865793 3.587756 2.539665 1.475183 0.000000 26 C 6.100017 4.722789 3.020486 2.507150 1.401393 27 C 7.285105 5.974865 4.404306 3.778424 2.422109 28 C 7.450841 6.306177 5.207200 4.267380 2.792308 29 C 6.489137 5.518367 4.955065 3.765129 2.422280 30 C 5.127265 4.132042 3.774097 2.485925 1.400742 31 C 8.831740 7.726844 6.620991 5.705344 4.230284 32 H 6.297473 7.325670 9.052422 9.463678 10.892373 33 H 5.004186 6.456128 8.790951 8.600448 9.774473 34 H 2.959013 3.055643 4.258718 4.667445 6.011797 35 H 4.882065 5.287025 6.702517 6.302504 7.011675 36 H 1.085494 2.132600 4.487552 3.914247 4.948488 37 H 4.931526 3.482903 1.080128 2.212878 2.945317 38 H 6.296462 4.842368 2.719315 2.734977 2.162746 39 H 8.230131 6.869514 5.065516 4.654103 3.406274 40 H 6.950770 6.156032 5.898534 4.635100 3.406635 41 H 4.470642 3.734091 4.042281 2.677218 2.147328 42 H 2.751490 4.143448 6.476933 6.200874 7.347335 43 H 3.087941 4.117498 6.093473 6.140785 7.419441 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407543 1.400213 0.000000 29 C 2.790638 2.428186 1.399030 0.000000 30 C 2.416047 2.790888 2.407691 1.386867 0.000000 31 C 3.721608 2.455522 1.437976 2.455451 3.722559 32 H 11.916131 13.235628 13.615815 12.741459 11.366269 33 H 11.056375 12.178735 12.160416 11.016318 9.767158 34 H 6.934285 8.213451 8.666827 7.960700 6.632840 35 H 8.123576 8.979444 8.861528 7.863972 6.875540 36 H 6.270414 7.335039 7.316112 6.228591 4.937205 37 H 2.909236 4.244236 5.282692 5.313604 4.315688 38 H 1.084493 2.132967 3.385624 3.875056 3.404135 39 H 2.148915 1.084055 2.156908 3.408946 3.874920 40 H 3.874832 3.409104 2.155687 1.084216 2.150287 41 H 3.394514 3.874221 3.393471 2.147294 1.083392 42 H 8.611066 9.726429 9.747735 8.659860 7.390933 43 H 8.517002 9.733570 9.982081 9.072966 7.756686 31 32 33 34 35 31 C 0.000000 32 H 15.028343 0.000000 33 H 13.450804 4.168858 0.000000 34 H 10.063012 5.527332 6.129446 0.000000 35 H 9.986495 7.856253 7.018127 4.185994 0.000000 36 H 8.635411 6.862993 4.857907 3.969873 5.130380 37 H 6.624877 9.747199 9.768353 4.952418 7.498471 38 H 4.586405 11.771478 11.270347 6.821704 8.487800 39 H 2.674223 14.049537 13.158882 8.993128 9.892183 40 H 2.674181 13.215359 11.198015 8.580370 8.033846 41 H 4.599882 10.737555 8.882923 6.239667 6.201201 42 H 11.056449 5.194276 2.568165 4.800094 6.248604 43 H 11.344595 4.809062 3.515205 4.755650 7.299977 36 37 38 39 40 36 H 0.000000 37 H 5.560359 0.000000 38 H 6.621939 2.243451 0.000000 39 H 8.335196 4.694769 2.459531 0.000000 40 H 6.549236 6.336322 4.959221 4.302019 0.000000 41 H 4.131621 4.790781 4.296538 4.958267 2.482336 42 H 2.485902 7.482878 8.842508 10.695371 8.925157 43 H 3.242694 6.970065 8.549111 10.604123 9.510631 41 42 43 41 H 0.000000 42 H 6.571663 0.000000 43 H 7.126601 1.780124 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277133 0.0637721 0.0618913 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3484922728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.004014 -0.002808 0.001906 Rot= 1.000000 0.000057 -0.000017 -0.000151 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 919 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2586 585. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374038 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014295 0.000021238 -0.000001450 2 9 -0.000003307 0.000004897 -0.000004189 3 9 0.000003886 0.000000542 -0.000001619 4 8 -0.000000871 0.000020657 0.000019123 5 1 -0.000000391 -0.000004364 -0.000031866 6 7 -0.000030536 -0.000033472 0.000049849 7 7 -0.000002379 0.000015401 -0.000008812 8 7 0.000003933 -0.000001144 0.000020478 9 7 0.000000370 -0.000003028 -0.000008434 10 7 -0.000002704 -0.000013319 -0.000006610 11 6 0.000001343 -0.000007872 -0.000063290 12 6 0.000021061 0.000033986 0.000010346 13 6 0.000006316 0.000008732 0.000006424 14 6 0.000008350 -0.000038033 -0.000008070 15 6 -0.000012533 0.000027934 0.000053628 16 6 0.000010292 -0.000020648 -0.000003960 17 6 0.000010604 0.000008277 0.000002566 18 6 0.000001305 0.000021095 -0.000000467 19 6 -0.000015265 -0.000056726 0.000020253 20 6 0.000011860 0.000032447 -0.000030315 21 6 -0.000005986 0.000014789 -0.000032659 22 6 -0.000006171 -0.000007651 -0.000002887 23 6 -0.000012651 -0.000006976 0.000021759 24 6 -0.000001242 -0.000006158 -0.000008488 25 6 -0.000002185 -0.000012757 0.000000875 26 6 -0.000008194 0.000001970 0.000020443 27 6 0.000005869 -0.000021009 -0.000027605 28 6 -0.000006290 0.000006209 0.000013638 29 6 0.000002116 -0.000015943 -0.000013004 30 6 0.000004185 0.000022216 0.000010817 31 6 0.000009845 0.000010521 0.000001125 32 1 -0.000001843 -0.000001982 -0.000002274 33 1 0.000003088 0.000002772 -0.000003178 34 1 -0.000003645 0.000002846 0.000004700 35 1 -0.000001443 0.000004487 -0.000003217 36 1 0.000005353 -0.000004932 0.000003709 37 1 -0.000001645 -0.000005038 -0.000002250 38 1 -0.000001911 -0.000004717 -0.000003750 39 1 -0.000002193 -0.000004421 0.000002555 40 1 0.000000665 0.000002670 0.000002161 41 1 -0.000001012 -0.000002077 0.000002498 42 1 -0.000000594 0.000004133 -0.000001402 43 1 0.000000256 0.000004447 0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063290 RMS 0.000015908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048184 RMS 0.000008589 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= -4.22D-08 DEPred=-2.57D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.10D-03 DXMaxT set to 3.30D-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 0.00140 0.00257 0.00932 0.01151 Eigenvalues --- 0.01335 0.01454 0.01544 0.01710 0.01787 Eigenvalues --- 0.01799 0.01864 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 0.02382 Eigenvalues --- 0.02423 0.02483 0.02518 0.02559 0.02587 Eigenvalues --- 0.02993 0.03295 0.04572 0.04943 0.05637 Eigenvalues --- 0.05849 0.05914 0.06436 0.06888 0.07032 Eigenvalues --- 0.08550 0.08991 0.09342 0.10794 0.12411 Eigenvalues --- 0.12927 0.15142 0.15825 0.15897 0.15981 Eigenvalues --- 0.15995 0.16000 0.16005 0.16072 0.16101 Eigenvalues --- 0.16534 0.17349 0.17785 0.20433 0.21148 Eigenvalues --- 0.22006 0.22424 0.22776 0.22911 0.23660 Eigenvalues --- 0.23799 0.24072 0.24259 0.24598 0.24838 Eigenvalues --- 0.24989 0.25145 0.26018 0.26804 0.27545 Eigenvalues --- 0.29867 0.30169 0.30713 0.31408 0.33246 Eigenvalues --- 0.33350 0.34404 0.34415 0.34942 0.34963 Eigenvalues --- 0.35099 0.35233 0.35274 0.35348 0.35392 Eigenvalues --- 0.35441 0.35494 0.35658 0.35862 0.35897 Eigenvalues --- 0.36001 0.36062 0.38926 0.40511 0.41920 Eigenvalues --- 0.42492 0.43813 0.45741 0.46089 0.46701 Eigenvalues --- 0.46844 0.47683 0.48228 0.49124 0.50343 Eigenvalues --- 0.50877 0.51708 0.52072 0.53337 0.54317 Eigenvalues --- 0.55339 0.56598 0.58408 0.61054 0.61646 Eigenvalues --- 0.64660 0.84291 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.25733401D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.65737 -0.34263 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00606189 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 -0.00001 -0.00000 -0.00001 -0.00002 3.29520 R2 3.23904 0.00001 -0.00003 0.00002 -0.00002 3.23902 R3 2.53566 0.00000 0.00003 -0.00001 0.00002 2.53569 R4 2.54986 0.00000 -0.00004 0.00001 -0.00003 2.54983 R5 1.84795 0.00003 0.00001 0.00002 0.00004 1.84799 R6 2.60637 -0.00001 0.00005 -0.00001 0.00004 2.60640 R7 2.56114 -0.00002 -0.00000 -0.00002 -0.00002 2.56112 R8 2.49869 0.00001 0.00002 -0.00001 0.00001 2.49870 R9 2.55183 0.00003 -0.00003 0.00002 -0.00001 2.55182 R10 2.49598 0.00001 0.00000 0.00000 0.00001 2.49599 R11 2.53403 -0.00000 -0.00003 0.00001 -0.00002 2.53401 R12 2.74940 -0.00000 -0.00000 0.00001 0.00001 2.74941 R13 2.45753 -0.00000 -0.00004 -0.00001 -0.00004 2.45749 R14 2.60374 0.00001 -0.00001 0.00002 0.00001 2.60375 R15 2.18837 -0.00001 -0.00001 -0.00000 -0.00001 2.18836 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 2.86575 -0.00000 -0.00005 0.00001 -0.00004 2.86571 R19 2.05417 0.00000 0.00001 0.00000 0.00001 2.05418 R20 2.06608 -0.00000 0.00003 -0.00000 0.00002 2.06610 R21 2.94958 0.00001 -0.00014 0.00001 -0.00013 2.94946 R22 2.77742 -0.00000 0.00002 0.00001 0.00004 2.77746 R23 2.79953 0.00000 0.00002 0.00002 0.00004 2.79957 R24 2.78120 0.00001 0.00005 0.00002 0.00008 2.78128 R25 2.98106 -0.00002 0.00011 -0.00007 0.00003 2.98109 R26 2.54474 0.00001 -0.00003 0.00001 -0.00002 2.54472 R27 2.04656 -0.00000 0.00002 -0.00000 0.00001 2.04657 R28 2.74569 -0.00001 0.00000 0.00001 0.00001 2.74570 R29 2.54388 -0.00002 -0.00002 -0.00003 -0.00005 2.54383 R30 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R31 2.51866 -0.00002 -0.00000 -0.00003 -0.00004 2.51863 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 2.58553 -0.00000 0.00001 0.00000 0.00001 2.58554 R35 2.04115 0.00000 -0.00001 0.00000 -0.00001 2.04114 R36 2.78769 0.00000 0.00004 0.00001 0.00005 2.78774 R37 2.64825 0.00000 0.00001 0.00001 0.00002 2.64827 R38 2.64702 0.00002 -0.00004 0.00002 -0.00002 2.64700 R39 2.61855 -0.00002 -0.00000 -0.00002 -0.00002 2.61853 R40 2.04940 0.00000 -0.00000 -0.00000 -0.00001 2.04939 R41 2.64602 0.00002 -0.00002 0.00002 -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 2.71738 -0.00001 0.00004 -0.00001 0.00003 2.71741 R45 2.62080 -0.00001 0.00005 -0.00002 0.00003 2.62083 R46 2.04887 0.00001 -0.00000 0.00001 0.00001 2.04888 R47 2.04731 -0.00000 -0.00001 -0.00001 -0.00001 2.04730 A1 1.55361 0.00001 -0.00004 0.00002 -0.00002 1.55360 A2 1.87035 -0.00000 0.00004 -0.00005 -0.00001 1.87034 A3 1.79465 0.00005 -0.00005 0.00006 0.00001 1.79466 A4 1.79492 0.00002 -0.00002 0.00002 0.00000 1.79492 A5 1.91221 -0.00001 0.00001 0.00000 0.00001 1.91221 A6 2.09732 0.00001 0.00004 0.00001 0.00006 2.09738 A7 2.27363 -0.00000 -0.00005 -0.00002 -0.00007 2.27356 A8 1.94945 0.00000 0.00006 0.00001 0.00008 1.94953 A9 1.99871 -0.00004 0.00004 -0.00005 -0.00001 1.99870 A10 2.15951 0.00002 -0.00007 0.00004 -0.00003 2.15948 A11 2.12497 0.00002 0.00003 0.00001 0.00004 2.12501 A12 1.92427 -0.00002 0.00003 -0.00004 -0.00001 1.92426 A13 2.21697 0.00001 -0.00005 0.00001 -0.00004 2.21693 A14 2.14193 0.00002 0.00002 0.00003 0.00005 2.14198 A15 1.92408 -0.00002 -0.00002 -0.00000 -0.00003 1.92406 A16 1.88825 0.00000 -0.00002 -0.00001 -0.00003 1.88822 A17 1.90408 0.00001 -0.00002 0.00002 -0.00000 1.90407 A18 1.96316 0.00001 -0.00001 0.00000 -0.00001 1.96315 A19 1.87326 0.00000 0.00007 -0.00001 0.00006 1.87332 A20 1.91044 -0.00000 0.00001 -0.00000 0.00001 1.91045 A21 1.97946 -0.00000 -0.00007 0.00000 -0.00007 1.97939 A22 2.00566 -0.00001 0.00002 -0.00000 0.00002 2.00568 A23 2.00184 0.00000 -0.00001 0.00005 0.00003 2.00187 A24 2.11740 0.00001 0.00003 0.00000 0.00003 2.11743 A25 2.10869 0.00000 0.00004 -0.00003 0.00001 2.10870 A26 2.03212 -0.00001 0.00014 -0.00004 0.00010 2.03222 A27 2.14742 0.00000 0.00007 -0.00005 0.00003 2.14744 A28 1.94760 0.00000 0.00001 -0.00001 0.00000 1.94760 A29 2.07678 -0.00001 -0.00016 -0.00002 -0.00018 2.07660 A30 2.10600 0.00001 -0.00009 0.00011 0.00003 2.10603 A31 2.10007 -0.00000 -0.00003 0.00001 -0.00003 2.10004 A32 2.08544 0.00000 -0.00003 -0.00000 -0.00003 2.08541 A33 2.09758 0.00000 0.00006 -0.00001 0.00005 2.09764 A34 2.10964 0.00001 -0.00003 0.00002 -0.00001 2.10963 A35 2.07431 -0.00001 0.00002 -0.00001 0.00001 2.07432 A36 2.08170 0.00000 -0.00000 -0.00000 -0.00000 2.08169 A37 2.01787 -0.00002 0.00001 -0.00006 -0.00006 2.01781 A38 2.06513 0.00001 0.00004 0.00003 0.00007 2.06520 A39 2.18075 0.00001 -0.00007 0.00004 -0.00003 2.18072 A40 2.15284 0.00004 0.00002 0.00010 0.00012 2.15296 A41 2.06048 0.00001 0.00004 0.00002 0.00007 2.06054 A42 2.12888 0.00001 0.00002 0.00003 0.00005 2.12893 A43 2.08536 -0.00002 -0.00007 -0.00007 -0.00014 2.08522 A44 2.18397 -0.00001 0.00001 -0.00001 0.00000 2.18397 A45 2.03211 0.00000 0.00007 -0.00001 0.00005 2.03216 A46 2.12878 -0.00001 -0.00024 -0.00003 -0.00026 2.12851 A47 1.93485 0.00001 -0.00005 0.00005 -0.00000 1.93484 A48 1.94942 0.00000 0.00013 -0.00000 0.00012 1.94955 A49 1.99291 -0.00001 -0.00000 -0.00002 -0.00002 1.99289 A50 2.19243 -0.00000 -0.00001 0.00000 -0.00000 2.19243 A51 2.09778 0.00001 0.00001 0.00002 0.00002 2.09780 A52 1.93215 -0.00002 0.00008 -0.00002 0.00006 1.93221 A53 2.10039 0.00001 -0.00023 -0.00001 -0.00023 2.10015 A54 2.25065 0.00001 0.00014 0.00003 0.00017 2.25082 A55 1.99660 0.00001 -0.00011 0.00000 -0.00010 1.99650 A56 2.07854 -0.00000 -0.00006 -0.00001 -0.00007 2.07846 A57 2.20803 -0.00000 0.00017 0.00001 0.00018 2.20821 A58 2.11644 -0.00000 0.00011 0.00001 0.00012 2.11656 A59 2.08749 -0.00000 -0.00001 -0.00001 -0.00002 2.08747 A60 2.07926 0.00000 -0.00010 0.00000 -0.00010 2.07916 A61 2.10655 -0.00000 0.00006 -0.00000 0.00005 2.10660 A62 2.10111 -0.00000 0.00009 0.00001 0.00010 2.10120 A63 2.07551 0.00000 -0.00014 -0.00000 -0.00015 2.07536 A64 2.08707 0.00000 0.00004 0.00000 0.00004 2.08711 A65 2.10226 0.00000 -0.00001 0.00000 -0.00000 2.10226 A66 2.09385 -0.00000 -0.00003 -0.00001 -0.00003 2.09382 A67 2.10008 -0.00000 -0.00007 -0.00000 -0.00008 2.10001 A68 2.09088 0.00000 0.00003 0.00000 0.00003 2.09091 A69 2.09222 -0.00000 0.00004 0.00000 0.00005 2.09226 A70 2.08727 0.00000 0.00003 0.00000 0.00004 2.08731 A71 2.09338 -0.00000 -0.00002 -0.00000 -0.00003 2.09335 A72 2.10253 -0.00000 -0.00001 -0.00000 -0.00001 2.10252 A73 2.10612 -0.00000 0.00006 -0.00000 0.00005 2.10617 A74 2.07836 0.00000 -0.00004 0.00000 -0.00004 2.07832 A75 2.09871 0.00000 -0.00002 0.00000 -0.00001 2.09869 A76 3.14187 -0.00002 0.00010 -0.00008 0.00002 3.14189 A77 3.14165 -0.00000 0.00002 -0.00001 0.00001 3.14166 D1 0.00861 0.00000 0.00007 -0.00010 -0.00004 0.00857 D2 3.13769 0.00000 0.00014 -0.00009 0.00006 3.13775 D3 -0.00937 -0.00000 0.00012 0.00012 0.00024 -0.00913 D4 3.13006 0.00000 0.00100 0.00009 0.00109 3.13114 D5 -0.89765 -0.00000 -0.00013 -0.00011 -0.00023 -0.89788 D6 1.64463 0.00000 -0.00015 -0.00010 -0.00025 1.64438 D7 2.86431 -0.00001 -0.00007 -0.00013 -0.00019 2.86412 D8 -0.00678 0.00000 0.00002 0.00001 0.00003 -0.00675 D9 3.13455 0.00000 0.00003 0.00000 0.00003 3.13458 D10 0.00554 -0.00000 -0.00009 0.00003 -0.00006 0.00547 D11 -3.13132 -0.00000 0.00014 -0.00003 0.00011 -3.13121 D12 -0.00133 0.00000 -0.00011 0.00005 -0.00005 -0.00138 D13 3.13381 -0.00000 -0.00010 0.00003 -0.00008 3.13373 D14 0.00512 -0.00000 0.00005 -0.00004 0.00001 0.00514 D15 -3.13622 -0.00000 0.00005 -0.00003 0.00002 -3.13620 D16 -0.00283 0.00000 0.00013 -0.00005 0.00008 -0.00275 D17 3.13427 -0.00000 -0.00009 0.00000 -0.00009 3.13418 D18 -3.13711 0.00000 0.00013 -0.00002 0.00010 -3.13701 D19 -0.00002 0.00000 -0.00009 0.00003 -0.00006 -0.00008 D20 -0.82874 0.00001 0.00007 0.00021 0.00028 -0.82846 D21 -2.98207 0.00000 0.00011 0.00021 0.00033 -2.98174 D22 1.22414 0.00000 0.00013 0.00021 0.00034 1.22448 D23 2.30488 0.00000 0.00007 0.00018 0.00025 2.30513 D24 0.15156 0.00000 0.00012 0.00018 0.00030 0.15186 D25 -1.92542 -0.00000 0.00014 0.00018 0.00031 -1.92511 D26 -0.00526 -0.00000 -0.00024 0.00006 -0.00018 -0.00544 D27 -3.13509 -0.00000 -0.00030 0.00004 -0.00026 -3.13535 D28 -0.00227 0.00000 0.00033 0.00004 0.00037 -0.00190 D29 -3.13770 -0.00000 0.00001 -0.00004 -0.00003 -3.13773 D30 1.20827 -0.00000 -0.00001 -0.00011 -0.00011 1.20816 D31 -1.29129 -0.00000 0.00003 -0.00011 -0.00008 -1.29137 D32 -2.59571 0.00000 -0.00009 -0.00006 -0.00015 -2.59586 D33 -2.96584 -0.00001 -0.00006 -0.00012 -0.00018 -2.96602 D34 0.81779 -0.00000 -0.00002 -0.00013 -0.00015 0.81764 D35 -0.48664 0.00000 -0.00014 -0.00007 -0.00021 -0.48685 D36 -0.86355 -0.00000 -0.00001 -0.00013 -0.00013 -0.86368 D37 2.92008 -0.00000 0.00003 -0.00013 -0.00010 2.91998 D38 1.61565 0.00000 -0.00009 -0.00008 -0.00017 1.61548 D39 -0.04023 0.00000 0.00027 0.00004 0.00031 -0.03992 D40 -2.56107 0.00001 -0.00014 0.00022 0.00008 -2.56099 D41 2.45045 0.00000 0.00020 0.00005 0.00025 2.45070 D42 -0.07039 0.00001 -0.00021 0.00023 0.00002 -0.07037 D43 0.07440 0.00000 -0.00040 0.00001 -0.00039 0.07400 D44 2.66983 0.00000 0.00007 -0.00004 0.00003 2.66986 D45 -2.39695 -0.00000 -0.00030 -0.00002 -0.00032 -2.39727 D46 0.19848 -0.00000 0.00018 -0.00007 0.00010 0.19858 D47 -2.87033 0.00000 -0.00058 0.00012 -0.00046 -2.87079 D48 0.28610 0.00000 -0.00045 0.00015 -0.00030 0.28580 D49 -0.28074 -0.00000 -0.00020 -0.00005 -0.00025 -0.28098 D50 2.87569 -0.00000 -0.00007 -0.00002 -0.00009 2.87560 D51 2.29912 0.00000 -0.00060 0.00012 -0.00048 2.29863 D52 -0.82764 0.00001 -0.00048 0.00015 -0.00033 -0.82797 D53 0.06193 -0.00000 0.00067 -0.00005 0.00062 0.06255 D54 3.06687 -0.00001 0.00057 -0.00014 0.00044 3.06731 D55 -2.48510 0.00000 0.00024 0.00012 0.00036 -2.48475 D56 0.51984 0.00000 0.00014 0.00004 0.00018 0.52002 D57 1.22890 0.00000 0.00068 -0.00000 0.00067 1.22957 D58 -2.04934 -0.00000 0.00058 -0.00008 0.00050 -2.04885 D59 -0.20647 -0.00000 0.00023 -0.00004 0.00019 -0.20628 D60 -2.55844 -0.00000 0.00036 -0.00006 0.00029 -2.55814 D61 2.32153 0.00000 -0.00019 0.00010 -0.00008 2.32144 D62 -0.03044 0.00000 -0.00006 0.00008 0.00002 -0.03042 D63 3.13393 -0.00000 0.00015 -0.00006 0.00009 3.13403 D64 -0.21008 -0.00000 0.00011 -0.00000 0.00011 -0.20997 D65 -0.02260 -0.00000 0.00003 -0.00009 -0.00006 -0.02267 D66 2.91657 -0.00000 -0.00002 -0.00003 -0.00005 2.91652 D67 -2.83383 0.00000 -0.00001 0.00009 0.00008 -2.83375 D68 0.50775 -0.00000 0.00013 0.00003 0.00017 0.50791 D69 0.50606 -0.00000 0.00004 0.00002 0.00007 0.50613 D70 -2.43555 -0.00000 0.00018 -0.00003 0.00015 -2.43539 D71 -0.27037 0.00000 -0.00009 -0.00002 -0.00011 -0.27048 D72 2.65623 0.00000 -0.00022 0.00003 -0.00019 2.65604 D73 2.74749 -0.00001 -0.00010 -0.00010 -0.00020 2.74729 D74 -0.25191 -0.00000 0.00000 -0.00001 -0.00001 -0.25192 D75 -0.11576 0.00000 0.00198 0.00019 0.00217 -0.11359 D76 3.01263 0.00000 0.00206 0.00021 0.00227 3.01490 D77 1.20388 0.00000 0.00174 0.00020 0.00194 1.20582 D78 -1.95092 0.00000 0.00182 0.00022 0.00203 -1.94888 D79 -2.73310 0.00000 0.00154 0.00024 0.00178 -2.73131 D80 0.39529 0.00000 0.00162 0.00026 0.00188 0.39718 D81 0.00870 0.00000 -0.00028 -0.00012 -0.00039 0.00831 D82 -3.13960 0.00000 0.00007 -0.00003 0.00004 -3.13955 D83 -3.13048 -0.00000 -0.00126 -0.00008 -0.00134 -3.13182 D84 0.00441 0.00000 -0.00090 0.00000 -0.00090 0.00350 D85 -3.04412 -0.00000 -0.01029 -0.00048 -0.01076 -3.05488 D86 0.09868 -0.00000 -0.01016 -0.00049 -0.01065 0.08803 D87 0.10446 -0.00000 -0.01065 -0.00057 -0.01122 0.09324 D88 -3.03592 -0.00000 -0.01053 -0.00057 -0.01110 -3.04702 D89 -3.13459 -0.00000 -0.00047 -0.00005 -0.00051 -3.13511 D90 0.01379 -0.00000 -0.00122 -0.00008 -0.00130 0.01249 D91 0.00579 -0.00000 -0.00059 -0.00004 -0.00063 0.00516 D92 -3.12901 -0.00000 -0.00135 -0.00007 -0.00142 -3.13042 D93 3.13588 0.00000 0.00036 0.00004 0.00039 3.13627 D94 -0.00449 0.00000 0.00029 0.00003 0.00032 -0.00417 D95 -0.00453 0.00000 0.00048 0.00003 0.00051 -0.00402 D96 3.13828 0.00000 0.00041 0.00002 0.00044 3.13872 D97 -0.00296 0.00000 0.00031 0.00002 0.00033 -0.00263 D98 -3.14127 0.00000 -0.00008 0.00000 -0.00007 -3.14135 D99 3.13194 0.00000 0.00106 0.00005 0.00111 3.13304 D100 -0.00638 0.00000 0.00067 0.00004 0.00070 -0.00567 D101 -0.00119 0.00000 0.00009 0.00001 0.00010 -0.00110 D102 -3.14095 0.00000 -0.00011 0.00001 -0.00010 -3.14105 D103 3.13714 0.00000 0.00048 0.00002 0.00050 3.13763 D104 -0.00262 0.00000 0.00028 0.00002 0.00030 -0.00232 D105 0.00244 -0.00000 -0.00020 -0.00002 -0.00022 0.00222 D106 -3.14039 -0.00000 -0.00015 -0.00002 -0.00017 -3.14056 D107 -3.14099 -0.00000 -0.00000 -0.00001 -0.00002 -3.14101 D108 -0.00063 -0.00000 0.00004 -0.00001 0.00003 -0.00060 D109 0.00046 -0.00000 -0.00009 -0.00000 -0.00009 0.00037 D110 3.14082 0.00000 -0.00002 0.00000 -0.00002 3.14080 D111 -3.13989 -0.00000 -0.00013 -0.00000 -0.00014 -3.14003 D112 0.00047 0.00000 -0.00007 0.00000 -0.00007 0.00040 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.035106 0.000006 NO RMS Displacement 0.006062 0.000004 NO Predicted change in Energy=-6.224939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644214 5.301605 7.295920 2 9 0 -1.111362 7.923294 3.842026 3 9 0 3.890022 9.620252 3.885124 4 8 0 3.114459 5.624249 4.903608 5 1 0 3.256611 5.387225 3.965565 6 7 0 5.256181 7.457245 0.950455 7 7 0 4.349524 6.052709 2.457860 8 7 0 4.951221 7.087883 3.082248 9 7 0 2.054242 7.542421 8.479311 10 7 0 -0.390522 9.413364 15.446726 11 6 0 4.555616 6.320188 1.180930 12 6 0 5.483325 7.914407 2.170195 13 6 0 4.939531 7.172489 4.534662 14 6 0 3.539605 6.926590 5.063258 15 6 0 2.419804 8.005255 4.926949 16 6 0 1.063786 7.509896 4.594415 17 6 0 0.117812 8.361393 4.154596 18 6 0 0.347003 9.792498 4.257109 19 6 0 1.634781 10.180883 4.203597 20 6 0 2.659773 9.344578 4.365888 21 6 0 3.075277 7.577390 6.296576 22 6 0 2.295459 6.917719 7.364535 23 6 0 1.006860 5.523350 8.871503 24 6 0 1.323074 6.765181 9.350947 25 6 0 0.953155 7.318335 10.667541 26 6 0 0.300488 6.534487 11.628548 27 6 0 -0.048382 7.068388 12.858714 28 6 0 0.257920 8.404499 13.144327 29 6 0 0.913182 9.197195 12.195912 30 6 0 1.256351 8.652561 10.967477 31 6 0 -0.101369 8.963174 14.419715 32 1 0 4.187594 5.673198 0.397904 33 1 0 6.010955 8.818238 2.438348 34 1 0 0.834238 6.459101 4.721002 35 1 0 -0.484237 10.428641 4.556098 36 1 0 3.702494 8.371386 6.689617 37 1 0 0.441609 4.735344 9.347110 38 1 0 0.065183 5.496196 11.421901 39 1 0 -0.552971 6.458301 13.599236 40 1 0 1.148222 10.230773 12.423957 41 1 0 1.763326 9.257053 10.224988 42 1 0 5.326653 8.147088 4.820875 43 1 0 5.584294 6.389978 4.943725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137687 0.000000 3 F 5.943727 5.281607 0.000000 4 O 2.826459 4.926472 4.196051 0.000000 5 H 3.701137 5.052336 4.280911 0.977913 0.000000 6 N 7.613016 7.008851 3.893234 4.855334 4.168232 7 N 5.593719 5.936016 3.869830 2.773203 1.977500 8 N 5.646425 6.166854 2.860706 2.972082 2.558162 9 N 2.567059 5.627657 5.366006 4.193935 5.144362 10 N 9.353200 11.722157 12.330308 11.738808 12.701513 11 C 6.848859 6.462664 4.318113 4.052111 3.211235 12 C 6.916543 6.803308 2.896464 4.281110 3.816839 13 C 4.688695 6.136510 2.741333 2.421581 2.518583 14 C 3.349307 4.910837 2.960845 1.379250 1.911717 15 C 3.677402 3.694985 2.419743 2.480379 2.911801 16 C 3.537170 2.338430 3.597820 2.802950 3.116034 17 C 4.643288 1.341827 3.985839 4.127090 4.328218 18 C 5.575414 2.406875 3.566655 5.044906 5.287461 19 C 5.776669 3.573339 2.345601 4.841733 5.066177 20 C 5.095299 4.063981 1.349312 3.786387 4.022079 21 C 2.868070 4.865430 3.263770 2.399303 3.203641 22 C 1.743747 5.002567 4.685362 2.898273 3.849575 23 C 1.714017 5.961731 7.068324 4.494034 5.398901 24 C 2.543290 6.133181 6.679512 4.928449 5.885548 25 C 3.989059 7.156525 7.741136 6.384675 7.345174 26 C 4.700773 8.034428 9.075645 7.346549 8.293141 27 C 6.077095 9.119290 10.126616 8.681751 9.635216 28 C 6.764143 9.414845 10.020133 9.154182 10.116608 29 C 6.302377 8.689592 8.837973 8.413635 9.367292 30 C 4.985947 7.543868 7.617899 7.028068 7.980616 31 C 8.197719 10.676560 11.284528 10.585190 11.547844 32 H 7.361351 6.708490 5.275271 4.631996 3.698204 33 H 7.418298 7.314277 2.689748 4.966766 4.657323 34 H 2.937015 2.588787 4.475421 2.435104 2.754541 35 H 6.190591 2.679543 4.498649 6.012783 6.305438 36 H 3.745354 5.610951 3.075713 3.329020 4.065033 37 H 2.444237 6.548335 8.098591 5.261082 6.108209 38 H 4.422095 8.045468 9.404267 7.197404 8.111352 39 H 6.774759 9.882365 11.140112 9.474156 10.414785 40 H 7.130180 9.169499 8.988987 9.035585 9.972445 41 H 4.923332 7.126356 6.696911 6.583305 7.509051 42 H 5.270956 6.515847 2.260475 3.356392 3.554360 43 H 4.716100 6.956767 3.798139 2.586123 2.716692 6 7 8 9 10 6 N 0.000000 7 N 2.251004 0.000000 8 N 2.184942 1.350365 0.000000 9 N 8.181891 6.614034 6.142262 0.000000 10 N 15.679717 14.229290 13.668298 7.617228 0.000000 11 C 1.355289 1.320821 2.088270 7.811344 15.412493 12 C 1.322255 2.198676 1.340939 7.190406 14.595041 13 C 3.609417 2.432102 1.454923 4.901224 12.349256 14 C 4.488138 2.864916 2.437843 3.775575 11.377448 15 C 4.915064 3.692243 3.263826 3.600990 10.979363 16 C 5.554943 4.181428 4.192481 4.009299 11.113544 17 C 6.122649 5.110414 5.112103 4.808705 11.352412 18 C 6.362970 5.765717 5.467546 5.079813 11.220304 19 C 5.578143 5.240158 4.671493 5.041742 11.449842 20 C 4.687061 4.163200 3.462822 4.531521 11.493215 21 C 5.775101 4.322511 3.753756 2.409993 9.955290 22 C 7.085012 5.389146 5.041826 1.300447 8.874939 23 C 9.194546 7.251789 7.177828 2.308132 7.766495 24 C 9.301428 7.561857 7.250116 1.377846 6.863512 25 C 10.628127 8.974185 8.577546 2.459869 5.388434 26 C 11.808135 10.036351 9.745502 3.742897 4.831553 27 C 13.042095 11.338031 10.980696 4.881076 3.509099 28 C 13.212510 11.682154 11.180607 5.072704 2.596021 29 C 12.179876 10.794717 10.188907 4.225331 3.509154 30 C 10.852104 9.420220 8.847435 2.839016 4.832668 31 C 14.573680 13.090731 12.553228 6.477160 1.158029 32 H 2.151746 2.100872 3.128924 8.564714 16.168334 33 H 2.153094 3.226280 2.128796 7.333248 14.510375 34 H 5.896346 4.200501 4.475537 4.097180 11.192357 35 H 7.401504 6.849572 6.548061 5.492335 10.938251 36 H 6.015611 4.868540 4.027382 2.570393 9.722420 37 H 10.054485 8.029261 8.069668 3.351618 7.731857 38 H 11.850880 9.950845 9.795746 4.099052 5.634810 39 H 13.954777 12.179049 11.886948 5.846923 3.488840 40 H 12.498362 11.270655 10.564473 4.858842 3.488985 41 H 10.072552 8.791162 8.117062 2.464139 5.650667 42 H 3.932048 3.305306 2.070190 4.945548 12.132528 43 H 4.146435 2.796056 2.086372 5.127354 12.456015 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481569 2.537097 0.000000 14 C 4.058630 3.622658 1.516467 0.000000 15 C 4.629665 4.122270 2.682612 1.560785 0.000000 16 C 5.025949 5.056956 3.890863 2.586453 1.481468 17 C 5.718681 5.738151 4.980654 3.820078 2.454085 18 C 6.263564 5.853566 5.294600 4.365319 2.817699 19 C 5.707255 4.907436 4.481228 3.867531 2.423398 20 C 4.783839 3.852130 3.153371 2.665913 1.471788 21 C 5.471909 4.789499 2.596869 1.469766 1.577526 22 C 6.610774 6.175520 3.881264 2.616076 2.672082 23 C 8.507264 8.406154 6.082249 4.783995 4.869884 24 C 8.797530 8.378044 6.036660 4.829424 4.723596 25 C 10.196559 9.647934 7.316056 6.184753 5.964672 26 C 11.282941 10.873198 8.500058 7.331347 7.180953 27 C 12.574865 12.064824 9.704636 8.582708 8.359579 28 C 12.881670 12.164565 9.877331 8.846318 8.506377 29 C 11.953005 11.092645 8.888514 7.932748 7.518541 30 C 10.587805 9.787970 7.558938 6.561404 6.185516 31 C 14.280697 13.503313 11.239729 10.244396 9.868461 32 H 1.080354 3.137347 4.463860 4.874055 5.392199 33 H 3.152676 1.080375 2.872451 4.071371 4.444147 34 H 5.138099 5.498959 4.170980 2.766712 2.224192 35 H 7.326067 6.901138 6.326155 5.358439 3.800498 36 H 5.939769 4.879074 2.758885 2.181516 2.210507 37 H 9.280263 9.329173 7.023577 5.722808 5.843235 38 H 11.212513 10.990818 8.602516 7.385795 7.350103 39 H 13.428740 13.006925 10.622813 9.477942 9.297259 40 H 12.381788 11.370942 9.271899 8.415238 7.923067 41 H 9.910451 8.973337 6.842038 5.935459 5.483354 42 H 4.145028 2.665482 1.087026 2.177592 2.912239 43 H 3.901496 3.166473 1.093333 2.117308 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346609 0.000000 18 C 2.416159 1.452962 0.000000 19 C 2.759157 2.369418 1.346135 0.000000 20 C 2.442429 2.733654 2.358256 1.332799 0.000000 21 C 2.635907 3.734881 4.063201 3.637824 2.650123 22 C 3.088893 4.138847 4.660143 4.590889 3.874823 23 C 4.716258 5.576210 6.320892 6.623915 6.134694 24 C 4.821456 5.568000 6.005377 6.185418 5.769824 25 C 6.077153 6.648626 6.898010 7.102208 6.835864 26 C 7.142344 7.696163 8.059462 8.378929 8.136896 27 C 8.350478 8.801202 9.031319 9.350493 9.200176 28 C 8.634277 8.990927 8.995395 9.218891 9.149516 29 C 7.787967 8.123666 7.981200 8.084890 8.023813 30 C 6.477553 6.913494 6.866980 6.944714 6.784501 31 C 10.000306 10.285079 10.206242 10.433892 10.433063 32 H 5.544577 6.156480 6.827314 6.428015 5.617665 33 H 5.552916 6.154945 6.028053 4.911599 3.901649 34 H 1.082999 2.110166 3.400608 3.841906 3.432880 35 H 3.304075 2.190247 1.088592 2.162378 3.331092 36 H 3.477761 4.390487 4.381321 3.705403 2.726552 37 H 5.538353 6.341552 7.175784 7.585070 7.139878 38 H 7.187960 7.811905 8.358940 8.747219 8.445665 39 H 9.209048 9.657792 9.960029 10.340305 10.193480 40 H 8.289273 8.540414 8.217752 8.234898 8.246369 41 H 5.936772 6.352919 6.156968 6.093203 5.927927 42 H 4.316171 5.255652 5.274667 4.259961 2.958588 43 H 4.670249 5.864437 6.283136 5.524256 4.197187 21 22 23 24 25 21 C 0.000000 22 C 1.477775 0.000000 23 C 3.889432 2.423985 0.000000 24 C 3.613736 2.216897 1.368211 0.000000 25 C 4.865783 3.587773 2.539805 1.475208 0.000000 26 C 6.100576 4.723196 3.020374 2.507263 1.401402 27 C 7.285464 5.975139 4.404376 3.778525 2.422146 28 C 7.450725 6.306193 5.207586 4.267511 2.792414 29 C 6.488497 5.518052 4.955564 3.765174 2.422320 30 C 5.126578 4.131659 3.774561 2.485925 1.400731 31 C 8.831583 7.726851 6.621421 5.705490 4.230405 32 H 6.297422 7.325500 9.052149 9.463344 10.891901 33 H 5.004382 6.456331 8.791060 8.600890 9.775002 34 H 2.958929 3.055122 4.258179 4.665730 6.009471 35 H 4.881499 5.285887 6.701341 6.299039 7.006413 36 H 1.085501 2.132700 4.487581 3.914616 4.948905 37 H 4.931449 3.482833 1.080122 2.212969 2.945685 38 H 6.297697 4.843250 2.718827 2.735226 2.162809 39 H 8.230759 6.869943 5.065438 4.654211 3.406305 40 H 6.949733 6.155504 5.899131 4.635115 3.406662 41 H 4.469329 3.733341 4.042858 2.677162 2.147291 42 H 2.751535 4.143633 6.477052 6.201602 7.348321 43 H 3.087931 4.117677 6.093552 6.141855 7.421008 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407560 1.400210 0.000000 29 C 2.790576 2.428113 1.399009 0.000000 30 C 2.415973 2.790826 2.407712 1.386883 0.000000 31 C 3.721642 2.455554 1.437992 2.455479 3.722611 32 H 11.915485 13.234872 13.615199 12.741009 11.365943 33 H 11.058243 12.180377 12.160863 11.015488 9.766256 34 H 6.928547 8.208082 8.664244 7.961010 6.633845 35 H 8.111707 8.967424 8.854695 7.863587 6.876764 36 H 6.272231 7.336527 7.316384 6.227480 4.935865 37 H 2.908915 4.244354 5.283493 5.314712 4.316709 38 H 1.084490 2.132866 3.385576 3.874996 3.404118 39 H 2.148908 1.084061 2.156889 3.408880 3.874865 40 H 3.874772 3.409040 2.155654 1.084219 2.150298 41 H 3.394443 3.874152 3.393470 2.147294 1.083386 42 H 8.614362 9.729412 9.748752 8.658673 7.389423 43 H 8.522109 9.738292 9.983908 9.071603 7.754738 31 32 33 34 35 31 C 0.000000 32 H 15.027652 0.000000 33 H 13.451196 4.168852 0.000000 34 H 10.060357 5.527370 6.129800 0.000000 35 H 9.979234 7.856896 7.018959 4.186027 0.000000 36 H 8.635624 6.863030 4.858185 3.969783 5.129612 37 H 6.625759 9.746808 9.768247 4.952411 7.498308 38 H 4.586345 11.770901 11.273526 6.813272 8.471725 39 H 2.674232 14.048648 13.161302 8.985955 9.876572 40 H 2.674198 13.214962 11.196152 8.582518 8.037865 41 H 4.599912 10.737442 8.880691 6.243845 6.209707 42 H 11.057448 5.194252 2.568102 4.800112 6.248362 43 H 11.346475 4.809265 3.515025 4.755777 7.299871 36 37 38 39 40 36 H 0.000000 37 H 5.560256 0.000000 38 H 6.625048 2.241729 0.000000 39 H 8.337369 4.694501 2.459380 0.000000 40 H 6.547082 6.337667 4.959164 4.301962 0.000000 41 H 4.128392 4.792020 4.296550 4.958205 2.482328 42 H 2.486041 7.482677 8.847815 10.699608 8.922325 43 H 3.242728 6.969564 8.557230 10.610776 9.507067 41 42 43 41 H 0.000000 42 H 6.567629 0.000000 43 H 7.121211 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): 0.3277784 0.0637805 0.0619036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4127523939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.009844 -0.006896 0.004669 Rot= 1.000000 0.000141 -0.000043 -0.000371 Ang= 0.05 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 4.11D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1690 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2490 1416. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374045 A.U. after 8 cycles NFock= 8 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 0.000014040 0.000020729 -0.000002801 2 9 0.000002842 0.000010474 -0.000002817 3 9 0.000013799 -0.000002586 -0.000003502 4 8 -0.000004984 0.000016389 0.000017592 5 1 0.000000700 -0.000000418 -0.000017584 6 7 -0.000019780 -0.000030201 0.000048149 7 7 -0.000006095 0.000013782 -0.000012915 8 7 0.000013505 0.000003330 0.000024841 9 7 0.000008197 0.000006820 -0.000006685 10 7 -0.000006197 -0.000008976 0.000005781 11 6 0.000003046 -0.000007846 -0.000064055 12 6 0.000006678 0.000041907 -0.000007936 13 6 0.000019143 0.000012650 0.000004044 14 6 -0.000001819 -0.000057698 0.000002915 15 6 0.000000326 0.000048743 0.000054262 16 6 0.000018416 -0.000020051 -0.000002391 17 6 -0.000003961 -0.000005181 -0.000001441 18 6 -0.000003971 0.000033624 0.000000530 19 6 -0.000006933 -0.000051409 0.000019408 20 6 -0.000004674 0.000012213 -0.000023741 21 6 -0.000006742 0.000015311 -0.000051685 22 6 -0.000005749 -0.000003822 -0.000003357 23 6 -0.000019078 -0.000017431 0.000024250 24 6 -0.000002186 -0.000010336 -0.000009501 25 6 -0.000005119 -0.000020389 -0.000001701 26 6 -0.000013525 -0.000009666 0.000025909 27 6 0.000000427 -0.000033721 -0.000025797 28 6 -0.000007931 0.000012080 0.000022269 29 6 0.000009446 -0.000006931 -0.000023778 30 6 0.000007438 0.000043645 0.000020304 31 6 0.000016665 0.000000904 -0.000024893 32 1 -0.000002238 -0.000002448 0.000003709 33 1 0.000003699 -0.000003425 0.000000947 34 1 -0.000002507 0.000005832 0.000005376 35 1 -0.000005149 -0.000000799 -0.000004754 36 1 0.000003687 -0.000010489 0.000005257 37 1 -0.000000962 -0.000004919 -0.000004416 38 1 -0.000000276 0.000001313 -0.000000822 39 1 -0.000001532 -0.000004986 0.000000486 40 1 0.000000680 0.000002348 0.000000582 41 1 -0.000003174 -0.000002448 0.000006576 42 1 0.000000320 0.000003255 -0.000001098 43 1 -0.000008474 0.000010827 0.000004484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064055 RMS 0.000017833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042570 RMS 0.000009216 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= -6.73D-08 DEPred=-6.22D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.28D-02 DXMaxT set to 3.30D-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 --- 0.00015 0.00148 0.00248 0.00891 0.01125 Eigenvalues --- 0.01323 0.01457 0.01545 0.01697 0.01787 Eigenvalues --- 0.01802 0.01866 0.01875 0.02038 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02345 0.02385 Eigenvalues --- 0.02425 0.02492 0.02521 0.02564 0.02581 Eigenvalues --- 0.02988 0.03239 0.04486 0.04926 0.05622 Eigenvalues --- 0.05822 0.05937 0.06453 0.06858 0.07014 Eigenvalues --- 0.08535 0.09040 0.09510 0.10453 0.12324 Eigenvalues --- 0.12982 0.15123 0.15834 0.15855 0.15981 Eigenvalues --- 0.15996 0.16000 0.16006 0.16073 0.16162 Eigenvalues --- 0.16516 0.17209 0.17794 0.20454 0.21172 Eigenvalues --- 0.22004 0.22437 0.22830 0.22887 0.23668 Eigenvalues --- 0.23796 0.24078 0.24273 0.24588 0.24892 Eigenvalues --- 0.25013 0.25167 0.26023 0.26996 0.27548 Eigenvalues --- 0.29764 0.30129 0.30676 0.31437 0.33164 Eigenvalues --- 0.33315 0.34062 0.34416 0.34735 0.34961 Eigenvalues --- 0.35004 0.35120 0.35238 0.35300 0.35423 Eigenvalues --- 0.35434 0.35448 0.35610 0.35718 0.35880 Eigenvalues --- 0.35988 0.36128 0.37166 0.40268 0.41937 Eigenvalues --- 0.42483 0.42958 0.45741 0.46081 0.46735 Eigenvalues --- 0.46879 0.47713 0.48225 0.48957 0.50345 Eigenvalues --- 0.50875 0.51721 0.51994 0.53416 0.54244 Eigenvalues --- 0.55176 0.56726 0.58355 0.60457 0.62944 Eigenvalues --- 0.65059 0.73354 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.51643033D-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: 1.03916 -0.03916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025629 RMS(Int)= 0.00000003 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 3.29520 -0.00001 -0.00000 -0.00002 -0.00002 3.29518 R2 3.23902 0.00001 -0.00000 0.00003 0.00003 3.23905 R3 2.53569 -0.00000 0.00000 -0.00001 -0.00001 2.53568 R4 2.54983 0.00001 -0.00000 -0.00000 -0.00001 2.54982 R5 1.84799 0.00002 0.00000 0.00004 0.00004 1.84802 R6 2.60640 -0.00001 0.00000 0.00000 0.00001 2.60641 R7 2.56112 -0.00002 -0.00000 -0.00003 -0.00003 2.56110 R8 2.49870 0.00001 0.00000 -0.00000 -0.00000 2.49870 R9 2.55182 0.00003 -0.00000 0.00002 0.00002 2.55184 R10 2.49599 0.00001 0.00000 0.00001 0.00001 2.49600 R11 2.53401 0.00001 -0.00000 0.00001 0.00001 2.53401 R12 2.74941 0.00001 0.00000 0.00000 0.00000 2.74941 R13 2.45749 -0.00000 -0.00000 -0.00001 -0.00001 2.45748 R14 2.60375 0.00002 0.00000 0.00002 0.00002 2.60377 R15 2.18836 0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.86571 0.00001 -0.00000 -0.00000 -0.00001 2.86570 R19 2.05418 0.00000 0.00000 0.00001 0.00001 2.05419 R20 2.06610 -0.00001 0.00000 -0.00000 -0.00000 2.06610 R21 2.94946 0.00001 -0.00000 -0.00003 -0.00004 2.94942 R22 2.77746 -0.00001 0.00000 0.00003 0.00003 2.77749 R23 2.79957 0.00000 0.00000 0.00006 0.00006 2.79963 R24 2.78128 -0.00001 0.00000 0.00007 0.00008 2.78135 R25 2.98109 -0.00002 0.00000 -0.00014 -0.00013 2.98096 R26 2.54472 0.00001 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R28 2.74570 0.00000 0.00000 0.00005 0.00005 2.74575 R29 2.54383 -0.00001 -0.00000 -0.00008 -0.00008 2.54375 R30 2.05714 0.00000 -0.00000 -0.00000 -0.00000 2.05714 R31 2.51863 -0.00001 -0.00000 -0.00007 -0.00007 2.51855 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 2.58554 0.00001 0.00000 0.00000 0.00000 2.58554 R35 2.04114 0.00000 -0.00000 0.00001 0.00001 2.04114 R36 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R37 2.64827 0.00001 0.00000 0.00000 0.00000 2.64827 R38 2.64700 0.00003 -0.00000 0.00002 0.00002 2.64702 R39 2.61853 -0.00003 -0.00000 -0.00002 -0.00002 2.61851 R40 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R41 2.64601 0.00003 -0.00000 0.00002 0.00002 2.64603 R42 2.04858 0.00000 0.00000 0.00001 0.00001 2.04859 R43 2.64374 0.00001 -0.00000 0.00000 0.00000 2.64375 R44 2.71741 -0.00002 0.00000 -0.00001 -0.00001 2.71740 R45 2.62083 -0.00003 0.00000 -0.00002 -0.00002 2.62081 R46 2.04888 0.00000 0.00000 0.00001 0.00001 2.04888 R47 2.04730 -0.00001 -0.00000 -0.00000 -0.00000 2.04730 A1 1.55360 0.00002 -0.00000 0.00003 0.00003 1.55363 A2 1.87034 -0.00000 -0.00000 -0.00002 -0.00002 1.87033 A3 1.79466 0.00004 0.00000 0.00008 0.00008 1.79474 A4 1.79492 0.00002 0.00000 0.00004 0.00004 1.79496 A5 1.91221 -0.00001 0.00000 -0.00001 -0.00001 1.91221 A6 2.09738 0.00001 0.00000 0.00004 0.00004 2.09742 A7 2.27356 0.00000 -0.00000 -0.00003 -0.00003 2.27353 A8 1.94953 -0.00000 0.00000 0.00001 0.00002 1.94954 A9 1.99870 -0.00004 -0.00000 -0.00006 -0.00007 1.99863 A10 2.15948 0.00003 -0.00000 0.00005 0.00005 2.15953 A11 2.12501 0.00001 0.00000 0.00002 0.00002 2.12503 A12 1.92426 -0.00002 -0.00000 -0.00004 -0.00004 1.92422 A13 2.21693 0.00001 -0.00000 0.00000 0.00000 2.21693 A14 2.14198 0.00001 0.00000 0.00004 0.00004 2.14202 A15 1.92406 -0.00000 -0.00000 -0.00001 -0.00001 1.92405 A16 1.88822 -0.00000 -0.00000 -0.00002 -0.00002 1.88820 A17 1.90407 0.00001 -0.00000 0.00003 0.00003 1.90410 A18 1.96315 0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87332 -0.00001 0.00000 0.00000 0.00000 1.87332 A20 1.91045 -0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97939 0.00001 -0.00000 0.00001 0.00001 1.97940 A22 2.00568 -0.00000 0.00000 0.00002 0.00002 2.00570 A23 2.00187 -0.00001 0.00000 0.00005 0.00005 2.00192 A24 2.11743 -0.00000 0.00000 0.00003 0.00004 2.11747 A25 2.10870 0.00000 0.00000 -0.00008 -0.00008 2.10862 A26 2.03222 -0.00001 0.00000 -0.00004 -0.00003 2.03219 A27 2.14744 0.00000 0.00000 -0.00005 -0.00005 2.14740 A28 1.94760 0.00000 0.00000 -0.00004 -0.00004 1.94756 A29 2.07660 -0.00001 -0.00001 -0.00004 -0.00005 2.07656 A30 2.10603 0.00001 0.00000 0.00016 0.00016 2.10619 A31 2.10004 -0.00000 -0.00000 0.00002 0.00002 2.10006 A32 2.08541 0.00000 -0.00000 -0.00001 -0.00001 2.08540 A33 2.09764 -0.00000 0.00000 -0.00001 -0.00001 2.09763 A34 2.10963 0.00001 -0.00000 0.00002 0.00002 2.10966 A35 2.07432 -0.00001 0.00000 -0.00001 -0.00001 2.07432 A36 2.08169 -0.00000 -0.00000 -0.00001 -0.00001 2.08168 A37 2.01781 -0.00002 -0.00000 -0.00015 -0.00016 2.01766 A38 2.06520 0.00001 0.00000 0.00007 0.00007 2.06527 A39 2.18072 0.00002 -0.00000 0.00007 0.00006 2.18078 A40 2.15296 0.00003 0.00000 0.00025 0.00025 2.15321 A41 2.06054 -0.00000 0.00000 0.00007 0.00007 2.06061 A42 2.12893 0.00001 0.00000 0.00008 0.00008 2.12901 A43 2.08522 -0.00001 -0.00001 -0.00018 -0.00018 2.08504 A44 2.18397 -0.00001 0.00000 -0.00003 -0.00003 2.18394 A45 2.03216 0.00000 0.00000 -0.00001 -0.00001 2.03215 A46 2.12851 -0.00000 -0.00001 -0.00002 -0.00003 2.12849 A47 1.93484 0.00000 -0.00000 0.00009 0.00009 1.93494 A48 1.94955 0.00000 0.00000 -0.00001 -0.00000 1.94954 A49 1.99289 -0.00001 -0.00000 -0.00002 -0.00002 1.99287 A50 2.19243 -0.00001 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00002 0.00000 0.00002 0.00002 2.09782 A52 1.93221 -0.00002 0.00000 -0.00004 -0.00004 1.93217 A53 2.10015 0.00001 -0.00001 -0.00001 -0.00002 2.10014 A54 2.25082 0.00002 0.00001 0.00004 0.00005 2.25087 A55 1.99650 0.00001 -0.00000 0.00001 0.00001 1.99651 A56 2.07846 -0.00000 -0.00000 -0.00003 -0.00003 2.07843 A57 2.20821 -0.00000 0.00001 0.00001 0.00002 2.20823 A58 2.11656 -0.00001 0.00000 0.00001 0.00001 2.11657 A59 2.08747 -0.00000 -0.00000 -0.00001 -0.00001 2.08746 A60 2.07916 0.00001 -0.00000 0.00001 0.00000 2.07916 A61 2.10660 -0.00001 0.00000 -0.00000 -0.00000 2.10660 A62 2.10120 0.00000 0.00000 -0.00001 -0.00000 2.10120 A63 2.07536 0.00000 -0.00001 0.00001 0.00000 2.07536 A64 2.08711 -0.00000 0.00000 0.00000 0.00001 2.08711 A65 2.10226 0.00000 -0.00000 0.00001 0.00001 2.10226 A66 2.09382 0.00000 -0.00000 -0.00001 -0.00001 2.09381 A67 2.10001 0.00001 -0.00000 -0.00000 -0.00001 2.10000 A68 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09226 -0.00001 0.00000 0.00000 0.00000 2.09227 A70 2.08731 -0.00000 0.00000 0.00001 0.00001 2.08732 A71 2.09335 0.00000 -0.00000 -0.00001 -0.00001 2.09334 A72 2.10252 0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10616 A74 2.07832 0.00001 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00001 0.00000 2.09870 A76 3.14189 -0.00002 0.00000 -0.00009 -0.00009 3.14180 A77 3.14166 -0.00000 0.00000 -0.00003 -0.00003 3.14163 D1 0.00857 0.00000 -0.00000 0.00000 0.00000 0.00857 D2 3.13775 -0.00000 0.00000 -0.00006 -0.00006 3.13768 D3 -0.00913 -0.00000 0.00001 -0.00001 0.00000 -0.00913 D4 3.13114 0.00000 0.00004 -0.00001 0.00003 3.13118 D5 -0.89788 0.00000 -0.00001 -0.00019 -0.00020 -0.89808 D6 1.64438 0.00000 -0.00001 -0.00009 -0.00010 1.64428 D7 2.86412 -0.00001 -0.00001 -0.00014 -0.00014 2.86398 D8 -0.00675 0.00000 0.00000 0.00001 0.00001 -0.00674 D9 3.13458 -0.00000 0.00000 0.00001 0.00001 3.13459 D10 0.00547 0.00000 -0.00000 -0.00001 -0.00001 0.00546 D11 -3.13121 -0.00000 0.00000 -0.00000 0.00000 -3.13120 D12 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D13 3.13373 0.00000 -0.00000 0.00000 -0.00000 3.13373 D14 0.00514 -0.00000 0.00000 -0.00001 -0.00001 0.00513 D15 -3.13620 -0.00000 0.00000 -0.00001 -0.00001 -3.13621 D16 -0.00275 -0.00000 0.00000 0.00000 0.00001 -0.00275 D17 3.13418 0.00000 -0.00000 -0.00000 -0.00001 3.13417 D18 -3.13701 -0.00000 0.00000 0.00000 0.00001 -3.13700 D19 -0.00008 0.00000 -0.00000 -0.00000 -0.00001 -0.00008 D20 -0.82846 0.00000 0.00001 0.00039 0.00040 -0.82806 D21 -2.98174 0.00000 0.00001 0.00040 0.00041 -2.98133 D22 1.22448 0.00000 0.00001 0.00040 0.00041 1.22489 D23 2.30513 0.00000 0.00001 0.00039 0.00040 2.30553 D24 0.15186 0.00000 0.00001 0.00040 0.00041 0.15227 D25 -1.92511 -0.00000 0.00001 0.00040 0.00041 -1.92470 D26 -0.00544 -0.00000 -0.00001 0.00000 -0.00000 -0.00544 D27 -3.13535 0.00000 -0.00001 0.00007 0.00006 -3.13529 D28 -0.00190 -0.00000 0.00001 -0.00001 0.00000 -0.00190 D29 -3.13773 -0.00000 -0.00000 -0.00006 -0.00006 -3.13779 D30 1.20816 0.00000 -0.00000 -0.00015 -0.00016 1.20800 D31 -1.29137 -0.00000 -0.00000 -0.00025 -0.00025 -1.29162 D32 -2.59586 0.00001 -0.00001 -0.00016 -0.00017 -2.59603 D33 -2.96602 -0.00000 -0.00001 -0.00018 -0.00019 -2.96621 D34 0.81764 -0.00001 -0.00001 -0.00028 -0.00029 0.81735 D35 -0.48685 0.00000 -0.00001 -0.00019 -0.00020 -0.48706 D36 -0.86368 -0.00000 -0.00001 -0.00018 -0.00019 -0.86387 D37 2.91998 -0.00001 -0.00000 -0.00028 -0.00028 2.91969 D38 1.61548 0.00000 -0.00001 -0.00019 -0.00020 1.61529 D39 -0.03992 -0.00000 0.00001 0.00005 0.00006 -0.03986 D40 -2.56099 0.00001 0.00000 0.00028 0.00028 -2.56071 D41 2.45070 0.00001 0.00001 0.00014 0.00015 2.45086 D42 -0.07037 0.00001 0.00000 0.00038 0.00038 -0.06999 D43 0.07400 0.00000 -0.00002 0.00001 -0.00000 0.07400 D44 2.66986 -0.00000 0.00000 -0.00010 -0.00010 2.66975 D45 -2.39727 -0.00001 -0.00001 0.00004 0.00002 -2.39725 D46 0.19858 -0.00001 0.00000 -0.00008 -0.00008 0.19851 D47 -2.87079 0.00000 -0.00002 0.00004 0.00002 -2.87077 D48 0.28580 0.00000 -0.00001 0.00008 0.00007 0.28587 D49 -0.28098 -0.00000 -0.00001 -0.00017 -0.00018 -0.28117 D50 2.87560 -0.00000 -0.00000 -0.00013 -0.00013 2.87547 D51 2.29863 0.00001 -0.00002 0.00002 -0.00000 2.29863 D52 -0.82797 0.00001 -0.00001 0.00006 0.00005 -0.82792 D53 0.06255 -0.00000 0.00002 0.00017 0.00019 0.06274 D54 3.06731 -0.00001 0.00002 -0.00008 -0.00006 3.06725 D55 -2.48475 0.00000 0.00001 0.00039 0.00041 -2.48434 D56 0.52002 0.00000 0.00001 0.00015 0.00016 0.52018 D57 1.22957 -0.00000 0.00003 0.00027 0.00030 1.22987 D58 -2.04885 -0.00000 0.00002 0.00003 0.00005 -2.04880 D59 -0.20628 0.00000 0.00001 0.00002 0.00003 -0.20625 D60 -2.55814 -0.00000 0.00001 -0.00006 -0.00005 -2.55820 D61 2.32144 0.00001 -0.00000 0.00015 0.00015 2.32160 D62 -0.03042 0.00001 0.00000 0.00007 0.00007 -0.03035 D63 3.13403 -0.00000 0.00000 -0.00002 -0.00001 3.13401 D64 -0.20997 -0.00000 0.00000 0.00003 0.00003 -0.20994 D65 -0.02267 -0.00000 -0.00000 -0.00006 -0.00006 -0.02273 D66 2.91652 -0.00000 -0.00000 -0.00002 -0.00002 2.91651 D67 -2.83375 0.00000 0.00000 0.00011 0.00011 -2.83364 D68 0.50791 -0.00000 0.00001 0.00020 0.00020 0.50812 D69 0.50613 -0.00000 0.00000 0.00006 0.00006 0.50619 D70 -2.43539 -0.00000 0.00001 0.00015 0.00016 -2.43524 D71 -0.27048 0.00000 -0.00000 -0.00005 -0.00006 -0.27053 D72 2.65604 0.00000 -0.00001 -0.00016 -0.00016 2.65588 D73 2.74729 -0.00001 -0.00001 -0.00031 -0.00032 2.74698 D74 -0.25192 -0.00000 -0.00000 -0.00006 -0.00006 -0.25197 D75 -0.11359 -0.00000 0.00009 0.00021 0.00029 -0.11330 D76 3.01490 -0.00000 0.00009 0.00014 0.00023 3.01513 D77 1.20582 0.00000 0.00008 0.00020 0.00027 1.20609 D78 -1.94888 -0.00000 0.00008 0.00013 0.00021 -1.94867 D79 -2.73131 0.00000 0.00007 0.00032 0.00039 -2.73092 D80 0.39718 0.00000 0.00007 0.00025 0.00032 0.39750 D81 0.00831 0.00000 -0.00002 0.00001 -0.00000 0.00831 D82 -3.13955 0.00000 0.00000 0.00007 0.00007 -3.13949 D83 -3.13182 -0.00000 -0.00005 0.00001 -0.00004 -3.13186 D84 0.00350 0.00000 -0.00004 0.00007 0.00003 0.00354 D85 -3.05488 0.00000 -0.00042 0.00014 -0.00028 -3.05517 D86 0.08803 -0.00000 -0.00042 0.00011 -0.00031 0.08773 D87 0.09324 -0.00000 -0.00044 0.00008 -0.00036 0.09289 D88 -3.04702 -0.00000 -0.00043 0.00005 -0.00038 -3.04741 D89 -3.13511 -0.00000 -0.00002 -0.00004 -0.00006 -3.13517 D90 0.01249 -0.00000 -0.00005 -0.00002 -0.00007 0.01242 D91 0.00516 -0.00000 -0.00002 -0.00001 -0.00003 0.00513 D92 -3.13042 -0.00000 -0.00006 0.00002 -0.00004 -3.13046 D93 3.13627 0.00000 0.00002 0.00004 0.00005 3.13633 D94 -0.00417 0.00000 0.00001 0.00003 0.00005 -0.00413 D95 -0.00402 0.00000 0.00002 0.00000 0.00002 -0.00400 D96 3.13872 0.00000 0.00002 0.00000 0.00002 3.13874 D97 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D98 -3.14135 0.00000 -0.00000 0.00002 0.00002 -3.14133 D99 3.13304 0.00000 0.00004 -0.00002 0.00002 3.13306 D100 -0.00567 0.00000 0.00003 -0.00000 0.00002 -0.00565 D101 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00108 D102 -3.14105 0.00000 -0.00000 0.00002 0.00002 -3.14103 D103 3.13763 -0.00000 0.00002 -0.00001 0.00001 3.13764 D104 -0.00232 0.00000 0.00001 0.00001 0.00002 -0.00231 D105 0.00222 -0.00000 -0.00001 -0.00001 -0.00002 0.00220 D106 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14057 D107 -3.14101 -0.00000 -0.00000 -0.00003 -0.00003 -3.14104 D108 -0.00060 -0.00000 0.00000 -0.00002 -0.00002 -0.00062 D109 0.00037 0.00000 -0.00000 0.00001 0.00000 0.00037 D110 3.14080 0.00000 -0.00000 0.00001 0.00001 3.14081 D111 -3.14003 0.00000 -0.00001 0.00000 -0.00000 -3.14003 D112 0.00040 0.00000 -0.00000 0.00001 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001388 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-3.258200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644647 5.301503 7.296019 2 9 0 -1.111526 7.923290 3.842461 3 9 0 3.889773 9.620156 3.884389 4 8 0 3.114448 5.624356 4.903481 5 1 0 3.256457 5.387444 3.965367 6 7 0 5.256504 7.456954 0.950464 7 7 0 4.349289 6.052855 2.457859 8 7 0 4.951277 7.087878 3.082238 9 7 0 2.054136 7.542467 8.479251 10 7 0 -0.390629 9.413316 15.446657 11 6 0 4.555557 6.320146 1.180912 12 6 0 5.483732 7.914163 2.170169 13 6 0 4.939519 7.172631 4.534645 14 6 0 3.539586 6.926695 5.063196 15 6 0 2.419792 8.005357 4.927050 16 6 0 1.063720 7.509960 4.594642 17 6 0 0.117664 8.361415 4.154922 18 6 0 0.346838 9.792551 4.257381 19 6 0 1.634614 10.180761 4.203608 20 6 0 2.659719 9.344622 4.365727 21 6 0 3.075322 7.577483 6.296564 22 6 0 2.295538 6.917753 7.364530 23 6 0 1.007164 5.523190 8.871574 24 6 0 1.323097 6.765129 9.350923 25 6 0 0.953096 7.318311 10.667485 26 6 0 0.300266 6.534525 11.628435 27 6 0 -0.048606 7.068440 12.858582 28 6 0 0.257841 8.404516 13.144246 29 6 0 0.913237 9.197155 12.195873 30 6 0 1.256419 8.652511 10.967456 31 6 0 -0.101429 8.963200 14.419630 32 1 0 4.187387 5.673210 0.397907 33 1 0 6.011641 8.817851 2.438261 34 1 0 0.834209 6.459164 4.721295 35 1 0 -0.484294 10.428724 4.556602 36 1 0 3.702627 8.371396 6.689636 37 1 0 0.442095 4.735059 9.347197 38 1 0 0.064832 5.496272 11.421745 39 1 0 -0.553308 6.458404 13.599073 40 1 0 1.148373 10.230707 12.423952 41 1 0 1.763504 9.256959 10.225006 42 1 0 5.326555 8.147300 4.820752 43 1 0 5.584320 6.390221 4.943840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137832 0.000000 3 F 5.943952 5.281486 0.000000 4 O 2.826445 4.926430 4.195961 0.000000 5 H 3.701157 5.052217 4.280595 0.977932 0.000000 6 N 7.612986 7.009489 3.892983 4.855220 4.168057 7 N 5.593516 5.936005 3.869338 2.772997 1.977280 8 N 5.646317 6.167126 2.860536 2.971997 2.558087 9 N 2.567029 5.627278 5.366480 4.193989 5.144400 10 N 9.353195 11.721656 12.330882 11.738840 12.701532 11 C 6.848764 6.462952 4.317653 4.051967 3.211041 12 C 6.916568 6.803975 2.896492 4.281089 3.816779 13 C 4.688549 6.136591 2.741382 2.421586 2.518664 14 C 3.349260 4.910828 2.960903 1.379253 1.911723 15 C 3.677457 3.695034 2.419826 2.480377 2.911754 16 C 3.537258 2.338443 3.597771 2.802921 3.115951 17 C 4.643407 1.341824 3.985777 4.127051 4.328101 18 C 5.575584 2.406890 3.566683 5.044895 5.287355 19 C 5.776700 3.573218 2.345617 4.841545 5.065868 20 C 5.095468 4.064023 1.349309 3.786336 4.021895 21 C 2.868070 4.865377 3.264112 2.399358 3.203680 22 C 1.743737 5.002415 4.685716 2.898319 3.849613 23 C 1.714031 5.961652 7.068703 4.494067 5.398945 24 C 2.543271 6.132852 6.679970 4.928494 5.885585 25 C 3.989052 7.156089 7.741637 6.384721 7.345209 26 C 4.700801 8.033879 9.076118 7.346635 8.293219 27 C 6.077111 9.118717 10.127103 8.681816 9.635272 28 C 6.764146 9.414348 10.020661 9.154218 10.116632 29 C 6.302351 8.689182 8.838522 8.413633 9.367274 30 C 4.985922 7.543505 7.618446 7.028072 7.980605 31 C 8.197721 10.676057 11.285060 10.585218 11.547859 32 H 7.361226 6.708673 5.274705 4.631822 3.697981 33 H 7.418434 7.315157 2.690224 4.966835 4.657337 34 H 2.937038 2.588803 4.475349 2.435074 2.754504 35 H 6.190734 2.679667 4.498678 6.012755 6.305337 36 H 3.745294 5.610996 3.076334 3.329044 4.065056 37 H 2.444242 6.548334 8.098945 5.261077 6.108218 38 H 4.422145 8.044860 9.404697 7.197523 8.111467 39 H 6.774800 9.881749 11.140589 9.474249 10.414872 40 H 7.130150 9.169149 8.989560 9.035564 9.972406 41 H 4.923284 7.126103 6.697488 6.583274 7.509004 42 H 5.270859 6.515836 2.260624 3.356414 3.554405 43 H 4.715833 6.956845 3.798211 2.586203 2.716968 6 7 8 9 10 6 N 0.000000 7 N 2.250949 0.000000 8 N 2.184912 1.350375 0.000000 9 N 8.181999 6.613913 6.142299 0.000000 10 N 15.679830 14.229139 13.668302 7.617197 0.000000 11 C 1.355274 1.320827 2.088313 7.811334 15.412461 12 C 1.322253 2.198680 1.340942 7.190606 14.595229 13 C 3.609387 2.432141 1.454925 4.901238 12.349217 14 C 4.488156 2.864786 2.437836 3.775602 11.377440 15 C 4.915376 3.692171 3.263973 3.600848 10.979205 16 C 5.555383 4.181382 4.192686 4.009011 11.113241 17 C 6.123257 5.110393 5.112374 4.808370 11.352011 18 C 6.363610 5.765693 5.467822 5.079560 11.219963 19 C 5.578544 5.239914 4.671579 5.041599 11.449748 20 C 4.687281 4.162972 3.462871 4.531619 11.493318 21 C 5.775195 4.322400 3.753773 2.410014 9.955265 22 C 7.085076 5.389004 5.041817 1.300441 8.874915 23 C 9.194581 7.251626 7.177791 2.308147 7.766507 24 C 9.301507 7.561714 7.250122 1.377855 6.863506 25 C 10.628219 8.974044 8.577559 2.459857 5.388426 26 C 11.808228 10.036238 9.745542 3.742909 4.831521 27 C 13.042178 11.337898 10.980715 4.881061 3.509068 28 C 13.212601 11.682000 11.180603 5.072670 2.596014 29 C 12.179963 10.794536 10.188875 4.225272 3.509186 30 C 10.852196 9.420048 8.847413 2.838963 4.832684 31 C 14.573766 13.090568 12.553212 6.477116 1.158027 32 H 2.151761 2.100891 3.128969 8.564637 16.168225 33 H 2.153093 3.226298 2.128822 7.333623 14.510755 34 H 5.896732 4.200478 4.475717 4.096828 11.191990 35 H 7.402189 6.849560 6.548315 5.491929 10.937693 36 H 6.015715 4.868443 4.027389 2.570481 9.722436 37 H 10.054470 8.029056 8.069584 3.351648 7.731943 38 H 11.850969 9.950760 9.795812 4.099087 5.634767 39 H 13.954868 12.178940 11.886990 5.846925 3.488773 40 H 12.498455 11.270463 10.564425 4.858777 3.489040 41 H 10.072646 8.790970 8.117016 2.464064 5.650697 42 H 3.931999 3.305301 2.070178 4.945621 12.132553 43 H 4.146376 2.796287 2.086392 5.127281 12.455854 11 12 13 14 15 11 C 0.000000 12 C 2.093091 0.000000 13 C 3.481621 2.537082 0.000000 14 C 4.058600 3.622762 1.516464 0.000000 15 C 4.629793 4.122674 2.682618 1.560764 0.000000 16 C 5.026145 5.057465 3.890913 2.586435 1.481500 17 C 5.718952 5.738812 4.980731 3.820070 2.454130 18 C 6.263831 5.854270 5.294674 4.365330 2.817740 19 C 5.707272 4.907958 4.481164 3.867396 2.423273 20 C 4.783797 3.852497 3.153342 2.665895 1.471828 21 C 5.471919 4.789669 2.596824 1.469784 1.577455 22 C 6.610746 6.175662 3.881217 2.616080 2.672008 23 C 8.507204 8.406262 6.082189 4.784008 4.869901 24 C 8.797494 8.378210 6.036647 4.829445 4.723512 25 C 10.196525 9.648113 7.316045 6.184767 5.964547 26 C 11.282917 10.873386 8.500101 7.331396 7.180829 27 C 12.574826 12.064998 9.704647 8.582730 8.359426 28 C 12.881628 12.164734 9.877291 8.846309 8.506214 29 C 11.952952 11.092802 8.888423 7.932704 7.518370 30 C 10.587761 9.788135 7.558858 6.561370 6.185366 31 C 14.280648 13.503473 11.239672 10.244374 9.868287 32 H 1.080357 3.137402 4.463918 4.873991 5.392257 33 H 3.152719 1.080376 2.872459 4.071586 4.444727 34 H 5.138295 5.499394 4.171024 2.766685 2.224213 35 H 7.326377 6.901841 6.326165 5.358400 3.800480 36 H 5.939795 4.879240 2.758791 2.181525 2.210511 37 H 9.280156 9.329231 7.023477 5.722795 5.843273 38 H 11.212495 10.991012 8.602610 7.385877 7.349994 39 H 13.428714 13.007111 10.622859 9.477989 9.297117 40 H 12.381735 11.371095 9.271774 8.415173 7.922893 41 H 9.910403 8.973494 6.841908 5.935393 5.483207 42 H 4.145042 2.665455 1.087030 2.177594 2.912167 43 H 3.901653 3.166350 1.093332 2.117307 3.552912 16 17 18 19 20 16 C 0.000000 17 C 1.346608 0.000000 18 C 2.416172 1.452986 0.000000 19 C 2.758986 2.369288 1.346093 0.000000 20 C 2.442458 2.733712 2.358347 1.332761 0.000000 21 C 2.635837 3.734826 4.063178 3.637741 2.650214 22 C 3.088747 4.138705 4.660072 4.590802 3.874937 23 C 4.716206 5.576158 6.320937 6.623938 6.134895 24 C 4.821230 5.567731 6.005209 6.185340 5.769967 25 C 6.076873 6.648270 6.897742 7.102097 6.835982 26 C 7.142030 7.695731 8.059116 8.378758 8.136990 27 C 8.350145 8.800746 9.030937 9.350312 9.200251 28 C 8.633968 8.990521 8.995050 9.218761 9.149602 29 C 7.787682 8.123319 7.980913 8.084811 8.023910 30 C 6.477292 6.913185 6.866741 6.944654 6.784622 31 C 9.999993 10.284667 10.205884 10.433762 10.433138 32 H 5.544684 6.156643 6.827469 6.427910 5.617529 33 H 5.553600 6.155829 6.029032 4.912468 3.902306 34 H 1.083000 2.110160 3.400620 3.841736 3.432898 35 H 3.304085 2.190312 1.088590 2.162374 3.331145 36 H 3.477772 4.390540 4.381423 3.705511 2.726789 37 H 5.538346 6.341565 7.175899 7.585135 7.140096 38 H 7.187632 7.811438 8.358568 8.747008 8.445746 39 H 9.208710 9.657311 9.959619 10.340102 10.193551 40 H 8.289013 8.540110 8.217501 8.234864 8.246472 41 H 5.936557 6.352693 6.156813 6.093214 5.928072 42 H 4.316142 5.255637 5.274639 4.259842 2.958486 43 H 4.670286 5.864497 6.283176 5.524157 4.197141 21 22 23 24 25 21 C 0.000000 22 C 1.477788 0.000000 23 C 3.889482 2.424025 0.000000 24 C 3.613768 2.216911 1.368211 0.000000 25 C 4.865794 3.587772 2.539818 1.475210 0.000000 26 C 6.100619 4.723226 3.020395 2.507274 1.401404 27 C 7.285474 5.975142 4.404394 3.778523 2.422138 28 C 7.450700 6.306171 5.207615 4.267512 2.792413 29 C 6.488436 5.517999 4.955583 3.765166 2.422316 30 C 5.126531 4.131613 3.774586 2.485927 1.400742 31 C 8.831543 7.726819 6.621448 5.705486 4.230399 32 H 6.297389 7.325422 9.052036 9.463242 10.891796 33 H 5.004697 6.456618 8.791308 8.601222 9.775358 34 H 2.958834 3.054910 4.258024 4.665413 6.009113 35 H 4.881383 5.285720 6.701320 6.298739 7.005973 36 H 1.085502 2.132711 4.487611 3.914679 4.948958 37 H 4.931493 3.482869 1.080126 2.212999 2.945755 38 H 6.297775 4.843311 2.718840 2.735239 2.162811 39 H 8.230792 6.869968 5.065466 4.654219 3.406304 40 H 6.949648 6.155437 5.899157 4.635112 3.406665 41 H 4.469246 3.733265 4.042878 2.677162 2.147302 42 H 2.751502 4.143628 6.477055 6.201655 7.348377 43 H 3.087803 4.117538 6.093373 6.141739 7.420896 26 27 28 29 30 26 C 0.000000 27 C 1.385654 0.000000 28 C 2.407561 1.400219 0.000000 29 C 2.790577 2.428116 1.399010 0.000000 30 C 2.415986 2.790829 2.407711 1.386875 0.000000 31 C 3.721638 2.455559 1.437987 2.455478 3.722604 32 H 11.915383 13.234755 13.615084 12.740889 11.365833 33 H 11.058603 12.180728 12.161216 11.015834 9.766609 34 H 6.928157 8.207680 8.663873 7.960663 6.633517 35 H 8.111175 8.966840 8.854141 7.863099 6.876341 36 H 6.272312 7.336575 7.316395 6.227458 4.935859 37 H 2.908993 4.244441 5.283602 5.314813 4.316804 38 H 1.084491 2.132858 3.385580 3.874997 3.404131 39 H 2.148906 1.084065 2.156892 3.408883 3.874871 40 H 3.874777 3.409046 2.155654 1.084223 2.150293 41 H 3.394456 3.874155 3.393470 2.147289 1.083386 42 H 8.614475 9.729491 9.748773 8.658637 7.389399 43 H 8.522081 9.738222 9.983758 9.071377 7.754523 31 32 33 34 35 31 C 0.000000 32 H 15.027531 0.000000 33 H 13.451541 4.168898 0.000000 34 H 10.059985 5.527496 6.130371 0.000000 35 H 9.978661 7.857115 7.019932 4.186046 0.000000 36 H 8.635617 6.863020 4.858504 3.969738 5.129594 37 H 6.625871 9.746647 9.768441 4.952298 7.498388 38 H 4.586343 11.770802 11.273882 6.812865 8.471176 39 H 2.674231 14.048541 13.161660 8.985552 9.875956 40 H 2.674193 13.214846 11.196498 8.582201 8.037414 41 H 4.599906 10.737334 8.881041 6.243563 6.209383 42 H 11.057448 5.194264 2.568121 4.800090 6.248250 43 H 11.346301 4.809473 3.514814 4.755821 7.299831 36 37 38 39 40 36 H 0.000000 37 H 5.560274 0.000000 38 H 6.625161 2.241768 0.000000 39 H 8.337437 4.694592 2.459381 0.000000 40 H 6.547033 6.337776 4.959169 4.301965 0.000000 41 H 4.128349 4.792103 4.296562 4.958211 2.482325 42 H 2.485978 7.482649 8.847983 10.699724 8.922244 43 H 3.242472 6.969332 8.557286 10.610758 9.506789 41 42 43 41 H 0.000000 42 H 6.567544 0.000000 43 H 7.120923 1.780147 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277788 0.0637810 0.0619033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4131710881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000352 -0.000294 0.000184 Rot= 1.000000 0.000006 -0.000002 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3110 2926. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374050 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008111 0.000010005 -0.000004532 2 9 0.000000986 0.000007910 -0.000001014 3 9 0.000010155 -0.000002175 -0.000001212 4 8 -0.000002656 0.000011497 0.000013434 5 1 0.000001826 0.000004111 -0.000003359 6 7 -0.000006365 -0.000012417 0.000018626 7 7 -0.000005925 0.000010112 -0.000005800 8 7 0.000012523 -0.000001480 0.000011210 9 7 0.000007419 0.000008469 -0.000000021 10 7 -0.000005198 -0.000004022 0.000010329 11 6 0.000008858 0.000003576 -0.000033818 12 6 -0.000006649 0.000022707 -0.000012380 13 6 0.000013262 0.000010982 0.000001748 14 6 -0.000003853 -0.000057350 0.000004537 15 6 0.000006148 0.000051022 0.000036592 16 6 0.000012559 -0.000013334 -0.000001534 17 6 -0.000001170 -0.000005944 -0.000001306 18 6 -0.000006772 0.000025733 0.000000249 19 6 -0.000000052 -0.000024970 0.000013572 20 6 -0.000009191 -0.000006371 -0.000013740 21 6 -0.000007041 0.000008622 -0.000042316 22 6 -0.000005042 -0.000005199 -0.000000581 23 6 -0.000011612 -0.000012597 0.000014221 24 6 -0.000000802 -0.000006923 -0.000007151 25 6 -0.000003550 -0.000013751 -0.000002293 26 6 -0.000009662 -0.000011110 0.000016591 27 6 -0.000001928 -0.000025767 -0.000012569 28 6 -0.000005092 0.000008657 0.000016102 29 6 0.000007898 -0.000001007 -0.000015749 30 6 0.000005188 0.000032232 0.000014486 31 6 0.000011880 -0.000006286 -0.000026832 32 1 -0.000001306 0.000000123 0.000005177 33 1 0.000002879 -0.000004814 0.000002304 34 1 -0.000001362 0.000006250 0.000002994 35 1 -0.000004208 -0.000002286 -0.000003950 36 1 0.000001441 -0.000008833 0.000004272 37 1 0.000000369 -0.000001499 -0.000003803 38 1 -0.000000520 0.000001477 -0.000000907 39 1 -0.000000793 -0.000004108 -0.000001494 40 1 0.000000531 -0.000000163 0.000000027 41 1 -0.000003118 -0.000003068 0.000006541 42 1 -0.000000135 0.000002238 -0.000000545 43 1 -0.000008030 0.000009748 0.000003897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057350 RMS 0.000012823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026410 RMS 0.000006364 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= -4.82D-08 DEPred=-3.26D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.92D-03 DXMaxT set to 3.30D-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 --- 0.00014 0.00168 0.00256 0.00847 0.01045 Eigenvalues --- 0.01353 0.01458 0.01545 0.01684 0.01790 Eigenvalues --- 0.01802 0.01868 0.01879 0.02024 0.02074 Eigenvalues --- 0.02096 0.02144 0.02150 0.02180 0.02182 Eigenvalues --- 0.02204 0.02207 0.02213 0.02326 0.02393 Eigenvalues --- 0.02425 0.02470 0.02521 0.02527 0.02583 Eigenvalues --- 0.02835 0.03202 0.04412 0.04864 0.05640 Eigenvalues --- 0.05807 0.05990 0.06466 0.06761 0.07034 Eigenvalues --- 0.08499 0.08851 0.09326 0.10358 0.12550 Eigenvalues --- 0.13049 0.15242 0.15821 0.15874 0.15985 Eigenvalues --- 0.15998 0.16003 0.16006 0.16075 0.16215 Eigenvalues --- 0.16437 0.16891 0.17787 0.20430 0.20943 Eigenvalues --- 0.22011 0.22454 0.22851 0.22997 0.23661 Eigenvalues --- 0.23834 0.24115 0.24278 0.24599 0.24796 Eigenvalues --- 0.25018 0.25474 0.26035 0.26655 0.27585 Eigenvalues --- 0.29737 0.30291 0.30586 0.31120 0.32552 Eigenvalues --- 0.33352 0.34011 0.34418 0.34746 0.34963 Eigenvalues --- 0.35025 0.35158 0.35245 0.35300 0.35424 Eigenvalues --- 0.35433 0.35478 0.35563 0.35711 0.35888 Eigenvalues --- 0.35980 0.36153 0.37478 0.40107 0.41931 Eigenvalues --- 0.42488 0.43910 0.45735 0.46098 0.46706 Eigenvalues --- 0.46832 0.47790 0.48195 0.48871 0.50312 Eigenvalues --- 0.50701 0.51685 0.51866 0.53606 0.54138 Eigenvalues --- 0.54966 0.56899 0.58083 0.59065 0.63985 Eigenvalues --- 0.65827 0.68965 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.52497600D-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: 1.54368 -0.26790 -0.27578 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00172982 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000208 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 3.29518 -0.00001 -0.00001 -0.00001 -0.00003 3.29516 R2 3.23905 0.00000 0.00001 0.00001 0.00002 3.23907 R3 2.53568 -0.00000 0.00000 0.00000 0.00001 2.53569 R4 2.54982 0.00001 -0.00001 0.00001 -0.00000 2.54982 R5 1.84802 0.00000 0.00003 -0.00001 0.00002 1.84805 R6 2.60641 -0.00001 0.00001 -0.00003 -0.00002 2.60639 R7 2.56110 -0.00001 -0.00002 -0.00001 -0.00003 2.56107 R8 2.49870 0.00000 0.00000 0.00000 0.00000 2.49870 R9 2.55184 0.00001 0.00001 0.00000 0.00001 2.55185 R10 2.49600 0.00001 0.00001 0.00001 0.00002 2.49602 R11 2.53401 0.00001 -0.00000 0.00001 0.00000 2.53402 R12 2.74941 0.00001 0.00000 0.00001 0.00002 2.74943 R13 2.45748 0.00000 -0.00002 0.00000 -0.00001 2.45746 R14 2.60377 0.00001 0.00001 0.00002 0.00003 2.60380 R15 2.18835 0.00001 -0.00000 0.00001 0.00000 2.18836 R16 2.04158 -0.00000 0.00001 -0.00000 0.00000 2.04158 R17 2.04162 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86570 0.00001 -0.00001 0.00002 0.00001 2.86571 R19 2.05419 0.00000 0.00001 -0.00001 -0.00000 2.05419 R20 2.06610 -0.00001 0.00001 -0.00002 -0.00001 2.06609 R21 2.94942 0.00001 -0.00006 0.00017 0.00011 2.94953 R22 2.77749 -0.00001 0.00003 -0.00003 0.00000 2.77749 R23 2.79963 0.00000 0.00004 -0.00003 0.00001 2.79964 R24 2.78135 -0.00002 0.00006 -0.00003 0.00003 2.78139 R25 2.98096 -0.00001 -0.00006 -0.00011 -0.00018 2.98078 R26 2.54472 0.00001 -0.00001 0.00002 0.00001 2.54473 R27 2.04657 -0.00000 0.00000 -0.00001 -0.00000 2.04657 R28 2.74575 0.00000 0.00003 -0.00002 0.00000 2.74575 R29 2.54375 -0.00000 -0.00006 0.00002 -0.00004 2.54371 R30 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R31 2.51855 -0.00000 -0.00005 0.00000 -0.00005 2.51851 R32 2.79261 0.00001 0.00002 0.00003 0.00004 2.79266 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 2.04114 R36 2.78774 0.00000 0.00001 0.00000 0.00002 2.78776 R37 2.64827 0.00001 0.00001 0.00001 0.00002 2.64829 R38 2.64702 0.00003 0.00001 0.00003 0.00004 2.64706 R39 2.61851 -0.00002 -0.00002 -0.00002 -0.00003 2.61847 R40 2.04939 -0.00000 -0.00000 -0.00000 -0.00001 2.04938 R41 2.64603 0.00002 0.00001 0.00002 0.00003 2.64606 R42 2.04859 0.00000 0.00001 -0.00000 0.00001 2.04859 R43 2.64375 0.00001 -0.00001 0.00001 0.00000 2.64375 R44 2.71740 -0.00002 0.00000 -0.00003 -0.00003 2.71737 R45 2.62081 -0.00002 -0.00000 -0.00002 -0.00002 2.62079 R46 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R47 2.04730 -0.00001 -0.00000 -0.00001 -0.00002 2.04729 A1 1.55363 0.00001 0.00001 0.00002 0.00003 1.55366 A2 1.87033 -0.00001 -0.00001 -0.00002 -0.00003 1.87030 A3 1.79474 0.00001 0.00004 0.00002 0.00006 1.79480 A4 1.79496 0.00001 0.00002 0.00002 0.00004 1.79499 A5 1.91221 -0.00001 -0.00000 -0.00001 -0.00001 1.91220 A6 2.09742 0.00001 0.00004 0.00000 0.00004 2.09746 A7 2.27353 0.00000 -0.00004 0.00001 -0.00003 2.27350 A8 1.94954 -0.00001 0.00003 -0.00001 0.00002 1.94956 A9 1.99863 -0.00001 -0.00004 -0.00002 -0.00006 1.99857 A10 2.15953 0.00001 0.00002 0.00004 0.00006 2.15958 A11 2.12503 -0.00000 0.00002 -0.00002 0.00000 2.12503 A12 1.92422 -0.00000 -0.00003 -0.00001 -0.00003 1.92419 A13 2.21693 0.00000 -0.00001 0.00001 0.00000 2.21693 A14 2.14202 -0.00000 0.00004 -0.00001 0.00003 2.14205 A15 1.92405 0.00001 -0.00001 0.00001 -0.00000 1.92404 A16 1.88820 -0.00001 -0.00002 0.00001 -0.00001 1.88818 A17 1.90410 0.00000 0.00001 0.00003 0.00004 1.90414 A18 1.96315 -0.00000 -0.00000 0.00002 0.00002 1.96317 A19 1.87332 -0.00001 0.00002 -0.00005 -0.00004 1.87329 A20 1.91045 0.00000 0.00000 -0.00001 -0.00001 1.91044 A21 1.97940 0.00001 -0.00002 0.00002 0.00000 1.97940 A22 2.00570 0.00000 0.00001 0.00000 0.00002 2.00572 A23 2.00192 -0.00001 0.00004 0.00003 0.00006 2.00198 A24 2.11747 -0.00001 0.00003 -0.00002 0.00001 2.11747 A25 2.10862 -0.00000 -0.00004 0.00001 -0.00003 2.10859 A26 2.03219 -0.00000 0.00001 -0.00012 -0.00011 2.03207 A27 2.14740 0.00000 -0.00002 -0.00009 -0.00011 2.14729 A28 1.94756 -0.00000 -0.00002 0.00001 -0.00001 1.94755 A29 2.07656 -0.00001 -0.00007 0.00004 -0.00004 2.07652 A30 2.10619 0.00001 0.00009 0.00016 0.00025 2.10644 A31 2.10006 0.00000 0.00001 0.00002 0.00003 2.10009 A32 2.08540 0.00000 -0.00002 0.00001 -0.00001 2.08539 A33 2.09763 -0.00000 0.00001 -0.00003 -0.00002 2.09761 A34 2.10966 0.00001 0.00001 -0.00000 0.00001 2.10967 A35 2.07432 -0.00001 0.00000 -0.00001 -0.00001 2.07430 A36 2.08168 0.00000 -0.00001 0.00001 0.00000 2.08169 A37 2.01766 -0.00002 -0.00010 -0.00000 -0.00010 2.01755 A38 2.06527 0.00000 0.00006 -0.00001 0.00005 2.06532 A39 2.18078 0.00001 0.00003 0.00002 0.00005 2.18083 A40 2.15321 0.00002 0.00017 0.00000 0.00017 2.15339 A41 2.06061 -0.00001 0.00006 -0.00002 0.00004 2.06065 A42 2.12901 0.00001 0.00006 -0.00001 0.00004 2.12905 A43 2.08504 -0.00000 -0.00014 0.00004 -0.00009 2.08495 A44 2.18394 -0.00001 -0.00002 -0.00003 -0.00005 2.18389 A45 2.03215 0.00000 0.00001 -0.00003 -0.00002 2.03213 A46 2.12849 0.00000 -0.00009 0.00000 -0.00009 2.12840 A47 1.93494 -0.00000 0.00005 0.00003 0.00008 1.93502 A48 1.94954 0.00000 0.00003 -0.00001 0.00003 1.94957 A49 1.99287 -0.00000 -0.00002 -0.00000 -0.00002 1.99285 A50 2.19243 -0.00001 -0.00000 -0.00002 -0.00003 2.19240 A51 2.09782 0.00001 0.00002 0.00003 0.00004 2.09786 A52 1.93217 -0.00001 -0.00000 -0.00002 -0.00002 1.93215 A53 2.10014 0.00000 -0.00007 -0.00000 -0.00007 2.10006 A54 2.25087 0.00001 0.00008 0.00002 0.00010 2.25097 A55 1.99651 0.00001 -0.00002 0.00002 -0.00000 1.99650 A56 2.07843 0.00000 -0.00004 0.00001 -0.00002 2.07841 A57 2.20823 -0.00001 0.00006 -0.00003 0.00003 2.20826 A58 2.11657 -0.00001 0.00004 -0.00003 0.00000 2.11657 A59 2.08746 0.00000 -0.00001 0.00002 0.00001 2.08747 A60 2.07916 0.00001 -0.00003 0.00002 -0.00001 2.07915 A61 2.10660 -0.00000 0.00001 -0.00001 0.00001 2.10661 A62 2.10120 0.00000 0.00003 -0.00000 0.00002 2.10123 A63 2.07536 0.00000 -0.00004 0.00001 -0.00003 2.07533 A64 2.08711 -0.00000 0.00001 -0.00001 0.00000 2.08712 A65 2.10226 0.00000 0.00000 -0.00000 0.00000 2.10226 A66 2.09381 0.00000 -0.00002 0.00001 -0.00000 2.09380 A67 2.10000 0.00001 -0.00002 0.00002 -0.00000 2.10000 A68 2.09092 -0.00000 0.00001 -0.00001 -0.00000 2.09092 A69 2.09227 -0.00001 0.00001 -0.00001 0.00001 2.09227 A70 2.08732 -0.00000 0.00001 -0.00001 0.00000 2.08732 A71 2.09334 0.00000 -0.00001 0.00001 0.00000 2.09334 A72 2.10252 0.00000 -0.00000 -0.00000 -0.00001 2.10252 A73 2.10616 -0.00000 0.00001 -0.00001 0.00000 2.10617 A74 2.07832 0.00000 -0.00001 0.00001 0.00001 2.07833 A75 2.09870 -0.00000 -0.00000 -0.00001 -0.00001 2.09869 A76 3.14180 -0.00001 -0.00004 -0.00008 -0.00012 3.14168 A77 3.14163 -0.00000 -0.00001 -0.00001 -0.00002 3.14160 D1 0.00857 0.00000 -0.00001 0.00003 0.00002 0.00859 D2 3.13768 -0.00000 -0.00002 0.00002 -0.00000 3.13768 D3 -0.00913 -0.00000 0.00007 -0.00001 0.00005 -0.00908 D4 3.13118 -0.00000 0.00032 -0.00003 0.00029 3.13146 D5 -0.89808 0.00000 -0.00017 -0.00001 -0.00019 -0.89827 D6 1.64428 0.00000 -0.00013 -0.00001 -0.00014 1.64414 D7 2.86398 -0.00000 -0.00013 -0.00009 -0.00022 2.86375 D8 -0.00674 0.00000 0.00001 0.00000 0.00002 -0.00673 D9 3.13459 -0.00000 0.00001 -0.00001 -0.00000 3.13459 D10 0.00546 0.00000 -0.00002 0.00003 0.00000 0.00547 D11 -3.13120 -0.00000 0.00003 -0.00009 -0.00005 -3.13126 D12 -0.00138 0.00000 -0.00001 0.00004 0.00003 -0.00136 D13 3.13373 0.00000 -0.00002 -0.00002 -0.00004 3.13369 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 -0.00275 -0.00000 0.00003 -0.00005 -0.00002 -0.00277 D17 3.13417 0.00000 -0.00003 0.00006 0.00004 3.13421 D18 -3.13700 -0.00000 0.00003 0.00002 0.00005 -3.13695 D19 -0.00008 0.00000 -0.00002 0.00013 0.00011 0.00003 D20 -0.82806 0.00000 0.00029 0.00012 0.00041 -0.82765 D21 -2.98133 0.00000 0.00032 0.00008 0.00040 -2.98093 D22 1.22489 0.00000 0.00032 0.00008 0.00039 1.22528 D23 2.30553 0.00000 0.00028 0.00005 0.00033 2.30586 D24 0.15227 -0.00000 0.00031 0.00001 0.00032 0.15259 D25 -1.92470 -0.00000 0.00031 0.00000 0.00031 -1.92439 D26 -0.00544 -0.00000 -0.00005 -0.00004 -0.00009 -0.00553 D27 -3.13529 0.00000 -0.00004 -0.00003 -0.00007 -3.13536 D28 -0.00190 0.00000 0.00010 0.00003 0.00013 -0.00177 D29 -3.13779 0.00000 -0.00004 0.00003 -0.00001 -3.13780 D30 1.20800 0.00000 -0.00012 0.00002 -0.00010 1.20790 D31 -1.29162 -0.00000 -0.00016 0.00000 -0.00016 -1.29178 D32 -2.59603 0.00001 -0.00013 0.00011 -0.00002 -2.59606 D33 -2.96621 0.00000 -0.00015 0.00005 -0.00011 -2.96631 D34 0.81735 -0.00000 -0.00020 0.00004 -0.00016 0.81719 D35 -0.48706 0.00001 -0.00017 0.00014 -0.00003 -0.48708 D36 -0.86387 -0.00000 -0.00014 0.00001 -0.00012 -0.86399 D37 2.91969 -0.00001 -0.00018 0.00000 -0.00018 2.91951 D38 1.61529 0.00000 -0.00015 0.00011 -0.00005 1.61524 D39 -0.03986 -0.00001 0.00012 -0.00011 0.00001 -0.03985 D40 -2.56071 0.00000 0.00018 0.00024 0.00042 -2.56029 D41 2.45086 0.00000 0.00015 -0.00009 0.00006 2.45092 D42 -0.06999 0.00001 0.00021 0.00026 0.00047 -0.06952 D43 0.07400 0.00000 -0.00011 0.00010 -0.00001 0.07399 D44 2.66975 -0.00000 -0.00005 -0.00006 -0.00011 2.66964 D45 -2.39725 -0.00001 -0.00008 0.00000 -0.00007 -2.39732 D46 0.19851 -0.00001 -0.00001 -0.00015 -0.00017 0.19834 D47 -2.87077 0.00000 -0.00011 0.00053 0.00042 -2.87035 D48 0.28587 -0.00000 -0.00004 0.00053 0.00048 0.28635 D49 -0.28117 -0.00000 -0.00017 0.00020 0.00003 -0.28114 D50 2.87547 -0.00000 -0.00010 0.00019 0.00009 2.87556 D51 2.29863 0.00001 -0.00013 0.00059 0.00046 2.29909 D52 -0.82792 0.00001 -0.00006 0.00059 0.00052 -0.82740 D53 0.06274 -0.00000 0.00027 -0.00063 -0.00036 0.06238 D54 3.06725 -0.00000 0.00009 -0.00056 -0.00047 3.06678 D55 -2.48434 0.00000 0.00032 -0.00025 0.00007 -2.48427 D56 0.52018 0.00000 0.00013 -0.00018 -0.00005 0.52013 D57 1.22987 -0.00000 0.00035 -0.00061 -0.00026 1.22961 D58 -2.04880 -0.00000 0.00016 -0.00054 -0.00038 -2.04917 D59 -0.20625 0.00000 0.00007 -0.00019 -0.00012 -0.20637 D60 -2.55820 -0.00000 0.00005 -0.00022 -0.00017 -2.55836 D61 2.32160 0.00001 0.00006 0.00019 0.00025 2.32185 D62 -0.03035 0.00001 0.00004 0.00016 0.00021 -0.03014 D63 3.13401 -0.00000 0.00002 -0.00006 -0.00004 3.13398 D64 -0.20994 -0.00000 0.00005 -0.00010 -0.00005 -0.20999 D65 -0.02273 -0.00000 -0.00005 -0.00005 -0.00010 -0.02283 D66 2.91651 -0.00000 -0.00002 -0.00009 -0.00011 2.91639 D67 -2.83364 -0.00000 0.00008 -0.00008 0.00000 -2.83364 D68 0.50812 -0.00000 0.00016 -0.00013 0.00003 0.50815 D69 0.50619 -0.00000 0.00005 -0.00004 0.00001 0.50620 D70 -2.43524 -0.00000 0.00013 -0.00009 0.00004 -2.43520 D71 -0.27053 0.00000 -0.00006 0.00005 -0.00001 -0.27054 D72 2.65588 0.00000 -0.00014 0.00010 -0.00004 2.65584 D73 2.74698 -0.00000 -0.00023 0.00014 -0.00009 2.74688 D74 -0.25197 -0.00000 -0.00003 0.00006 0.00003 -0.25195 D75 -0.11330 -0.00000 0.00076 0.00003 0.00079 -0.11251 D76 3.01513 -0.00001 0.00075 0.00001 0.00076 3.01589 D77 1.20609 0.00000 0.00068 0.00014 0.00083 1.20692 D78 -1.94867 0.00000 0.00067 0.00013 0.00080 -1.94787 D79 -2.73092 0.00000 0.00070 0.00019 0.00089 -2.73003 D80 0.39750 0.00000 0.00070 0.00017 0.00086 0.39836 D81 0.00831 0.00000 -0.00011 -0.00000 -0.00011 0.00819 D82 -3.13949 0.00000 0.00005 -0.00000 0.00004 -3.13944 D83 -3.13186 -0.00000 -0.00039 0.00001 -0.00037 -3.13223 D84 0.00354 0.00000 -0.00023 0.00001 -0.00022 0.00332 D85 -3.05517 -0.00000 -0.00312 -0.00002 -0.00314 -3.05831 D86 0.08773 -0.00000 -0.00310 -0.00000 -0.00311 0.08462 D87 0.09289 -0.00000 -0.00329 -0.00002 -0.00330 0.08958 D88 -3.04741 -0.00000 -0.00327 -0.00000 -0.00327 -3.05068 D89 -3.13517 -0.00000 -0.00017 0.00001 -0.00016 -3.13533 D90 0.01242 -0.00000 -0.00040 -0.00001 -0.00041 0.01202 D91 0.00513 -0.00000 -0.00019 -0.00000 -0.00019 0.00494 D92 -3.13046 -0.00000 -0.00041 -0.00003 -0.00044 -3.13090 D93 3.13633 0.00000 0.00014 -0.00001 0.00013 3.13645 D94 -0.00413 0.00000 0.00011 -0.00001 0.00010 -0.00402 D95 -0.00400 0.00000 0.00015 0.00001 0.00016 -0.00384 D96 3.13874 0.00000 0.00013 0.00001 0.00014 3.13887 D97 -0.00262 0.00000 0.00010 0.00000 0.00010 -0.00252 D98 -3.14133 -0.00000 -0.00001 -0.00002 -0.00003 -3.14136 D99 3.13306 0.00000 0.00032 0.00003 0.00034 3.13340 D100 -0.00565 0.00000 0.00021 0.00001 0.00021 -0.00543 D101 -0.00108 -0.00000 0.00003 -0.00000 0.00003 -0.00105 D102 -3.14103 0.00000 -0.00002 -0.00000 -0.00002 -3.14105 D103 3.13764 0.00000 0.00014 0.00001 0.00016 3.13780 D104 -0.00231 0.00000 0.00009 0.00001 0.00011 -0.00220 D105 0.00220 0.00000 -0.00007 0.00001 -0.00006 0.00213 D106 -3.14057 -0.00000 -0.00006 -0.00000 -0.00006 -3.14063 D107 -3.14104 -0.00000 -0.00002 0.00001 -0.00001 -3.14105 D108 -0.00062 -0.00000 -0.00000 -0.00000 -0.00001 -0.00063 D109 0.00037 -0.00000 -0.00002 -0.00001 -0.00003 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D111 -3.14003 0.00000 -0.00004 0.00000 -0.00004 -3.14007 D112 0.00040 0.00000 -0.00002 0.00000 -0.00001 0.00039 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010021 0.000006 NO RMS Displacement 0.001730 0.000004 NO Predicted change in Energy=-3.226272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646871 5.300839 7.296820 2 9 0 -1.111683 7.921963 3.843505 3 9 0 3.889168 9.620179 3.883934 4 8 0 3.115073 5.624429 4.903542 5 1 0 3.256733 5.387675 3.965323 6 7 0 5.255765 7.457364 0.950027 7 7 0 4.348811 6.053388 2.457622 8 7 0 4.951080 7.088338 3.081866 9 7 0 2.054445 7.542506 8.479310 10 7 0 -0.391837 9.413740 15.446068 11 6 0 4.554774 6.320628 1.180606 12 6 0 5.483374 7.914579 2.169660 13 6 0 4.939677 7.173150 4.534282 14 6 0 3.539943 6.926850 5.063203 15 6 0 2.419824 8.005312 4.927484 16 6 0 1.063807 7.509472 4.595486 17 6 0 0.117439 8.360524 4.155632 18 6 0 0.346222 9.791760 4.257597 19 6 0 1.633900 10.180180 4.203480 20 6 0 2.659312 9.344473 4.365676 21 6 0 3.075866 7.577560 6.296683 22 6 0 2.296466 6.917617 7.364830 23 6 0 1.008999 5.522543 8.872226 24 6 0 1.323831 6.764928 9.351148 25 6 0 0.953275 7.318311 10.667479 26 6 0 0.297541 6.535477 11.627242 27 6 0 -0.051638 7.069519 12.857226 28 6 0 0.257312 8.404814 13.143918 29 6 0 0.915471 9.196536 12.196694 30 6 0 1.258976 8.651767 10.968435 31 6 0 -0.102292 8.963627 14.419135 32 1 0 4.186328 5.673715 0.397712 33 1 0 6.011484 8.818196 2.437589 34 1 0 0.834561 6.458675 4.722604 35 1 0 -0.485003 10.427831 4.556769 36 1 0 3.703182 8.371531 6.689622 37 1 0 0.444738 4.733973 9.348080 38 1 0 0.059845 5.497918 11.419670 39 1 0 -0.558611 6.460224 13.596780 40 1 0 1.152486 10.229494 12.425540 41 1 0 1.768181 9.255517 10.226881 42 1 0 5.326536 8.147936 4.820233 43 1 0 5.584770 6.390939 4.943381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138609 0.000000 3 F 5.944105 5.281485 0.000000 4 O 2.826324 4.926237 4.195813 0.000000 5 H 3.701091 5.051783 4.280268 0.977945 0.000000 6 N 7.612917 7.009456 3.892707 4.855152 4.167943 7 N 5.593269 5.935423 3.868803 2.772840 1.977112 8 N 5.646130 6.167019 2.860278 2.971944 2.558038 9 N 2.566996 5.626637 5.366601 4.194051 5.144402 10 N 9.353209 11.720198 12.330959 11.738916 12.701527 11 C 6.848646 6.462511 4.317181 4.051875 3.210913 12 C 6.916514 6.804159 2.896428 4.281092 3.816750 13 C 4.688255 6.136518 2.741254 2.421584 2.518717 14 C 3.349132 4.910758 2.960854 1.379242 1.911704 15 C 3.677687 3.695064 2.419869 2.480434 2.911735 16 C 3.537687 2.338457 3.597785 2.802852 3.115775 17 C 4.644125 1.341828 3.985785 4.126911 4.327726 18 C 5.576463 2.406886 3.566725 5.044842 5.287009 19 C 5.777274 3.573143 2.345622 4.841367 5.065414 20 C 5.095843 4.064062 1.349309 3.786257 4.021622 21 C 2.868058 4.865415 3.264217 2.399397 3.203678 22 C 1.743723 5.002391 4.685849 2.898343 3.849608 23 C 1.714041 5.961757 7.068879 4.494038 5.398907 24 C 2.543260 6.132258 6.680107 4.928537 5.885579 25 C 3.989061 7.155073 7.741741 6.384793 7.345215 26 C 4.700805 8.030866 9.076012 7.346879 8.293327 27 C 6.077110 9.115784 10.126983 8.682018 9.635344 28 C 6.764177 9.413021 10.020718 9.154296 10.116634 29 C 6.302393 8.689629 8.838796 8.413576 9.367198 30 C 4.985974 7.544353 7.618785 7.028001 7.980533 31 C 8.197741 10.674637 11.285091 10.585282 11.547843 32 H 7.361086 6.707983 5.274147 4.631687 3.697812 33 H 7.418475 7.315691 2.690598 4.966917 4.657370 34 H 2.937179 2.588801 4.475388 2.435045 2.754530 35 H 6.191834 2.679710 4.498709 6.012776 6.305043 36 H 3.745164 5.611187 3.076621 3.329042 4.065036 37 H 2.444203 6.548746 8.099136 5.260942 6.108086 38 H 4.422147 8.040320 9.404471 7.197940 8.111692 39 H 6.774793 9.877699 11.140351 9.474539 10.414998 40 H 7.130204 9.170740 8.989979 9.035420 9.972278 41 H 4.923358 7.128778 6.698100 6.583074 7.508869 42 H 5.270615 6.515806 2.260571 3.356426 3.554434 43 H 4.715299 6.956741 3.798090 2.586219 2.717148 6 7 8 9 10 6 N 0.000000 7 N 2.250901 0.000000 8 N 2.184892 1.350381 0.000000 9 N 8.182041 6.613797 6.142406 0.000000 10 N 15.679861 14.229035 13.668495 7.617187 0.000000 11 C 1.355258 1.320836 2.088355 7.811255 15.412323 12 C 1.322255 2.198678 1.340944 7.190804 14.595499 13 C 3.609373 2.432181 1.454935 4.901451 12.349589 14 C 4.488174 2.864657 2.437843 3.775648 11.377496 15 C 4.915585 3.692049 3.264109 3.600438 10.978602 16 C 5.555592 4.181136 4.192767 4.008309 11.112167 17 C 6.123234 5.109855 5.112290 4.807841 11.350884 18 C 6.363414 5.765072 5.467682 5.079373 11.219159 19 C 5.578225 5.239196 4.671316 5.041518 11.449316 20 C 4.687154 4.162489 3.462732 4.531548 11.493015 21 C 5.775218 4.322255 3.753774 2.410059 9.955288 22 C 7.085088 5.388850 5.041815 1.300433 8.874909 23 C 9.194553 7.251434 7.177742 2.308158 7.766541 24 C 9.301527 7.561580 7.250201 1.377871 6.863511 25 C 10.628247 8.973932 8.577695 2.459863 5.388419 26 C 11.808335 10.036291 9.746000 3.743033 4.831467 27 C 13.042252 11.337912 10.981129 4.881133 3.509018 28 C 13.212615 11.681888 11.180763 5.072656 2.596001 29 C 12.179918 10.794292 10.188755 4.225166 3.509226 30 C 10.852162 9.419798 8.847254 2.838834 4.832700 31 C 14.573760 13.090440 12.553364 6.477085 1.158028 32 H 2.151779 2.100900 3.129007 8.564434 16.167882 33 H 2.153095 3.226304 2.128840 7.334025 14.511296 34 H 5.897183 4.200519 4.475961 4.095808 11.190582 35 H 7.401938 6.848937 6.548172 5.491832 10.936814 36 H 6.015743 4.868310 4.027373 2.570719 9.722692 37 H 10.054359 8.028764 8.069423 3.351683 7.732111 38 H 11.851179 9.950984 9.796560 4.099328 5.634675 39 H 13.954986 12.179046 11.887583 5.847042 3.488687 40 H 12.498360 11.270126 10.564110 4.858617 3.489123 41 H 10.072568 8.790602 8.116573 2.463810 5.650719 42 H 3.931971 3.305300 2.070178 4.945904 12.133030 43 H 4.146370 2.796522 2.086424 5.127581 12.456468 11 12 13 14 15 11 C 0.000000 12 C 2.093133 0.000000 13 C 3.481679 2.537077 0.000000 14 C 4.058565 3.622861 1.516468 0.000000 15 C 4.629824 4.123004 2.682678 1.560823 0.000000 16 C 5.026093 5.057797 3.890916 2.586399 1.481507 17 C 5.718557 5.739007 4.980683 3.820031 2.454161 18 C 6.263269 5.854367 5.294666 4.365382 2.817795 19 C 5.706612 4.907934 4.481051 3.867335 2.423202 20 C 4.783418 3.852584 3.153273 2.665887 1.471847 21 C 5.471864 4.789780 2.596805 1.469784 1.577361 22 C 6.610671 6.175767 3.881219 2.616067 2.671881 23 C 8.507084 8.406322 6.082145 4.783975 4.869862 24 C 8.797394 8.378380 6.036819 4.829476 4.723193 25 C 10.196418 9.648329 7.316323 6.184821 5.964082 26 C 11.282836 10.873851 8.500949 7.331640 7.179920 27 C 12.574710 12.065427 9.705429 8.582925 8.358507 28 C 12.881493 12.164966 9.877620 8.846356 8.505636 29 C 11.952806 11.092815 8.888244 7.932592 7.518211 30 C 10.587639 9.788126 7.558584 6.561243 6.185350 31 C 14.280489 13.503696 11.239999 10.244404 9.867668 32 H 1.080357 3.137451 4.463973 4.873907 5.392191 33 H 3.152754 1.080374 2.872466 4.071799 4.445265 34 H 5.138560 5.499877 4.171081 2.766639 2.224212 35 H 7.325773 6.901901 6.326184 5.358501 3.800532 36 H 5.939753 4.879338 2.758718 2.181510 2.210487 37 H 9.279951 9.329191 7.023298 5.722690 5.843312 38 H 11.212478 10.991706 8.603937 7.386312 7.348809 39 H 13.428610 13.007682 10.623950 9.478282 9.295970 40 H 12.381572 11.370949 9.271246 8.414951 7.923002 41 H 9.910286 8.973270 6.841076 5.935099 5.483727 42 H 4.145064 2.665443 1.087030 2.177613 2.912185 43 H 3.901834 3.166274 1.093326 2.117280 3.552934 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416182 1.452988 0.000000 19 C 2.758869 2.369196 1.346073 0.000000 20 C 2.442474 2.733750 2.358417 1.332736 0.000000 21 C 2.635733 3.734892 4.063435 3.637911 2.650337 22 C 3.088528 4.138730 4.660369 4.591018 3.875075 23 C 4.716078 5.576314 6.321416 6.624295 6.135118 24 C 4.820609 5.567288 6.005139 6.185352 5.769964 25 C 6.076007 6.647479 6.897322 7.101890 6.835833 26 C 7.140127 7.693386 8.057134 8.377467 8.136261 27 C 8.348300 8.798467 9.028982 9.349041 9.199515 28 C 8.632946 8.989484 8.994344 9.218371 9.149322 29 C 7.787589 8.123697 7.981704 8.085491 8.024195 30 C 6.477453 6.913914 6.867900 6.945591 6.785072 31 C 9.998921 10.283556 10.205089 10.433311 10.432811 32 H 5.544498 6.156035 6.826670 6.427051 5.617026 33 H 5.554168 6.156370 6.029547 4.912903 3.902761 34 H 1.082999 2.110154 3.400611 3.841618 3.432920 35 H 3.304108 2.190344 1.088589 2.162382 3.331201 36 H 3.477765 4.390760 4.381891 3.705947 2.727086 37 H 5.538392 6.341965 7.176624 7.585657 7.140406 38 H 7.184968 7.807950 8.355500 8.744977 8.444645 39 H 9.206326 9.654194 9.956817 10.338243 10.192507 40 H 8.289518 8.541413 8.219304 8.236289 8.247132 41 H 5.937796 6.355000 6.159698 6.095441 5.929228 42 H 4.316133 5.255623 5.274679 4.259808 2.958446 43 H 4.670252 5.864428 6.283173 5.524055 4.197071 21 22 23 24 25 21 C 0.000000 22 C 1.477811 0.000000 23 C 3.889532 2.424056 0.000000 24 C 3.613827 2.216933 1.368213 0.000000 25 C 4.865846 3.587786 2.539847 1.475220 0.000000 26 C 6.100810 4.723334 3.020318 2.507294 1.401414 27 C 7.285609 5.975206 4.404351 3.778528 2.422135 28 C 7.450719 6.306169 5.207675 4.267529 2.792419 29 C 6.488336 5.517928 4.955710 3.765184 2.422325 30 C 5.126429 4.131541 3.774735 2.485958 1.400761 31 C 8.831540 7.726799 6.621498 5.705489 4.230391 32 H 6.297271 7.325272 9.051832 9.463015 10.891531 33 H 5.004961 6.456876 8.791515 8.601586 9.775797 34 H 2.958560 3.054366 4.257480 4.664396 6.007879 35 H 4.881714 5.286149 6.702020 6.298794 7.005607 36 H 1.085502 2.132750 4.487663 3.914869 4.949203 37 H 4.931515 3.482884 1.080125 2.213051 2.945884 38 H 6.298118 4.843526 2.718634 2.735281 2.162831 39 H 8.230995 6.870071 5.065378 4.654227 3.406305 40 H 6.949462 6.155323 5.899323 4.635134 3.406677 41 H 4.469008 3.733122 4.043086 2.677199 2.147316 42 H 2.751500 4.143668 6.477072 6.201898 7.348740 43 H 3.087734 4.117493 6.093243 6.141976 7.421325 26 27 28 29 30 26 C 0.000000 27 C 1.385637 0.000000 28 C 2.407561 1.400234 0.000000 29 C 2.790583 2.428128 1.399011 0.000000 30 C 2.416003 2.790833 2.407705 1.386863 0.000000 31 C 3.721620 2.455559 1.437973 2.455470 3.722585 32 H 11.915018 13.234354 13.614766 12.740673 11.365666 33 H 11.059370 12.181467 12.161696 11.016016 9.766747 34 H 6.925915 8.205519 8.662517 7.960179 6.633263 35 H 8.108907 8.964577 8.853404 7.864215 6.877887 36 H 6.272924 7.337114 7.316630 6.227344 4.935678 37 H 2.908894 4.244441 5.283805 5.315136 4.317134 38 H 1.084488 2.132821 3.385568 3.875002 3.404158 39 H 2.148893 1.084068 2.156906 3.408894 3.874878 40 H 3.874787 3.409063 2.155658 1.084227 2.150283 41 H 3.394468 3.874151 3.393454 2.147267 1.083377 42 H 8.615462 9.730416 9.749193 8.658477 7.389132 43 H 8.523478 9.739533 9.984304 9.071068 7.754039 31 32 33 34 35 31 C 0.000000 32 H 15.027179 0.000000 33 H 13.452020 4.168939 0.000000 34 H 10.058588 5.527676 6.131000 0.000000 35 H 9.977807 7.856253 7.020412 4.186042 0.000000 36 H 8.635832 6.862927 4.858759 3.969529 5.130139 37 H 6.626072 9.746369 9.768542 4.951927 7.499407 38 H 4.586308 11.770401 11.274929 6.809840 8.467603 39 H 2.674233 14.048076 13.162587 8.982868 9.872645 40 H 2.674194 13.214687 11.196462 8.582270 8.039792 41 H 4.599877 10.737286 8.880875 6.244280 6.212997 42 H 11.057869 5.194279 2.568149 4.800101 6.248305 43 H 11.346864 4.809694 3.514634 4.755820 7.299871 36 37 38 39 40 36 H 0.000000 37 H 5.560278 0.000000 38 H 6.626078 2.241259 0.000000 39 H 8.338154 4.694476 2.459335 0.000000 40 H 6.546666 6.338172 4.959178 4.301982 0.000000 41 H 4.127695 4.792511 4.296593 4.958210 2.482299 42 H 2.485938 7.482546 8.849475 10.700986 8.921674 43 H 3.242295 6.968991 8.559475 10.612599 9.505911 41 42 43 41 H 0.000000 42 H 6.566618 0.000000 43 H 7.119518 1.780138 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278079 0.0637821 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4289847797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.003129 -0.002119 0.001402 Rot= 1.000000 0.000043 -0.000011 -0.000115 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000001090 -0.000005351 2 9 0.000002369 0.000005878 0.000001407 3 9 0.000006083 0.000000181 -0.000001402 4 8 0.000000772 0.000007590 0.000008669 5 1 0.000002718 0.000004377 0.000004250 6 7 0.000006524 0.000005011 -0.000002960 7 7 -0.000005095 0.000002867 0.000000094 8 7 0.000008689 -0.000002940 0.000002182 9 7 0.000002880 0.000008024 0.000004611 10 7 -0.000002342 -0.000000312 0.000009367 11 6 0.000010298 0.000012759 -0.000001486 12 6 -0.000013325 0.000002571 -0.000018748 13 6 0.000005753 0.000006723 -0.000001898 14 6 -0.000010099 -0.000044405 0.000005146 15 6 0.000014220 0.000038358 0.000012415 16 6 0.000002323 -0.000004328 -0.000001351 17 6 -0.000002504 -0.000009623 -0.000000077 18 6 -0.000003961 0.000017327 -0.000002596 19 6 0.000003111 0.000000587 0.000007364 20 6 -0.000012007 -0.000016104 0.000001101 21 6 -0.000002882 0.000003398 -0.000024693 22 6 -0.000003882 -0.000003963 0.000003915 23 6 -0.000003456 -0.000008162 0.000000933 24 6 0.000002218 -0.000000608 -0.000003392 25 6 -0.000002009 -0.000005340 -0.000002940 26 6 -0.000004933 -0.000009408 0.000004561 27 6 -0.000003840 -0.000012052 -0.000000405 28 6 -0.000001095 0.000003598 0.000008029 29 6 0.000004043 0.000001572 -0.000006898 30 6 0.000002752 0.000011872 0.000006820 31 6 0.000003512 -0.000011260 -0.000017545 32 1 -0.000000173 0.000002395 0.000004434 33 1 0.000001188 -0.000003197 0.000003007 34 1 0.000000019 0.000004523 -0.000000459 35 1 -0.000002723 -0.000003345 -0.000001607 36 1 -0.000000554 -0.000004920 0.000004402 37 1 0.000001670 0.000000099 -0.000003266 38 1 0.000000640 0.000002069 0.000000066 39 1 0.000000109 -0.000002653 -0.000001422 40 1 -0.000000255 -0.000002728 0.000000679 41 1 -0.000001300 -0.000002606 0.000002747 42 1 -0.000000929 0.000001711 0.000000379 43 1 -0.000004392 0.000005555 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044405 RMS 0.000008138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018558 RMS 0.000004324 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= -3.64D-08 DEPred=-3.23D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.05D-03 DXMaxT set to 3.30D-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 0.00179 0.00274 0.00802 0.01008 Eigenvalues --- 0.01357 0.01459 0.01543 0.01687 0.01790 Eigenvalues --- 0.01804 0.01872 0.01878 0.02007 0.02074 Eigenvalues --- 0.02096 0.02144 0.02150 0.02180 0.02182 Eigenvalues --- 0.02205 0.02208 0.02216 0.02277 0.02389 Eigenvalues --- 0.02408 0.02459 0.02517 0.02536 0.02584 Eigenvalues --- 0.02816 0.03228 0.04366 0.04875 0.05650 Eigenvalues --- 0.05807 0.05969 0.06480 0.06695 0.07041 Eigenvalues --- 0.08453 0.08625 0.09238 0.10413 0.12522 Eigenvalues --- 0.12936 0.15376 0.15800 0.15871 0.15986 Eigenvalues --- 0.15995 0.16001 0.16005 0.16063 0.16121 Eigenvalues --- 0.16429 0.16875 0.17786 0.20501 0.20845 Eigenvalues --- 0.22006 0.22440 0.22871 0.22956 0.23720 Eigenvalues --- 0.23864 0.24097 0.24275 0.24608 0.24691 Eigenvalues --- 0.25015 0.25481 0.26029 0.26476 0.27704 Eigenvalues --- 0.29813 0.30263 0.30690 0.31063 0.32513 Eigenvalues --- 0.33349 0.34117 0.34420 0.34858 0.34969 Eigenvalues --- 0.35082 0.35193 0.35265 0.35293 0.35422 Eigenvalues --- 0.35440 0.35517 0.35576 0.35718 0.35894 Eigenvalues --- 0.35980 0.36144 0.37973 0.40057 0.41924 Eigenvalues --- 0.42498 0.43553 0.45742 0.46000 0.46548 Eigenvalues --- 0.46700 0.47767 0.48266 0.48898 0.50247 Eigenvalues --- 0.50560 0.51583 0.51851 0.53659 0.53793 Eigenvalues --- 0.55021 0.56904 0.57106 0.58606 0.63169 Eigenvalues --- 0.64386 0.68604 1.29921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.06444541D-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: 1.34512 -0.49983 0.10528 0.04944 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041692 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 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 -0.00001 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53569 -0.00000 0.00000 0.00000 0.00001 2.53569 R4 2.54982 0.00001 0.00000 0.00000 0.00001 2.54983 R5 1.84805 -0.00001 0.00000 -0.00000 -0.00000 1.84804 R6 2.60639 -0.00001 -0.00001 -0.00002 -0.00003 2.60636 R7 2.56107 -0.00000 -0.00000 -0.00000 -0.00001 2.56106 R8 2.49870 -0.00001 0.00000 -0.00000 -0.00000 2.49870 R9 2.55185 -0.00001 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00001 2.49602 R11 2.53402 0.00001 0.00000 0.00001 0.00001 2.53403 R12 2.74943 0.00001 0.00001 0.00001 0.00001 2.74944 R13 2.45746 0.00000 -0.00000 0.00001 0.00000 2.45747 R14 2.60380 0.00000 0.00001 -0.00000 0.00001 2.60380 R15 2.18836 0.00001 0.00000 0.00000 0.00000 2.18836 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 2.86571 0.00001 0.00001 0.00001 0.00002 2.86573 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06609 -0.00001 -0.00000 -0.00000 -0.00001 2.06608 R21 2.94953 0.00001 0.00005 0.00006 0.00011 2.94964 R22 2.77749 -0.00001 -0.00001 -0.00000 -0.00001 2.77748 R23 2.79964 0.00000 -0.00001 0.00001 0.00000 2.79965 R24 2.78139 -0.00001 -0.00000 -0.00002 -0.00002 2.78137 R25 2.98078 -0.00000 -0.00004 -0.00005 -0.00009 2.98069 R26 2.54473 0.00000 0.00001 -0.00000 0.00001 2.54474 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00001 2.04656 R28 2.74575 0.00001 -0.00001 0.00001 0.00001 2.74576 R29 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 -0.00000 0.00000 -0.00000 2.51850 R32 2.79266 0.00000 0.00001 0.00001 0.00002 2.79268 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00001 0.00000 0.00001 0.00001 2.58555 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R36 2.78776 0.00000 0.00000 0.00000 0.00001 2.78777 R37 2.64829 0.00001 0.00000 0.00001 0.00001 2.64830 R38 2.64706 0.00001 0.00001 0.00001 0.00002 2.64707 R39 2.61847 -0.00000 -0.00001 -0.00000 -0.00001 2.61846 R40 2.04938 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R41 2.64606 0.00001 0.00001 0.00001 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 0.00001 2.64375 R44 2.71737 -0.00001 -0.00001 -0.00001 -0.00002 2.71736 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 2.04728 A1 1.55366 -0.00000 0.00001 0.00000 0.00001 1.55366 A2 1.87030 -0.00001 -0.00001 0.00001 0.00000 1.87030 A3 1.79480 -0.00001 0.00001 -0.00001 -0.00000 1.79480 A4 1.79499 -0.00000 0.00001 -0.00001 0.00000 1.79500 A5 1.91220 -0.00001 -0.00000 -0.00000 -0.00001 1.91219 A6 2.09746 0.00001 0.00000 -0.00000 -0.00000 2.09746 A7 2.27350 0.00000 -0.00000 0.00001 0.00001 2.27351 A8 1.94956 -0.00001 0.00000 -0.00001 -0.00001 1.94955 A9 1.99857 0.00001 -0.00001 0.00001 0.00000 1.99858 A10 2.15958 -0.00000 0.00001 0.00001 0.00002 2.15961 A11 2.12503 -0.00001 -0.00000 -0.00002 -0.00003 2.12500 A12 1.92419 0.00001 -0.00000 0.00001 0.00001 1.92420 A13 2.21693 -0.00000 0.00000 0.00001 0.00001 2.21694 A14 2.14205 -0.00001 0.00000 -0.00001 -0.00001 2.14204 A15 1.92404 0.00002 0.00000 0.00003 0.00004 1.92408 A16 1.88818 -0.00001 0.00000 -0.00000 -0.00000 1.88818 A17 1.90414 -0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96317 -0.00001 0.00001 -0.00001 -0.00001 1.96317 A19 1.87329 -0.00001 -0.00002 -0.00001 -0.00002 1.87326 A20 1.91044 0.00000 -0.00000 -0.00001 -0.00001 1.91043 A21 1.97940 0.00001 0.00000 0.00004 0.00004 1.97945 A22 2.00572 0.00001 0.00000 0.00003 0.00003 2.00575 A23 2.00198 -0.00000 0.00001 -0.00000 0.00001 2.00200 A24 2.11747 -0.00001 -0.00000 -0.00004 -0.00004 2.11743 A25 2.10859 -0.00000 0.00000 -0.00003 -0.00003 2.10856 A26 2.03207 -0.00000 -0.00004 -0.00003 -0.00007 2.03200 A27 2.14729 0.00001 -0.00003 0.00000 -0.00003 2.14726 A28 1.94755 -0.00000 0.00000 -0.00001 -0.00001 1.94754 A29 2.07652 -0.00000 0.00000 0.00001 0.00002 2.07654 A30 2.10644 0.00001 0.00006 0.00004 0.00010 2.10654 A31 2.10009 0.00000 0.00001 0.00001 0.00001 2.10010 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09761 -0.00000 -0.00001 -0.00001 -0.00002 2.09759 A34 2.10967 0.00000 -0.00000 0.00000 -0.00000 2.10967 A35 2.07430 -0.00001 -0.00000 -0.00002 -0.00002 2.07428 A36 2.08169 0.00000 0.00000 0.00002 0.00002 2.08171 A37 2.01755 -0.00001 -0.00001 -0.00002 -0.00003 2.01752 A38 2.06532 -0.00000 0.00000 -0.00001 -0.00001 2.06532 A39 2.18083 0.00001 0.00001 0.00003 0.00004 2.18087 A40 2.15339 0.00000 0.00001 0.00002 0.00004 2.15343 A41 2.06065 -0.00001 -0.00000 0.00000 0.00000 2.06065 A42 2.12905 -0.00000 -0.00000 -0.00001 -0.00001 2.12905 A43 2.08495 0.00001 0.00000 0.00000 0.00000 2.08495 A44 2.18389 -0.00000 -0.00001 -0.00001 -0.00002 2.18387 A45 2.03213 0.00000 -0.00001 -0.00001 -0.00002 2.03211 A46 2.12840 0.00000 -0.00001 0.00003 0.00002 2.12842 A47 1.93502 -0.00000 0.00001 0.00003 0.00004 1.93506 A48 1.94957 0.00000 0.00000 -0.00003 -0.00003 1.94954 A49 1.99285 0.00001 -0.00000 0.00001 0.00000 1.99286 A50 2.19240 -0.00001 -0.00001 -0.00000 -0.00001 2.19239 A51 2.09786 0.00000 0.00001 -0.00001 0.00000 2.09787 A52 1.93215 -0.00000 -0.00001 -0.00001 -0.00001 1.93214 A53 2.10006 -0.00000 -0.00001 -0.00001 -0.00002 2.10004 A54 2.25097 0.00000 0.00002 0.00001 0.00003 2.25100 A55 1.99650 0.00000 0.00000 0.00001 0.00001 1.99651 A56 2.07841 -0.00000 0.00000 -0.00001 -0.00001 2.07840 A57 2.20826 -0.00000 -0.00000 0.00000 0.00000 2.20826 A58 2.11657 -0.00000 -0.00001 0.00000 -0.00000 2.11657 A59 2.08747 -0.00000 0.00001 -0.00001 -0.00000 2.08746 A60 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A63 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08711 A65 2.10226 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A68 2.09092 -0.00000 -0.00000 -0.00001 -0.00001 2.09091 A69 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00001 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09335 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A74 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A75 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00003 0.00000 -0.00003 3.14166 A77 3.14160 0.00000 -0.00000 0.00001 0.00000 3.14161 D1 0.00859 -0.00000 0.00001 0.00000 0.00001 0.00861 D2 3.13768 -0.00000 0.00001 -0.00006 -0.00005 3.13763 D3 -0.00908 0.00000 0.00001 -0.00002 -0.00001 -0.00909 D4 3.13146 0.00000 0.00004 0.00003 0.00007 3.13153 D5 -0.89827 0.00000 -0.00002 0.00013 0.00011 -0.89816 D6 1.64414 0.00000 -0.00002 0.00016 0.00014 1.64428 D7 2.86375 0.00000 -0.00005 0.00014 0.00009 2.86384 D8 -0.00673 -0.00000 0.00000 -0.00001 -0.00001 -0.00673 D9 3.13459 -0.00000 -0.00000 -0.00001 -0.00001 3.13458 D10 0.00547 0.00000 0.00001 0.00003 0.00003 0.00550 D11 -3.13126 -0.00000 -0.00002 -0.00005 -0.00007 -3.13133 D12 -0.00136 0.00000 0.00001 0.00003 0.00004 -0.00131 D13 3.13369 0.00000 -0.00001 -0.00001 -0.00002 3.13367 D14 0.00510 -0.00000 -0.00001 -0.00001 -0.00002 0.00508 D15 -3.13622 -0.00000 -0.00000 -0.00001 -0.00002 -3.13624 D16 -0.00277 -0.00000 -0.00001 -0.00004 -0.00005 -0.00282 D17 3.13421 0.00000 0.00002 0.00003 0.00005 3.13426 D18 -3.13695 -0.00000 0.00001 0.00001 0.00003 -3.13692 D19 0.00003 0.00000 0.00004 0.00008 0.00012 0.00015 D20 -0.82765 -0.00000 0.00007 -0.00007 0.00000 -0.82765 D21 -2.98093 -0.00000 0.00006 -0.00007 -0.00001 -2.98094 D22 1.22528 0.00000 0.00006 -0.00006 -0.00000 1.22528 D23 2.30586 -0.00000 0.00004 -0.00012 -0.00008 2.30579 D24 0.15259 -0.00000 0.00003 -0.00012 -0.00009 0.15250 D25 -1.92439 0.00000 0.00003 -0.00011 -0.00008 -1.92447 D26 -0.00553 0.00000 -0.00002 0.00001 -0.00001 -0.00554 D27 -3.13536 0.00000 -0.00002 0.00007 0.00005 -3.13531 D28 -0.00177 -0.00000 0.00003 -0.00002 0.00000 -0.00176 D29 -3.13780 -0.00000 0.00001 -0.00003 -0.00003 -3.13783 D30 1.20790 0.00000 -0.00000 -0.00006 -0.00006 1.20784 D31 -1.29178 -0.00000 -0.00001 -0.00012 -0.00013 -1.29191 D32 -2.59606 0.00000 0.00003 -0.00005 -0.00002 -2.59608 D33 -2.96631 0.00000 0.00000 -0.00005 -0.00005 -2.96636 D34 0.81719 -0.00000 -0.00000 -0.00011 -0.00011 0.81708 D35 -0.48708 0.00000 0.00003 -0.00003 -0.00000 -0.48709 D36 -0.86399 -0.00000 -0.00001 -0.00007 -0.00008 -0.86407 D37 2.91951 -0.00001 -0.00001 -0.00013 -0.00015 2.91937 D38 1.61524 -0.00000 0.00002 -0.00006 -0.00004 1.61520 D39 -0.03985 -0.00001 -0.00002 -0.00006 -0.00008 -0.03993 D40 -2.56029 -0.00000 0.00010 0.00003 0.00013 -2.56017 D41 2.45092 0.00000 -0.00001 0.00001 -0.00001 2.45091 D42 -0.06952 0.00000 0.00010 0.00009 0.00020 -0.06932 D43 0.07399 0.00000 0.00002 0.00004 0.00005 0.07404 D44 2.66964 -0.00001 -0.00002 -0.00007 -0.00010 2.66955 D45 -2.39732 -0.00000 -0.00001 0.00001 -0.00000 -2.39732 D46 0.19834 -0.00001 -0.00005 -0.00010 -0.00015 0.19819 D47 -2.87035 -0.00000 0.00016 0.00007 0.00024 -2.87011 D48 0.28635 -0.00000 0.00017 0.00005 0.00022 0.28658 D49 -0.28114 -0.00000 0.00005 0.00000 0.00005 -0.28108 D50 2.87556 -0.00000 0.00006 -0.00002 0.00004 2.87560 D51 2.29909 0.00001 0.00018 0.00009 0.00027 2.29936 D52 -0.82740 0.00000 0.00019 0.00006 0.00025 -0.82715 D53 0.06238 -0.00000 -0.00018 -0.00003 -0.00021 0.06217 D54 3.06678 -0.00000 -0.00017 -0.00007 -0.00024 3.06654 D55 -2.48427 0.00000 -0.00006 0.00007 0.00001 -2.48427 D56 0.52013 0.00000 -0.00005 0.00002 -0.00003 0.52010 D57 1.22961 -0.00000 -0.00017 -0.00001 -0.00018 1.22943 D58 -2.04917 0.00000 -0.00016 -0.00005 -0.00021 -2.04939 D59 -0.20637 0.00000 -0.00006 -0.00005 -0.00010 -0.20648 D60 -2.55836 0.00000 -0.00006 -0.00006 -0.00013 -2.55849 D61 2.32185 0.00000 0.00007 0.00002 0.00009 2.32194 D62 -0.03014 0.00000 0.00006 0.00001 0.00007 -0.03007 D63 3.13398 -0.00000 -0.00002 -0.00000 -0.00002 3.13396 D64 -0.20999 -0.00000 -0.00003 0.00001 -0.00002 -0.21001 D65 -0.02283 0.00000 -0.00002 0.00002 -0.00000 -0.02283 D66 2.91639 0.00000 -0.00003 0.00003 -0.00000 2.91639 D67 -2.83364 -0.00000 -0.00002 -0.00004 -0.00006 -2.83370 D68 0.50815 -0.00000 -0.00003 -0.00003 -0.00006 0.50809 D69 0.50620 -0.00000 -0.00001 -0.00006 -0.00007 0.50614 D70 -2.43520 -0.00000 -0.00002 -0.00004 -0.00006 -2.43526 D71 -0.27054 0.00000 0.00001 0.00009 0.00010 -0.27045 D72 2.65584 0.00000 0.00002 0.00006 0.00008 2.65592 D73 2.74688 -0.00000 0.00003 -0.00012 -0.00009 2.74680 D74 -0.25195 -0.00000 0.00002 -0.00007 -0.00005 -0.25200 D75 -0.11251 -0.00000 0.00012 -0.00020 -0.00008 -0.11259 D76 3.01589 -0.00001 0.00012 -0.00026 -0.00015 3.01574 D77 1.20692 0.00000 0.00015 -0.00014 0.00001 1.20692 D78 -1.94787 0.00000 0.00014 -0.00020 -0.00006 -1.94793 D79 -2.73003 0.00000 0.00016 -0.00010 0.00006 -2.72997 D80 0.39836 -0.00000 0.00016 -0.00016 -0.00001 0.39836 D81 0.00819 -0.00000 -0.00002 0.00003 0.00001 0.00820 D82 -3.13944 0.00000 0.00000 0.00004 0.00004 -3.13940 D83 -3.13223 -0.00000 -0.00006 -0.00002 -0.00008 -3.13231 D84 0.00332 -0.00000 -0.00004 -0.00001 -0.00005 0.00327 D85 -3.05831 -0.00000 -0.00051 -0.00004 -0.00054 -3.05885 D86 0.08462 -0.00000 -0.00050 -0.00006 -0.00056 0.08406 D87 0.08958 -0.00000 -0.00053 -0.00005 -0.00058 0.08901 D88 -3.05068 -0.00000 -0.00052 -0.00007 -0.00059 -3.05127 D89 -3.13533 -0.00000 -0.00002 -0.00002 -0.00004 -3.13537 D90 0.01202 -0.00000 -0.00007 -0.00001 -0.00007 0.01194 D91 0.00494 0.00000 -0.00003 0.00001 -0.00003 0.00491 D92 -3.13090 0.00000 -0.00008 0.00002 -0.00006 -3.13096 D93 3.13645 0.00000 0.00002 0.00002 0.00003 3.13649 D94 -0.00402 0.00000 0.00001 0.00002 0.00003 -0.00399 D95 -0.00384 -0.00000 0.00003 -0.00001 0.00002 -0.00382 D96 3.13887 -0.00000 0.00002 -0.00001 0.00001 3.13889 D97 -0.00252 -0.00000 0.00002 -0.00000 0.00001 -0.00250 D98 -3.14136 0.00000 -0.00001 0.00001 0.00000 -3.14135 D99 3.13340 -0.00000 0.00006 -0.00002 0.00004 3.13345 D100 -0.00543 -0.00000 0.00004 -0.00000 0.00003 -0.00540 D101 -0.00105 0.00000 0.00000 0.00000 0.00001 -0.00104 D102 -3.14105 0.00000 -0.00001 0.00001 0.00001 -3.14105 D103 3.13780 -0.00000 0.00003 -0.00001 0.00002 3.13782 D104 -0.00220 -0.00000 0.00002 -0.00000 0.00002 -0.00219 D105 0.00213 -0.00000 -0.00001 -0.00001 -0.00002 0.00212 D106 -3.14063 0.00000 -0.00001 0.00000 -0.00001 -3.14064 D107 -3.14105 -0.00000 0.00000 -0.00002 -0.00002 -3.14107 D108 -0.00063 -0.00000 -0.00000 -0.00001 -0.00001 -0.00064 D109 0.00034 0.00000 -0.00001 0.00001 0.00000 0.00035 D110 3.14080 0.00000 -0.00000 0.00001 0.00001 3.14081 D111 -3.14007 0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002211 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-9.196302D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646779 5.300932 7.296834 2 9 0 -1.111699 7.921593 3.842983 3 9 0 3.888997 9.620201 3.883850 4 8 0 3.115064 5.624504 4.903636 5 1 0 3.256868 5.387676 3.965459 6 7 0 5.255908 7.457357 0.950119 7 7 0 4.349053 6.053362 2.457756 8 7 0 4.951137 7.088435 3.081971 9 7 0 2.054298 7.542610 8.479325 10 7 0 -0.391372 9.413515 15.446365 11 6 0 4.555076 6.320535 1.180732 12 6 0 5.483344 7.914705 2.169734 13 6 0 4.939587 7.173367 4.534385 14 6 0 3.539845 6.926942 5.063249 15 6 0 2.419650 8.005403 4.927486 16 6 0 1.063708 7.509415 4.595391 17 6 0 0.117344 8.360310 4.155218 18 6 0 0.345978 9.791592 4.256921 19 6 0 1.633645 10.180073 4.203000 20 6 0 2.659102 9.344480 4.365492 21 6 0 3.075666 7.577703 6.296659 22 6 0 2.296290 6.917740 7.364826 23 6 0 1.008957 5.522582 8.872269 24 6 0 1.323758 6.764981 9.351186 25 6 0 0.953273 7.318325 10.667558 26 6 0 0.297043 6.535633 11.627106 27 6 0 -0.052015 7.069623 12.857143 28 6 0 0.257545 8.404727 13.144098 29 6 0 0.916180 9.196312 12.197085 30 6 0 1.259567 8.651595 10.968777 31 6 0 -0.101925 8.963477 14.419369 32 1 0 4.186777 5.673493 0.397879 33 1 0 6.011343 8.818388 2.437645 34 1 0 0.834504 6.458633 4.722677 35 1 0 -0.485373 10.427646 4.555775 36 1 0 3.702977 8.371665 6.689620 37 1 0 0.444814 4.733942 9.348142 38 1 0 0.058838 5.498241 11.419313 39 1 0 -0.559368 6.460445 13.596532 40 1 0 1.153656 10.229118 12.426137 41 1 0 1.769140 9.255233 10.227388 42 1 0 5.326311 8.148218 4.820291 43 1 0 5.584731 6.391273 4.943617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138691 0.000000 3 F 5.944080 5.281467 0.000000 4 O 2.826297 4.926167 4.195775 0.000000 5 H 3.701076 5.051743 4.280246 0.977943 0.000000 6 N 7.612935 7.009322 3.892700 4.855189 4.167975 7 N 5.593309 5.935398 3.868816 2.772900 1.977163 8 N 5.646151 6.166949 2.860243 2.971989 2.558061 9 N 2.566998 5.626973 5.366647 4.194032 5.144405 10 N 9.353195 11.721057 12.331101 11.738860 12.701505 11 C 6.848684 6.462453 4.317209 4.051926 3.210961 12 C 6.916516 6.803999 2.896351 4.281120 3.816766 13 C 4.688253 6.136444 2.741156 2.421612 2.518712 14 C 3.349105 4.910727 2.960834 1.379224 1.911689 15 C 3.677676 3.695077 2.419862 2.480493 2.911858 16 C 3.537678 2.338462 3.597772 2.802849 3.115852 17 C 4.644213 1.341830 3.985766 4.126874 4.327721 18 C 5.576665 2.406878 3.566728 5.044869 5.287032 19 C 5.777370 3.573130 2.345619 4.841354 5.065407 20 C 5.095865 4.064057 1.349312 3.786254 4.021647 21 C 2.868058 4.865471 3.264192 2.399386 3.203676 22 C 1.743719 5.002548 4.685852 2.898328 3.849610 23 C 1.714043 5.962059 7.068907 4.494010 5.398897 24 C 2.543255 6.132658 6.680157 4.928505 5.885570 25 C 3.989061 7.155617 7.741822 6.384760 7.345208 26 C 4.700802 8.031065 9.076052 7.346867 8.293323 27 C 6.077105 9.116131 10.127043 8.681994 9.635335 28 C 6.764172 9.413765 10.020829 9.154249 10.116617 29 C 6.302398 8.690697 8.838960 8.413519 9.367187 30 C 4.985985 7.545378 7.618943 7.027950 7.980528 31 C 8.197726 10.675444 11.285208 10.585223 11.547817 32 H 7.361111 6.707946 5.274198 4.631718 3.697844 33 H 7.418465 7.315527 2.690495 4.966935 4.657374 34 H 2.937064 2.588787 4.475385 2.435050 2.754664 35 H 6.192146 2.679675 4.498729 6.012847 6.305088 36 H 3.745138 5.611329 3.076652 3.329005 4.065003 37 H 2.444190 6.549093 8.099161 5.260890 6.108051 38 H 4.422140 8.040122 9.404461 7.197952 8.111693 39 H 6.774788 9.877840 11.140386 9.474528 10.414991 40 H 7.130213 9.172078 8.990191 9.035353 9.972268 41 H 4.923374 7.130109 6.698319 6.583011 7.508867 42 H 5.270603 6.515709 2.260426 3.356440 3.554423 43 H 4.715288 6.956684 3.797973 2.586269 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184898 1.350380 0.000000 9 N 8.182086 6.613854 6.142425 0.000000 10 N 15.679907 14.229063 13.668455 7.617167 0.000000 11 C 1.355254 1.320839 2.088359 7.811326 15.412403 12 C 1.322253 2.198675 1.340949 7.190811 14.595467 13 C 3.609387 2.432187 1.454941 4.901407 12.349442 14 C 4.488213 2.864709 2.437886 3.775642 11.377461 15 C 4.915706 3.692239 3.264228 3.600448 10.978682 16 C 5.555651 4.181275 4.192823 4.008406 11.112448 17 C 6.123139 5.109868 5.112248 4.808152 11.351565 18 C 6.363255 5.765065 5.467637 5.079860 11.220084 19 C 5.578101 5.239186 4.671262 5.041837 11.449959 20 C 4.687153 4.162553 3.462743 4.531682 11.493298 21 C 5.775242 4.322303 3.753797 2.410074 9.955285 22 C 7.085125 5.388907 5.041844 1.300435 8.874892 23 C 9.194586 7.251479 7.177760 2.308172 7.766532 24 C 9.301566 7.561626 7.250211 1.377874 6.863499 25 C 10.628293 8.973979 8.577698 2.459862 5.388403 26 C 11.808386 10.036352 9.746052 3.743057 4.831445 27 C 13.042300 11.337964 10.981160 4.881143 3.508998 28 C 13.212656 11.681921 11.180735 5.072640 2.595993 29 C 12.179961 10.794317 10.188686 4.225137 3.509230 30 C 10.852209 9.419831 8.847195 2.838805 4.832693 31 C 14.573794 13.090461 12.553319 6.477058 1.158030 32 H 2.151786 2.100887 3.129002 8.564510 16.167998 33 H 2.153095 3.226296 2.128833 7.334011 14.511228 34 H 5.897327 4.200734 4.476073 4.095767 11.190692 35 H 7.401735 6.848921 6.548134 5.492505 10.938110 36 H 6.015764 4.868328 4.027370 2.570705 9.722641 37 H 10.054373 8.028784 8.069416 3.351700 7.732137 38 H 11.851232 9.951061 9.796662 4.099370 5.634644 39 H 13.955036 12.179106 11.887642 5.847062 3.488658 40 H 12.498404 11.270143 10.564004 4.858580 3.489141 41 H 10.072618 8.790627 8.116471 2.463760 5.650716 42 H 3.931981 3.305303 2.070182 4.945843 12.132862 43 H 4.146406 2.796532 2.086433 5.127453 12.456142 11 12 13 14 15 11 C 0.000000 12 C 2.093128 0.000000 13 C 3.481689 2.537091 0.000000 14 C 4.058615 3.622885 1.516477 0.000000 15 C 4.630009 4.123063 2.682704 1.560880 0.000000 16 C 5.026229 5.057791 3.890898 2.586391 1.481509 17 C 5.718541 5.738874 4.980626 3.820023 2.454174 18 C 6.263201 5.854195 5.294652 4.365453 2.817844 19 C 5.706566 4.907774 4.480999 3.867362 2.423195 20 C 4.783477 3.852526 3.153231 2.665907 1.471836 21 C 5.471912 4.789780 2.596786 1.469779 1.577314 22 C 6.610732 6.175778 3.881206 2.616059 2.671863 23 C 8.507139 8.406329 6.082120 4.783958 4.869884 24 C 8.797458 8.378382 6.036768 4.829459 4.723214 25 C 10.196491 9.648328 7.316251 6.184805 5.964123 26 C 11.282900 10.873889 8.500977 7.331651 7.179874 27 C 12.574775 12.065449 9.705418 8.582924 8.358485 28 C 12.881566 12.164940 9.877496 8.846325 8.505697 29 C 11.952894 11.092758 8.888031 7.932545 7.518362 30 C 10.587730 9.788077 7.558380 6.561200 6.185511 31 C 14.280557 13.503656 11.239851 10.244362 9.867730 32 H 1.080355 3.137449 4.463970 4.873944 5.392391 33 H 3.152747 1.080371 2.872469 4.071814 4.445280 34 H 5.138783 5.499944 4.171092 2.766617 2.224214 35 H 7.325667 6.901714 6.326214 5.358623 3.800604 36 H 5.939785 4.879333 2.758652 2.181495 2.210474 37 H 9.279984 9.329179 7.023249 5.722654 5.843341 38 H 11.212531 10.991783 8.604069 7.386348 7.348681 39 H 13.428670 13.007726 10.623995 9.478295 9.295902 40 H 12.381672 11.370862 9.270957 8.414890 7.923220 41 H 9.910392 8.973189 6.840774 5.935037 5.483995 42 H 4.145071 2.665453 1.087029 2.177615 2.912141 43 H 3.901858 3.166315 1.093322 2.117266 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416202 1.452992 0.000000 19 C 2.758843 2.369175 1.346073 0.000000 20 C 2.442457 2.733741 2.358441 1.332735 0.000000 21 C 2.635707 3.734958 4.063623 3.638016 2.650363 22 C 3.088545 4.138888 4.660667 4.591194 3.875139 23 C 4.716163 5.576580 6.321822 6.624540 6.135219 24 C 4.820726 5.567638 6.005661 6.185686 5.770104 25 C 6.076177 6.647938 6.897980 7.102325 6.836021 26 C 7.140102 7.693559 8.057499 8.377697 8.136337 27 C 8.348341 8.798753 9.029470 9.349360 9.199633 28 C 8.633185 8.990083 8.995173 9.218934 9.149564 29 C 7.788013 8.124572 7.982837 8.086281 8.024561 30 C 6.477884 6.914774 6.869006 6.946360 6.785437 31 C 9.999178 10.284196 10.205966 10.433911 10.433066 32 H 5.544661 6.156043 6.826616 6.427028 5.617107 33 H 5.554130 6.156226 6.029366 4.912728 3.902676 34 H 1.082996 2.110143 3.400619 3.841590 3.432907 35 H 3.304133 2.190341 1.088587 2.162401 3.331243 36 H 3.477788 4.390910 4.382198 3.706178 2.727198 37 H 5.538495 6.342258 7.177055 7.585918 7.140513 38 H 7.184741 7.807813 8.355548 8.744984 8.444603 39 H 9.206261 9.654317 9.957134 10.338442 10.192561 40 H 8.290082 8.542510 8.220697 8.237279 8.247602 41 H 5.938426 6.356144 6.161132 6.096469 5.929740 42 H 4.316067 5.255535 5.274636 4.259726 2.958359 43 H 4.670241 5.864384 6.283173 5.524003 4.197018 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889548 2.424062 0.000000 24 C 3.613840 2.216931 1.368217 0.000000 25 C 4.865860 3.587785 2.539854 1.475223 0.000000 26 C 6.100847 4.723349 3.020302 2.507301 1.401420 27 C 7.285636 5.975211 4.404340 3.778530 2.422135 28 C 7.450718 6.306156 5.207678 4.267524 2.792411 29 C 6.488321 5.517910 4.955734 3.765187 2.422326 30 C 5.126417 4.131527 3.774768 2.485967 1.400770 31 C 8.831528 7.726776 6.621491 5.705475 4.230373 32 H 6.297315 7.325328 9.051883 9.463082 10.891617 33 H 5.004946 6.456872 8.791507 8.601569 9.775772 34 H 2.958470 3.054267 4.257433 4.664366 6.007893 35 H 4.881992 5.286573 6.702596 6.299527 7.006531 36 H 1.085501 2.132738 4.487648 3.914851 4.949181 37 H 4.931522 3.482884 1.080122 2.213068 2.945916 38 H 6.298175 4.843556 2.718594 2.735289 2.162836 39 H 8.231032 6.870084 5.065361 4.654231 3.406307 40 H 6.949433 6.155299 5.899356 4.635138 3.406680 41 H 4.468977 3.733098 4.043131 2.677209 2.147324 42 H 2.751463 4.143641 6.477039 6.201838 7.348654 43 H 3.087677 4.117434 6.093164 6.141842 7.421141 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407559 1.400241 0.000000 29 C 2.790595 2.428144 1.399014 0.000000 30 C 2.416019 2.790844 2.407699 1.386857 0.000000 31 C 3.721604 2.455550 1.437963 2.455463 3.722569 32 H 11.915068 13.234416 13.614867 12.740813 11.365805 33 H 11.059403 12.181478 12.161638 11.015906 9.766647 34 H 6.925744 8.205410 8.662592 7.960423 6.633515 35 H 8.109480 8.965312 8.854570 7.865758 6.879372 36 H 6.272972 7.337140 7.316583 6.227235 4.935565 37 H 2.908884 4.244447 5.283845 5.315205 4.317208 38 H 1.084483 2.132811 3.385562 3.875009 3.404171 39 H 2.148890 1.084067 2.156914 3.408909 3.874888 40 H 3.874799 3.409079 2.155664 1.084227 2.150278 41 H 3.394481 3.874158 3.393446 2.147258 1.083374 42 H 8.615492 9.730403 9.749049 8.658225 7.388889 43 H 8.523469 9.739453 9.984028 9.070635 7.753622 31 32 33 34 35 31 C 0.000000 32 H 15.027280 0.000000 33 H 13.451944 4.168939 0.000000 34 H 10.058677 5.527934 6.131026 0.000000 35 H 9.979044 7.856147 7.020221 4.186048 0.000000 36 H 8.635772 6.862958 4.858745 3.969470 5.130558 37 H 6.626103 9.746396 9.768516 4.951903 7.500020 38 H 4.586289 11.770412 11.275019 6.809475 8.467784 39 H 2.674227 14.048117 13.162632 8.982660 9.873168 40 H 2.674193 13.214860 11.196305 8.582640 8.041668 41 H 4.599860 10.737461 8.880722 6.244706 6.214867 42 H 11.057699 5.194278 2.568151 4.800058 6.248314 43 H 11.346549 4.809700 3.514653 4.755840 7.299924 36 37 38 39 40 36 H 0.000000 37 H 5.560251 0.000000 38 H 6.626185 2.241178 0.000000 39 H 8.338212 4.694466 2.459328 0.000000 40 H 6.546510 6.338254 4.959186 4.301997 0.000000 41 H 4.127496 4.792596 4.296604 4.958217 2.482291 42 H 2.485866 7.482495 8.849619 10.701037 8.921328 43 H 3.242141 6.968883 8.559652 10.612618 9.505345 41 42 43 41 H 0.000000 42 H 6.566251 0.000000 43 H 7.118936 1.780125 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277942 0.0637800 0.0619043 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4133960848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000174 -0.000169 0.000095 Rot= 1.000000 0.000003 -0.000004 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 -0.000001787 -0.000002154 -0.000004309 2 9 0.000003475 0.000004454 0.000001512 3 9 0.000003687 0.000003358 -0.000000886 4 8 0.000002243 0.000005303 0.000002967 5 1 0.000001705 0.000002877 0.000001965 6 7 0.000005731 0.000007405 -0.000002731 7 7 -0.000002723 0.000000619 0.000000480 8 7 0.000001309 0.000000483 0.000003032 9 7 0.000001776 0.000001400 0.000002005 10 7 -0.000000571 -0.000001565 0.000004067 11 6 0.000005330 0.000008638 0.000004914 12 6 -0.000005596 -0.000002614 -0.000013428 13 6 0.000003004 0.000002805 -0.000001773 14 6 -0.000008964 -0.000023584 0.000002488 15 6 0.000010919 0.000019289 0.000001884 16 6 -0.000000586 0.000000121 -0.000000029 17 6 -0.000003508 -0.000006713 -0.000000796 18 6 0.000001455 0.000007916 -0.000000115 19 6 0.000002490 0.000005312 0.000003421 20 6 -0.000011025 -0.000010634 0.000002043 21 6 -0.000001528 0.000002372 -0.000011005 22 6 0.000000562 -0.000002006 0.000004141 23 6 0.000001739 -0.000002968 -0.000002566 24 6 -0.000000920 0.000000343 -0.000000891 25 6 -0.000000988 -0.000003161 -0.000001254 26 6 -0.000001224 -0.000004058 -0.000000402 27 6 -0.000001555 -0.000004658 0.000000974 28 6 -0.000000182 0.000000269 0.000003268 29 6 0.000001448 -0.000001184 -0.000001998 30 6 0.000000526 0.000002721 0.000002693 31 6 -0.000000600 -0.000008093 -0.000005910 32 1 0.000000138 0.000003081 0.000001417 33 1 -0.000000012 0.000000309 0.000002286 34 1 0.000000134 0.000002291 -0.000000853 35 1 -0.000001516 -0.000001223 -0.000000170 36 1 -0.000001276 -0.000001620 0.000003532 37 1 0.000000485 0.000000102 -0.000001723 38 1 -0.000000146 -0.000000515 -0.000000754 39 1 -0.000000240 -0.000002321 -0.000000819 40 1 -0.000000569 -0.000002840 0.000001340 41 1 -0.000000736 -0.000002365 0.000001109 42 1 -0.000000934 0.000000801 0.000000678 43 1 -0.000000967 0.000002007 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023584 RMS 0.000004520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007705 RMS 0.000002208 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= -1.28D-08 DEPred=-9.20D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.48D-03 DXMaxT set to 3.30D-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 --- 0.00013 0.00174 0.00268 0.00839 0.00956 Eigenvalues --- 0.01350 0.01470 0.01551 0.01713 0.01792 Eigenvalues --- 0.01794 0.01867 0.01877 0.02014 0.02074 Eigenvalues --- 0.02096 0.02144 0.02147 0.02163 0.02181 Eigenvalues --- 0.02182 0.02205 0.02209 0.02222 0.02367 Eigenvalues --- 0.02435 0.02482 0.02517 0.02537 0.02590 Eigenvalues --- 0.02804 0.03229 0.04353 0.04835 0.05654 Eigenvalues --- 0.05804 0.05949 0.06486 0.06688 0.07047 Eigenvalues --- 0.08178 0.08570 0.09195 0.10561 0.12405 Eigenvalues --- 0.12880 0.15316 0.15813 0.15864 0.15967 Eigenvalues --- 0.15991 0.15998 0.16003 0.16010 0.16082 Eigenvalues --- 0.16547 0.17052 0.17800 0.20149 0.20768 Eigenvalues --- 0.22002 0.22456 0.22809 0.22892 0.23740 Eigenvalues --- 0.23850 0.24114 0.24332 0.24612 0.24756 Eigenvalues --- 0.25020 0.25515 0.26018 0.26428 0.27766 Eigenvalues --- 0.29781 0.30066 0.30724 0.31096 0.32517 Eigenvalues --- 0.33334 0.34167 0.34350 0.34426 0.34978 Eigenvalues --- 0.35032 0.35107 0.35249 0.35293 0.35395 Eigenvalues --- 0.35435 0.35453 0.35585 0.35652 0.35876 Eigenvalues --- 0.35981 0.36030 0.37251 0.39887 0.41903 Eigenvalues --- 0.42493 0.43128 0.45752 0.46090 0.46473 Eigenvalues --- 0.46822 0.47667 0.48148 0.49012 0.49860 Eigenvalues --- 0.50544 0.51292 0.51883 0.52309 0.53764 Eigenvalues --- 0.55109 0.56243 0.57568 0.58566 0.61394 Eigenvalues --- 0.64479 0.67775 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.66253947D-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: 1.44915 -0.30802 -0.14114 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046351 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00001 0.00000 -0.00001 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 0.00000 -0.00000 -0.00000 2.53569 R4 2.54983 0.00000 0.00000 0.00001 0.00001 2.54984 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60636 -0.00001 -0.00002 -0.00001 -0.00003 2.60633 R7 2.56106 -0.00000 -0.00001 0.00001 -0.00000 2.56106 R8 2.49870 -0.00001 -0.00000 -0.00001 -0.00001 2.49869 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00001 -0.00000 0.00000 2.49603 R11 2.53403 0.00001 0.00000 0.00000 0.00001 2.53403 R12 2.74944 0.00000 0.00001 -0.00001 0.00000 2.74944 R13 2.45747 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60380 -0.00000 0.00001 -0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86573 0.00001 0.00001 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00001 0.00000 -0.00000 2.06607 R21 2.94964 0.00000 0.00006 0.00000 0.00007 2.94970 R22 2.77748 -0.00000 -0.00000 -0.00001 -0.00001 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78137 -0.00001 -0.00000 -0.00002 -0.00002 2.78134 R25 2.98069 0.00000 -0.00007 0.00003 -0.00004 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74576 0.00000 0.00000 0.00000 0.00001 2.74577 R29 2.54371 0.00000 -0.00001 0.00001 0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51850 0.00000 -0.00001 0.00001 0.00000 2.51851 R32 2.79268 0.00000 0.00002 -0.00001 0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00001 2.58556 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00001 0.00000 0.00001 2.78778 R37 2.64830 0.00000 0.00001 -0.00000 0.00001 2.64831 R38 2.64707 0.00000 0.00001 -0.00000 0.00001 2.64708 R39 2.61846 0.00000 -0.00001 0.00000 -0.00000 2.61846 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00001 2.04937 R41 2.64607 0.00000 0.00001 -0.00000 0.00001 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71736 -0.00000 -0.00001 0.00000 -0.00001 2.71734 R45 2.62078 -0.00000 -0.00001 0.00000 -0.00001 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00001 2.04728 A1 1.55366 -0.00000 0.00001 -0.00001 -0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79480 -0.00001 0.00001 -0.00002 -0.00001 1.79478 A4 1.79500 -0.00000 0.00001 -0.00001 -0.00001 1.79499 A5 1.91219 -0.00000 -0.00000 -0.00000 -0.00001 1.91218 A6 2.09746 0.00000 0.00001 -0.00001 -0.00000 2.09746 A7 2.27351 0.00000 -0.00000 0.00001 0.00001 2.27352 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99858 0.00001 -0.00001 0.00002 0.00001 1.99859 A10 2.15961 -0.00000 0.00002 -0.00001 0.00001 2.15961 A11 2.12500 -0.00001 -0.00001 -0.00001 -0.00002 2.12498 A12 1.92420 0.00001 -0.00000 0.00001 0.00001 1.92421 A13 2.21694 -0.00000 0.00000 0.00000 0.00001 2.21695 A14 2.14204 -0.00001 -0.00000 -0.00002 -0.00002 2.14202 A15 1.92408 0.00001 0.00002 0.00000 0.00002 1.92410 A16 1.88818 -0.00000 -0.00000 0.00000 0.00000 1.88818 A17 1.90415 -0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96317 -0.00000 -0.00000 -0.00001 -0.00001 1.96316 A19 1.87326 -0.00000 -0.00002 0.00001 -0.00001 1.87326 A20 1.91043 0.00000 -0.00001 0.00000 -0.00000 1.91043 A21 1.97945 0.00000 0.00002 0.00001 0.00003 1.97948 A22 2.00575 0.00000 0.00002 0.00001 0.00003 2.00578 A23 2.00200 -0.00000 0.00001 -0.00000 0.00001 2.00200 A24 2.11743 -0.00001 -0.00002 -0.00003 -0.00005 2.11739 A25 2.10856 -0.00000 -0.00002 -0.00001 -0.00003 2.10853 A26 2.03200 -0.00000 -0.00005 0.00001 -0.00004 2.03196 A27 2.14726 0.00001 -0.00003 0.00004 0.00001 2.14727 A28 1.94754 -0.00000 -0.00001 -0.00001 -0.00001 1.94753 A29 2.07654 -0.00000 0.00000 -0.00001 -0.00001 2.07653 A30 2.10654 0.00000 0.00008 -0.00002 0.00006 2.10660 A31 2.10010 0.00000 0.00001 -0.00001 -0.00000 2.10010 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 -0.00001 0.00001 -0.00000 2.09759 A34 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A35 2.07428 -0.00000 -0.00001 -0.00001 -0.00002 2.07427 A36 2.08171 0.00000 0.00001 0.00000 0.00001 2.08172 A37 2.01752 -0.00000 -0.00003 0.00002 -0.00001 2.01751 A38 2.06532 -0.00000 0.00000 -0.00002 -0.00002 2.06530 A39 2.18087 0.00000 0.00002 0.00000 0.00003 2.18090 A40 2.15343 -0.00000 0.00004 -0.00005 -0.00001 2.15342 A41 2.06065 -0.00000 0.00001 -0.00000 0.00000 2.06066 A42 2.12905 -0.00000 0.00000 -0.00002 -0.00002 2.12903 A43 2.08495 0.00000 -0.00001 0.00003 0.00002 2.08497 A44 2.18387 -0.00000 -0.00002 -0.00001 -0.00003 2.18385 A45 2.03211 0.00000 -0.00001 0.00002 0.00001 2.03213 A46 2.12842 0.00000 -0.00000 0.00002 0.00001 2.12843 A47 1.93506 -0.00000 0.00003 -0.00001 0.00002 1.93508 A48 1.94954 -0.00000 -0.00001 -0.00001 -0.00002 1.94951 A49 1.99286 0.00000 -0.00000 0.00001 0.00001 1.99286 A50 2.19239 -0.00000 -0.00001 -0.00000 -0.00001 2.19238 A51 2.09787 0.00000 0.00001 -0.00000 0.00001 2.09787 A52 1.93214 0.00000 -0.00001 0.00001 0.00000 1.93214 A53 2.10004 -0.00000 -0.00002 0.00000 -0.00002 2.10002 A54 2.25100 -0.00000 0.00003 -0.00001 0.00002 2.25102 A55 1.99651 -0.00000 0.00000 -0.00001 -0.00000 1.99651 A56 2.07840 -0.00000 -0.00001 0.00000 -0.00000 2.07840 A57 2.20826 0.00000 0.00000 0.00000 0.00001 2.20826 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 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 A63 2.07533 0.00000 -0.00001 -0.00000 -0.00001 2.07532 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09091 -0.00000 -0.00000 -0.00000 -0.00001 2.09090 A69 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07833 -0.00000 0.00000 -0.00001 -0.00000 2.07833 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14166 0.00000 -0.00003 0.00003 0.00000 3.14166 A77 3.14161 0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00861 -0.00000 0.00001 -0.00001 0.00000 0.00861 D2 3.13763 -0.00000 -0.00002 0.00005 0.00002 3.13766 D3 -0.00909 0.00000 0.00000 0.00002 0.00002 -0.00907 D4 3.13153 0.00000 0.00007 0.00000 0.00007 3.13160 D5 -0.89816 0.00000 0.00002 0.00007 0.00010 -0.89806 D6 1.64428 0.00000 0.00005 0.00006 0.00010 1.64439 D7 2.86384 0.00000 0.00001 0.00008 0.00008 2.86393 D8 -0.00673 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13458 -0.00000 -0.00001 -0.00001 -0.00001 3.13457 D10 0.00550 0.00000 0.00001 0.00000 0.00002 0.00552 D11 -3.13133 -0.00000 -0.00004 0.00001 -0.00003 -3.13136 D12 -0.00131 0.00000 0.00002 -0.00000 0.00002 -0.00129 D13 3.13367 0.00000 -0.00002 0.00001 -0.00000 3.13367 D14 0.00508 -0.00000 -0.00001 0.00000 -0.00001 0.00507 D15 -3.13624 -0.00000 -0.00001 0.00001 -0.00000 -3.13624 D16 -0.00282 -0.00000 -0.00002 -0.00000 -0.00002 -0.00284 D17 3.13426 0.00000 0.00003 -0.00001 0.00002 3.13428 D18 -3.13692 -0.00000 0.00002 -0.00002 0.00000 -3.13692 D19 0.00015 0.00000 0.00007 -0.00002 0.00005 0.00020 D20 -0.82765 -0.00000 0.00006 -0.00007 -0.00001 -0.82765 D21 -2.98094 -0.00000 0.00005 -0.00006 -0.00001 -2.98094 D22 1.22528 0.00000 0.00005 -0.00006 -0.00000 1.22528 D23 2.30579 -0.00000 0.00001 -0.00005 -0.00003 2.30575 D24 0.15250 0.00000 0.00000 -0.00004 -0.00003 0.15246 D25 -1.92447 0.00000 0.00001 -0.00004 -0.00003 -1.92450 D26 -0.00554 -0.00000 -0.00002 -0.00001 -0.00003 -0.00557 D27 -3.13531 -0.00000 0.00001 -0.00006 -0.00005 -3.13536 D28 -0.00176 0.00000 0.00002 0.00003 0.00005 -0.00172 D29 -3.13783 0.00000 -0.00001 0.00002 0.00001 -3.13782 D30 1.20784 0.00000 -0.00004 0.00001 -0.00003 1.20781 D31 -1.29191 -0.00000 -0.00008 0.00001 -0.00007 -1.29198 D32 -2.59608 0.00000 -0.00001 0.00001 -0.00000 -2.59608 D33 -2.96636 0.00000 -0.00004 0.00001 -0.00002 -2.96638 D34 0.81708 -0.00000 -0.00007 0.00001 -0.00006 0.81702 D35 -0.48709 0.00000 -0.00000 0.00001 0.00001 -0.48708 D36 -0.86407 0.00000 -0.00005 0.00001 -0.00004 -0.86411 D37 2.91937 -0.00000 -0.00009 0.00001 -0.00008 2.91929 D38 1.61520 0.00000 -0.00002 0.00001 -0.00001 1.61519 D39 -0.03993 -0.00000 -0.00003 0.00002 -0.00002 -0.03995 D40 -2.56017 -0.00000 0.00012 -0.00006 0.00005 -2.56011 D41 2.45091 0.00000 0.00000 0.00002 0.00002 2.45093 D42 -0.06932 0.00000 0.00015 -0.00006 0.00009 -0.06923 D43 0.07404 0.00000 0.00002 0.00000 0.00002 0.07406 D44 2.66955 -0.00000 -0.00006 -0.00000 -0.00006 2.66949 D45 -2.39732 -0.00000 -0.00001 -0.00000 -0.00001 -2.39733 D46 0.19819 -0.00000 -0.00009 -0.00001 -0.00010 0.19809 D47 -2.87011 -0.00000 0.00017 -0.00009 0.00008 -2.87003 D48 0.28658 -0.00000 0.00017 -0.00010 0.00007 0.28665 D49 -0.28108 0.00000 0.00003 -0.00001 0.00002 -0.28106 D50 2.87560 0.00000 0.00003 -0.00002 0.00001 2.87561 D51 2.29936 0.00000 0.00019 -0.00008 0.00010 2.29946 D52 -0.82715 0.00000 0.00019 -0.00009 0.00010 -0.82705 D53 0.06217 -0.00000 -0.00014 0.00006 -0.00008 0.06209 D54 3.06654 0.00000 -0.00018 0.00012 -0.00005 3.06649 D55 -2.48427 -0.00000 0.00001 -0.00002 -0.00000 -2.48427 D56 0.52010 0.00000 -0.00002 0.00004 0.00003 0.52013 D57 1.22943 0.00000 -0.00012 0.00005 -0.00006 1.22936 D58 -2.04939 0.00000 -0.00015 0.00012 -0.00003 -2.04942 D59 -0.20648 0.00000 -0.00006 0.00004 -0.00002 -0.20650 D60 -2.55849 0.00000 -0.00008 0.00005 -0.00003 -2.55852 D61 2.32194 0.00000 0.00008 -0.00004 0.00004 2.32198 D62 -0.03007 0.00000 0.00006 -0.00003 0.00003 -0.03004 D63 3.13396 0.00000 -0.00001 0.00001 -0.00000 3.13395 D64 -0.21001 -0.00000 -0.00001 0.00000 -0.00001 -0.21002 D65 -0.02283 0.00000 -0.00002 0.00002 0.00000 -0.02283 D66 2.91639 0.00000 -0.00002 0.00001 -0.00000 2.91639 D67 -2.83370 -0.00000 -0.00003 -0.00002 -0.00005 -2.83375 D68 0.50809 -0.00000 -0.00002 -0.00005 -0.00007 0.50802 D69 0.50614 -0.00000 -0.00003 -0.00001 -0.00004 0.50610 D70 -2.43526 -0.00000 -0.00002 -0.00004 -0.00007 -2.43532 D71 -0.27045 0.00000 0.00004 0.00005 0.00009 -0.27036 D72 2.65592 0.00000 0.00003 0.00008 0.00011 2.65603 D73 2.74680 -0.00000 -0.00005 0.00000 -0.00005 2.74675 D74 -0.25200 -0.00000 -0.00002 -0.00006 -0.00008 -0.25208 D75 -0.11259 -0.00000 0.00007 -0.00014 -0.00006 -0.11265 D76 3.01574 -0.00000 0.00004 -0.00008 -0.00004 3.01570 D77 1.20692 0.00000 0.00012 -0.00014 -0.00002 1.20690 D78 -1.94793 0.00000 0.00009 -0.00008 0.00000 -1.94793 D79 -2.72997 -0.00000 0.00015 -0.00014 0.00001 -2.72996 D80 0.39836 -0.00000 0.00012 -0.00009 0.00003 0.39839 D81 0.00820 -0.00000 -0.00001 -0.00003 -0.00004 0.00816 D82 -3.13940 -0.00000 0.00002 -0.00002 -0.00000 -3.13940 D83 -3.13231 -0.00000 -0.00009 -0.00001 -0.00010 -3.13241 D84 0.00327 0.00000 -0.00005 -0.00001 -0.00006 0.00321 D85 -3.05885 -0.00000 -0.00069 -0.00007 -0.00076 -3.05960 D86 0.08406 -0.00000 -0.00069 -0.00006 -0.00075 0.08331 D87 0.08901 -0.00000 -0.00073 -0.00007 -0.00080 0.08821 D88 -3.05127 -0.00000 -0.00073 -0.00007 -0.00080 -3.05207 D89 -3.13537 -0.00000 -0.00004 0.00000 -0.00004 -3.13542 D90 0.01194 -0.00000 -0.00009 -0.00001 -0.00010 0.01185 D91 0.00491 -0.00000 -0.00004 -0.00001 -0.00004 0.00487 D92 -3.13096 -0.00000 -0.00009 -0.00001 -0.00010 -3.13106 D93 3.13649 0.00000 0.00003 0.00000 0.00003 3.13652 D94 -0.00399 0.00000 0.00003 0.00000 0.00003 -0.00396 D95 -0.00382 0.00000 0.00003 0.00001 0.00004 -0.00378 D96 3.13889 0.00000 0.00003 0.00001 0.00003 3.13892 D97 -0.00250 0.00000 0.00002 0.00000 0.00002 -0.00248 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D99 3.13345 0.00000 0.00007 0.00001 0.00008 3.13353 D100 -0.00540 -0.00000 0.00005 0.00000 0.00005 -0.00535 D101 -0.00104 -0.00000 0.00001 -0.00000 0.00001 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14105 D103 3.13782 0.00000 0.00003 0.00001 0.00004 3.13785 D104 -0.00219 -0.00000 0.00002 0.00000 0.00002 -0.00216 D105 0.00212 0.00000 -0.00002 0.00000 -0.00002 0.00210 D106 -3.14064 -0.00000 -0.00001 -0.00000 -0.00001 -3.14065 D107 -3.14107 0.00000 -0.00001 0.00001 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00000 -0.00000 -0.00001 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002621 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-3.495711D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646956 5.300928 7.296886 2 9 0 -1.111764 7.921193 3.842931 3 9 0 3.888756 9.620256 3.883721 4 8 0 3.115199 5.624534 4.903731 5 1 0 3.257094 5.387648 3.965584 6 7 0 5.255879 7.457412 0.950096 7 7 0 4.349215 6.053371 2.457822 8 7 0 4.951147 7.088567 3.081977 9 7 0 2.054320 7.542655 8.479345 10 7 0 -0.391249 9.413478 15.446434 11 6 0 4.555216 6.320501 1.180785 12 6 0 5.483224 7.914867 2.169683 13 6 0 4.939567 7.173583 4.534387 14 6 0 3.539854 6.927005 5.063273 15 6 0 2.419560 8.005410 4.927488 16 6 0 1.063665 7.509273 4.595422 17 6 0 0.117236 8.360042 4.155144 18 6 0 0.345725 9.791362 4.256705 19 6 0 1.633361 10.179956 4.202825 20 6 0 2.658882 9.344449 4.365380 21 6 0 3.075627 7.577796 6.296642 22 6 0 2.296339 6.917786 7.364851 23 6 0 1.009138 5.522551 8.872327 24 6 0 1.323823 6.764993 9.351216 25 6 0 0.953308 7.318337 10.667583 26 6 0 0.296321 6.535885 11.626815 27 6 0 -0.052708 7.069864 12.856861 28 6 0 0.257616 8.404724 13.144143 29 6 0 0.916977 9.196077 12.197439 30 6 0 1.260337 8.651372 10.969121 31 6 0 -0.101828 8.963455 14.419422 32 1 0 4.187010 5.673350 0.397980 33 1 0 6.011102 8.818630 2.437555 34 1 0 0.834545 6.458486 4.722807 35 1 0 -0.485724 10.427354 4.555414 36 1 0 3.702891 8.371798 6.689594 37 1 0 0.445126 4.733838 9.348229 38 1 0 0.057451 5.498704 11.418749 39 1 0 -0.560651 6.460876 13.596002 40 1 0 1.155029 10.228695 12.426740 41 1 0 1.770464 9.254829 10.227971 42 1 0 5.326155 8.148503 4.820241 43 1 0 5.584810 6.391605 4.943678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138690 0.000000 3 F 5.944069 5.281447 0.000000 4 O 2.826243 4.926170 4.195784 0.000000 5 H 3.701032 5.051813 4.280266 0.977941 0.000000 6 N 7.612916 7.009312 3.892695 4.855221 4.168001 7 N 5.593292 5.935451 3.868834 2.772934 1.977185 8 N 5.646131 6.166945 2.860230 2.972017 2.558067 9 N 2.567001 5.627052 5.366688 4.194005 5.144392 10 N 9.353207 11.721235 12.331161 11.738819 12.701482 11 C 6.848665 6.462500 4.317224 4.051956 3.210988 12 C 6.916490 6.803944 2.896309 4.281142 3.816772 13 C 4.688233 6.136419 2.741127 2.421629 2.518694 14 C 3.349062 4.910722 2.960857 1.379208 1.911673 15 C 3.677661 3.695079 2.419858 2.480534 2.911942 16 C 3.537644 2.338464 3.597764 2.802871 3.115946 17 C 4.644219 1.341830 3.985746 4.126883 4.327791 18 C 5.576729 2.406868 3.566716 5.044907 5.287110 19 C 5.777397 3.573128 2.345612 4.841382 5.065473 20 C 5.095859 4.064035 1.349317 3.786266 4.021687 21 C 2.868052 4.865477 3.264200 2.399375 3.203671 22 C 1.743716 5.002590 4.685872 2.898300 3.849595 23 C 1.714042 5.962091 7.068916 4.493957 5.398854 24 C 2.543260 6.132706 6.680187 4.928468 5.885545 25 C 3.989071 7.155685 7.741864 6.384727 7.345188 26 C 4.700810 8.030606 9.076036 7.346869 8.293315 27 C 6.077114 9.115772 10.127037 8.681987 9.635323 28 C 6.764187 9.413902 10.020883 9.154214 10.116598 29 C 6.302418 8.691313 8.839078 8.413459 9.367162 30 C 4.986007 7.546033 7.619069 7.027889 7.980506 31 C 8.197736 10.675601 11.285262 10.585180 11.547792 32 H 7.361078 6.708017 5.274222 4.631733 3.697860 33 H 7.418429 7.315442 2.690419 4.966943 4.657368 34 H 2.936977 2.588786 4.475383 2.435075 2.754783 35 H 6.192273 2.679627 4.498739 6.012907 6.305175 36 H 3.745120 5.611367 3.076705 3.328986 4.064987 37 H 2.444175 6.549156 8.099167 5.260817 6.107986 38 H 4.422148 8.039188 9.404400 7.197994 8.111703 39 H 6.774796 9.877178 11.140345 9.474541 10.414986 40 H 7.130237 9.173042 8.990363 9.035277 9.972241 41 H 4.923398 7.131238 6.698522 6.582924 7.508838 42 H 5.270575 6.515643 2.260364 3.356444 3.554402 43 H 4.715280 6.956679 3.797933 2.586305 2.717142 6 7 8 9 10 6 N 0.000000 7 N 2.250912 0.000000 8 N 2.184908 1.350379 0.000000 9 N 8.182105 6.613868 6.142426 0.000000 10 N 15.679926 14.229068 13.668439 7.617159 0.000000 11 C 1.355253 1.320840 2.088353 7.811347 15.412423 12 C 1.322249 2.198673 1.340953 7.190811 14.595457 13 C 3.609398 2.432183 1.454943 4.901384 12.349393 14 C 4.488240 2.864729 2.437906 3.775631 11.377441 15 C 4.915756 3.692327 3.264269 3.600449 10.978685 16 C 5.555695 4.181366 4.192854 4.008413 11.112481 17 C 6.123130 5.109919 5.112243 4.808236 11.351719 18 C 6.363223 5.765110 5.467632 5.080027 11.220338 19 C 5.578093 5.239236 4.671262 5.041943 11.450122 20 C 4.687160 4.162595 3.462745 4.531740 11.493382 21 C 5.775252 4.322318 3.753797 2.410083 9.955283 22 C 7.085136 5.388918 5.041843 1.300436 8.874886 23 C 9.194576 7.251466 7.177743 2.308173 7.766549 24 C 9.301576 7.561632 7.250209 1.377876 6.863500 25 C 10.628312 8.973990 8.577700 2.459864 5.388401 26 C 11.808418 10.036393 9.746133 3.743088 4.831437 27 C 13.042329 11.337998 10.981225 4.881162 3.508992 28 C 13.212676 11.681930 11.180728 5.072636 2.595988 29 C 12.179974 10.794304 10.188611 4.225112 3.509229 30 C 10.852224 9.419819 8.847118 2.838775 4.832688 31 C 14.573810 13.090464 12.553304 6.477049 1.158032 32 H 2.151788 2.100875 3.128991 8.564528 16.168023 33 H 2.153094 3.226288 2.128826 7.333994 14.511198 34 H 5.897405 4.200855 4.476130 4.095712 11.190654 35 H 7.401681 6.848960 6.548136 5.492773 10.938519 36 H 6.015788 4.868340 4.027372 2.570696 9.722620 37 H 10.054344 8.028747 8.069380 3.351704 7.732184 38 H 11.851282 9.951136 9.796821 4.099429 5.634628 39 H 13.955072 12.179158 11.887752 5.847093 3.488647 40 H 12.498414 11.270115 10.563878 4.858545 3.489141 41 H 10.072626 8.790592 8.116321 2.463697 5.650711 42 H 3.931993 3.305301 2.070183 4.945807 12.132801 43 H 4.146424 2.796530 2.086437 5.127399 12.456038 11 12 13 14 15 11 C 0.000000 12 C 2.093113 0.000000 13 C 3.481684 2.537102 0.000000 14 C 4.058636 3.622902 1.516483 0.000000 15 C 4.630091 4.123072 2.682705 1.560915 0.000000 16 C 5.026316 5.057787 3.890891 2.586393 1.481510 17 C 5.718584 5.738820 4.980601 3.820027 2.454175 18 C 6.263225 5.854126 5.294645 4.365496 2.817866 19 C 5.706606 4.907722 4.480983 3.867399 2.423199 20 C 4.783513 3.852492 3.153212 2.665933 1.471823 21 C 5.471925 4.789772 2.596767 1.469774 1.577295 22 C 6.610745 6.175772 3.881187 2.616042 2.671862 23 C 8.507127 8.406310 6.082097 4.783922 4.869870 24 C 8.797467 8.378378 6.036753 4.829440 4.723202 25 C 10.196508 9.648331 7.316236 6.184792 5.964114 26 C 11.282913 10.873954 8.501113 7.331682 7.179736 27 C 12.574788 12.065502 9.705522 8.582945 8.358368 28 C 12.881587 12.164937 9.877463 8.846310 8.505696 29 C 11.952925 11.092700 8.887862 7.932497 7.518486 30 C 10.587763 9.788019 7.558201 6.561150 6.185660 31 C 14.280574 13.503646 11.239806 10.244341 9.867728 32 H 1.080353 3.137435 4.463956 4.873953 5.392479 33 H 3.152733 1.080370 2.872467 4.071819 4.445252 34 H 5.138906 5.499972 4.171100 2.766608 2.224217 35 H 7.325671 6.901640 6.326236 5.358698 3.800648 36 H 5.939803 4.879340 2.758623 2.181497 2.210474 37 H 9.279951 9.329142 7.023207 5.722602 5.843331 38 H 11.212545 10.991909 8.604343 7.386424 7.348442 39 H 13.428679 13.007815 10.624181 9.478338 9.295718 40 H 12.381711 11.370765 9.270689 8.414820 7.923434 41 H 9.910434 8.973075 6.840446 5.934948 5.484294 42 H 4.145067 2.665466 1.087028 2.177612 2.912091 43 H 3.901857 3.166337 1.093319 2.117263 3.552948 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416216 1.452997 0.000000 19 C 2.758847 2.369176 1.346074 0.000000 20 C 2.442438 2.733718 2.358440 1.332737 0.000000 21 C 2.635685 3.734970 4.063691 3.638054 2.650379 22 C 3.088540 4.138938 4.660784 4.591264 3.875171 23 C 4.716137 5.576617 6.321933 6.624600 6.135236 24 C 4.820706 5.567692 6.005800 6.185767 5.770141 25 C 6.076165 6.648010 6.898142 7.102425 6.836071 26 C 7.139803 7.693210 8.057238 8.377503 8.136225 27 C 8.348099 8.798485 9.029286 9.349217 9.199550 28 C 8.633202 8.990206 8.995392 9.219072 9.149636 29 C 7.788292 8.125088 7.983480 8.086723 8.024799 30 C 6.478203 6.915334 6.869689 6.946833 6.785697 31 C 9.999200 10.284333 10.206202 10.434061 10.433142 32 H 5.544764 6.156107 6.826658 6.427088 5.617153 33 H 5.554092 6.156141 6.029263 4.912637 3.902611 34 H 1.082994 2.110139 3.400626 3.841591 3.432890 35 H 3.304150 2.190333 1.088586 2.162417 3.331268 36 H 3.477790 4.390957 4.382315 3.706266 2.727265 37 H 5.538484 6.342318 7.177190 7.585993 7.140534 38 H 7.184195 7.807099 8.354933 8.744552 8.444360 39 H 9.205867 9.653816 9.956713 10.338135 10.192387 40 H 8.290546 8.543313 8.221661 8.237959 8.247969 41 H 5.939035 6.357125 6.162286 6.097298 5.930201 42 H 4.316014 5.255468 5.274585 4.259664 2.958299 43 H 4.670248 5.864375 6.283176 5.523985 4.196995 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889546 2.424057 0.000000 24 C 3.613847 2.216930 1.368219 0.000000 25 C 4.865870 3.587787 2.539865 1.475227 0.000000 26 C 6.100891 4.723373 3.020291 2.507310 1.401423 27 C 7.285669 5.975227 4.404340 3.778537 2.422137 28 C 7.450723 6.306155 5.207699 4.267530 2.792413 29 C 6.488299 5.517895 4.955771 3.765194 2.422331 30 C 5.126394 4.131512 3.774808 2.485976 1.400776 31 C 8.831526 7.726769 6.621506 5.705474 4.230369 32 H 6.297324 7.325335 9.051859 9.463083 10.891628 33 H 5.004920 6.456850 8.791477 8.601553 9.775762 34 H 2.958422 3.054209 4.257343 4.664280 6.007813 35 H 4.882118 5.286765 6.702794 6.299767 7.006812 36 H 1.085500 2.132725 4.487633 3.914846 4.949181 37 H 4.931513 3.482873 1.080120 2.213077 2.945943 38 H 6.298254 4.843605 2.718556 2.735303 2.162840 39 H 8.231081 6.870110 5.065353 4.654239 3.406310 40 H 6.949394 6.155277 5.899402 4.635146 3.406686 41 H 4.468919 3.733065 4.043179 2.677214 2.147325 42 H 2.751425 4.143608 6.477010 6.201814 7.348631 43 H 3.087646 4.117400 6.093137 6.141809 7.421101 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407559 1.400245 0.000000 29 C 2.790600 2.428150 1.399015 0.000000 30 C 2.416024 2.790846 2.407696 1.386854 0.000000 31 C 3.721596 2.455544 1.437956 2.455460 3.722562 32 H 11.915038 13.234394 13.614889 12.740877 11.365872 33 H 11.059481 12.181540 12.161617 11.015803 9.766543 34 H 6.925388 8.205111 8.662539 7.960611 6.633739 35 H 8.109244 8.965170 8.854934 7.866649 6.880297 36 H 6.273073 7.337217 7.316571 6.227128 4.935442 37 H 2.908861 4.244450 5.283893 5.315282 4.317284 38 H 1.084480 2.132802 3.385558 3.875012 3.404177 39 H 2.148890 1.084067 2.156915 3.408913 3.874890 40 H 3.874804 3.409084 2.155664 1.084227 2.150277 41 H 3.394483 3.874158 3.393442 2.147254 1.083372 42 H 8.615637 9.730514 9.749004 8.658021 7.388673 43 H 8.523687 9.739616 9.983950 9.070325 7.753295 31 32 33 34 35 31 C 0.000000 32 H 15.027300 0.000000 33 H 13.451915 4.168929 0.000000 34 H 10.058629 5.528072 6.131019 0.000000 35 H 9.979431 7.856161 7.020119 4.186054 0.000000 36 H 8.635751 6.862973 4.858737 3.969437 5.130744 37 H 6.626147 9.746349 9.768471 4.951826 7.500246 38 H 4.586274 11.770348 11.275182 6.808869 8.467114 39 H 2.674218 14.048069 13.162746 8.982214 9.872730 40 H 2.674192 13.214959 11.196140 8.582993 8.042967 41 H 4.599852 10.737570 8.880532 6.245183 6.216358 42 H 11.057642 5.194268 2.568154 4.800022 6.248299 43 H 11.346453 4.809688 3.514659 4.755868 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560228 0.000000 38 H 6.626373 2.241064 0.000000 39 H 8.338339 4.694446 2.459320 0.000000 40 H 6.546336 6.338348 4.959188 4.301999 0.000000 41 H 4.127243 4.792685 4.296609 4.958216 2.482290 42 H 2.485825 7.482450 8.849915 10.701241 8.921005 43 H 3.242068 6.968832 8.560112 10.612926 9.504864 41 42 43 41 H 0.000000 42 H 6.565854 0.000000 43 H 7.118359 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277901 0.0637791 0.0619044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4094277441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000496 -0.000379 0.000247 Rot= 1.000000 0.000007 -0.000004 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1939 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002013 -0.000002380 -0.000000849 2 9 0.000002557 0.000002600 0.000000782 3 9 0.000000949 0.000002723 -0.000000250 4 8 0.000002256 0.000002508 -0.000001578 5 1 0.000000210 0.000001327 -0.000000192 6 7 0.000002819 0.000005321 -0.000000403 7 7 0.000000025 0.000001429 -0.000001638 8 7 -0.000000885 0.000003606 0.000001878 9 7 -0.000000804 -0.000000679 -0.000000845 10 7 -0.000000015 -0.000002920 0.000000805 11 6 -0.000000132 0.000002141 0.000003410 12 6 0.000000371 -0.000001594 -0.000004344 13 6 0.000001188 0.000000903 -0.000001251 14 6 -0.000004368 -0.000005736 0.000001021 15 6 0.000005697 0.000003841 -0.000002104 16 6 -0.000001146 0.000002368 0.000000019 17 6 -0.000003626 -0.000002442 -0.000000310 18 6 0.000002295 0.000001443 0.000000205 19 6 0.000000791 0.000005905 -0.000000224 20 6 -0.000003969 -0.000002712 0.000004848 21 6 0.000000825 0.000001383 -0.000001860 22 6 0.000000150 0.000001018 0.000002291 23 6 0.000001034 -0.000000247 -0.000003498 24 6 0.000000201 -0.000001011 0.000001289 25 6 -0.000000135 -0.000001660 -0.000000385 26 6 0.000000335 -0.000001699 -0.000002404 27 6 -0.000000699 -0.000001102 0.000001059 28 6 0.000000033 -0.000002641 0.000000188 29 6 -0.000000206 -0.000002216 0.000000275 30 6 -0.000000399 -0.000002828 0.000000444 31 6 -0.000001787 -0.000004854 0.000000994 32 1 0.000000464 0.000003009 -0.000000717 33 1 -0.000000324 0.000002203 0.000001595 34 1 0.000000187 0.000000922 -0.000000993 35 1 -0.000000212 0.000000314 0.000001372 36 1 -0.000000489 0.000000067 0.000001989 37 1 -0.000000107 -0.000000613 -0.000000975 38 1 -0.000000315 -0.000001786 -0.000000993 39 1 -0.000000382 -0.000002540 -0.000000520 40 1 -0.000000501 -0.000002736 0.000001397 41 1 -0.000000032 -0.000001664 0.000000132 42 1 -0.000000541 0.000000617 0.000000881 43 1 0.000000702 0.000000410 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002827 RMS 0.000000838 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= -3.75D-09 DEPred=-3.50D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.64D-03 DXMaxT set to 3.30D-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 --- 0.00013 0.00170 0.00266 0.00801 0.00891 Eigenvalues --- 0.01356 0.01471 0.01569 0.01695 0.01790 Eigenvalues --- 0.01794 0.01857 0.01880 0.02000 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02172 0.02181 Eigenvalues --- 0.02182 0.02205 0.02209 0.02229 0.02377 Eigenvalues --- 0.02451 0.02483 0.02519 0.02571 0.02590 Eigenvalues --- 0.02882 0.03227 0.04310 0.04797 0.05659 Eigenvalues --- 0.05804 0.06004 0.06498 0.06718 0.07054 Eigenvalues --- 0.08020 0.08574 0.09186 0.10341 0.12422 Eigenvalues --- 0.12941 0.15005 0.15821 0.15862 0.15969 Eigenvalues --- 0.15998 0.16002 0.16004 0.16015 0.16080 Eigenvalues --- 0.16497 0.17018 0.17810 0.19709 0.20915 Eigenvalues --- 0.22007 0.22609 0.22756 0.22887 0.23721 Eigenvalues --- 0.23815 0.24124 0.24352 0.24591 0.24717 Eigenvalues --- 0.25018 0.25551 0.26058 0.26808 0.27716 Eigenvalues --- 0.29767 0.29994 0.30701 0.31116 0.32531 Eigenvalues --- 0.33259 0.33643 0.34157 0.34454 0.34982 Eigenvalues --- 0.34984 0.35096 0.35248 0.35300 0.35397 Eigenvalues --- 0.35430 0.35449 0.35576 0.35660 0.35893 Eigenvalues --- 0.35995 0.36081 0.36990 0.39990 0.41922 Eigenvalues --- 0.42495 0.43364 0.45750 0.46084 0.46552 Eigenvalues --- 0.46802 0.47776 0.48111 0.48928 0.50383 Eigenvalues --- 0.50557 0.51044 0.51884 0.52231 0.53821 Eigenvalues --- 0.55023 0.56490 0.57764 0.58600 0.62033 Eigenvalues --- 0.64662 0.66707 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.29646757D-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: 1.35175 -0.35175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018782 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 3.29515 0.00000 -0.00000 0.00001 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00001 2.53569 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60633 -0.00000 -0.00001 0.00000 -0.00001 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06607 0.00000 -0.00000 0.00000 0.00000 2.06607 R21 2.94970 0.00000 0.00002 -0.00002 0.00000 2.94971 R22 2.77747 0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00001 -0.00000 -0.00001 2.78133 R25 2.98066 0.00000 -0.00001 0.00002 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00001 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00001 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64831 R38 2.64708 -0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62077 0.00000 -0.00000 0.00000 -0.00000 2.62077 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00001 1.91218 A6 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27352 0.00000 0.00000 0.00000 0.00001 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00001 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00001 1.92421 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14202 -0.00000 -0.00001 -0.00000 -0.00001 2.14201 A15 1.92410 0.00000 0.00001 0.00000 0.00001 1.92411 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96316 -0.00000 -0.00000 -0.00001 -0.00001 1.96315 A19 1.87326 -0.00000 -0.00000 0.00001 0.00000 1.87326 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97948 -0.00000 0.00001 -0.00000 0.00001 1.97949 A22 2.00578 0.00000 0.00001 0.00000 0.00001 2.00579 A23 2.00200 0.00000 0.00000 0.00000 0.00001 2.00201 A24 2.11739 -0.00000 -0.00002 -0.00001 -0.00002 2.11736 A25 2.10853 -0.00000 -0.00001 -0.00000 -0.00001 2.10852 A26 2.03196 -0.00000 -0.00001 0.00001 -0.00000 2.03196 A27 2.14727 0.00000 0.00000 0.00002 0.00003 2.14730 A28 1.94753 -0.00000 -0.00000 0.00000 -0.00000 1.94753 A29 2.07653 0.00000 -0.00000 -0.00001 -0.00001 2.07652 A30 2.10660 0.00000 0.00002 -0.00002 -0.00000 2.10659 A31 2.10010 0.00000 -0.00000 0.00000 0.00000 2.10010 A32 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10967 0.00000 0.00000 0.00000 0.00001 2.10967 A35 2.07427 0.00000 -0.00001 0.00000 -0.00001 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A37 2.01751 0.00000 -0.00000 0.00001 0.00001 2.01752 A38 2.06530 -0.00000 -0.00001 -0.00001 -0.00002 2.06528 A39 2.18090 0.00000 0.00001 -0.00000 0.00001 2.18090 A40 2.15342 -0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09227 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14166 0.00000 0.00000 0.00001 0.00001 3.14167 A77 3.14162 0.00000 0.00000 0.00000 0.00001 3.14163 D1 0.00861 -0.00000 0.00000 -0.00001 -0.00001 0.00860 D2 3.13766 -0.00000 0.00001 -0.00002 -0.00001 3.13764 D3 -0.00907 0.00000 0.00001 -0.00001 0.00000 -0.00906 D4 3.13160 0.00000 0.00003 0.00001 0.00004 3.13164 D5 -0.89806 -0.00000 0.00003 -0.00002 0.00002 -0.89804 D6 1.64439 -0.00000 0.00004 -0.00003 0.00001 1.64439 D7 2.86393 0.00000 0.00003 -0.00001 0.00002 2.86394 D8 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00552 0.00000 0.00001 -0.00000 0.00000 0.00552 D11 -3.13136 0.00000 -0.00001 0.00001 0.00000 -3.13136 D12 -0.00129 -0.00000 0.00001 -0.00001 0.00000 -0.00129 D13 3.13367 0.00000 -0.00000 0.00003 0.00003 3.13370 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 -0.00284 -0.00000 -0.00001 0.00001 -0.00000 -0.00284 D17 3.13428 -0.00000 0.00001 -0.00001 -0.00000 3.13428 D18 -3.13692 -0.00000 0.00000 -0.00004 -0.00004 -3.13696 D19 0.00020 -0.00000 0.00002 -0.00005 -0.00004 0.00016 D20 -0.82765 -0.00000 -0.00000 0.00000 0.00000 -0.82765 D21 -2.98094 -0.00000 -0.00000 0.00001 0.00001 -2.98093 D22 1.22528 0.00000 -0.00000 0.00001 0.00001 1.22529 D23 2.30575 0.00000 -0.00001 0.00005 0.00004 2.30579 D24 0.15246 0.00000 -0.00001 0.00006 0.00005 0.15251 D25 -1.92450 0.00000 -0.00001 0.00006 0.00005 -1.92446 D26 -0.00557 0.00000 -0.00001 0.00002 0.00001 -0.00556 D27 -3.13536 0.00000 -0.00002 0.00003 0.00002 -3.13534 D28 -0.00172 -0.00000 0.00002 -0.00002 -0.00001 -0.00172 D29 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13783 D30 1.20781 -0.00000 -0.00001 -0.00000 -0.00001 1.20780 D31 -1.29198 -0.00000 -0.00002 0.00001 -0.00002 -1.29200 D32 -2.59608 0.00000 -0.00000 -0.00000 -0.00000 -2.59608 D33 -2.96638 0.00000 -0.00001 -0.00000 -0.00001 -2.96639 D34 0.81702 -0.00000 -0.00002 0.00000 -0.00002 0.81700 D35 -0.48708 0.00000 0.00000 -0.00000 -0.00000 -0.48708 D36 -0.86411 0.00000 -0.00001 -0.00000 -0.00002 -0.86413 D37 2.91929 -0.00000 -0.00003 0.00001 -0.00002 2.91927 D38 1.61519 0.00000 -0.00000 -0.00000 -0.00001 1.61519 D39 -0.03995 0.00000 -0.00001 0.00002 0.00002 -0.03993 D40 -2.56011 0.00000 0.00002 -0.00003 -0.00001 -2.56012 D41 2.45093 0.00000 0.00001 0.00001 0.00002 2.45095 D42 -0.06923 -0.00000 0.00003 -0.00004 -0.00001 -0.06924 D43 0.07406 0.00000 0.00001 -0.00002 -0.00001 0.07405 D44 2.66949 -0.00000 -0.00002 0.00000 -0.00002 2.66946 D45 -2.39733 0.00000 -0.00000 -0.00002 -0.00002 -2.39736 D46 0.19809 -0.00000 -0.00003 0.00000 -0.00003 0.19806 D47 -2.87003 -0.00000 0.00003 -0.00006 -0.00004 -2.87007 D48 0.28665 -0.00000 0.00002 -0.00006 -0.00004 0.28660 D49 -0.28106 0.00000 0.00001 -0.00001 -0.00000 -0.28106 D50 2.87561 0.00000 0.00000 -0.00001 -0.00000 2.87561 D51 2.29946 0.00000 0.00004 -0.00007 -0.00003 2.29943 D52 -0.82705 -0.00000 0.00003 -0.00007 -0.00003 -0.82708 D53 0.06209 -0.00000 -0.00003 0.00009 0.00006 0.06215 D54 3.06649 -0.00000 -0.00002 0.00006 0.00004 3.06653 D55 -2.48427 -0.00000 -0.00000 0.00003 0.00003 -2.48424 D56 0.52013 -0.00000 0.00001 0.00000 0.00001 0.52014 D57 1.22936 0.00000 -0.00002 0.00009 0.00006 1.22942 D58 -2.04942 0.00000 -0.00001 0.00006 0.00004 -2.04938 D59 -0.20650 -0.00000 -0.00001 0.00000 -0.00001 -0.20651 D60 -2.55852 0.00000 -0.00001 0.00002 0.00001 -2.55851 D61 2.32198 -0.00000 0.00001 -0.00005 -0.00004 2.32194 D62 -0.03004 -0.00000 0.00001 -0.00004 -0.00003 -0.03007 D63 3.13395 0.00000 -0.00000 0.00001 0.00001 3.13396 D64 -0.21002 0.00000 -0.00000 0.00001 0.00001 -0.21001 D65 -0.02283 0.00000 0.00000 0.00001 0.00001 -0.02282 D66 2.91639 0.00000 -0.00000 0.00001 0.00001 2.91640 D67 -2.83375 -0.00000 -0.00002 0.00000 -0.00002 -2.83376 D68 0.50802 0.00000 -0.00003 0.00001 -0.00002 0.50800 D69 0.50610 -0.00000 -0.00001 -0.00000 -0.00002 0.50608 D70 -2.43532 0.00000 -0.00002 0.00000 -0.00002 -2.43534 D71 -0.27036 0.00000 0.00003 -0.00001 0.00003 -0.27033 D72 2.65603 -0.00000 0.00004 -0.00001 0.00003 2.65606 D73 2.74675 -0.00000 -0.00002 -0.00002 -0.00004 2.74671 D74 -0.25208 -0.00000 -0.00003 0.00001 -0.00002 -0.25211 D75 -0.11265 -0.00000 -0.00002 0.00000 -0.00002 -0.11267 D76 3.01570 -0.00000 -0.00001 -0.00001 -0.00003 3.01567 D77 1.20690 0.00000 -0.00001 -0.00001 -0.00001 1.20689 D78 -1.94793 0.00000 0.00000 -0.00002 -0.00002 -1.94795 D79 -2.72996 -0.00000 0.00000 -0.00002 -0.00002 -2.72998 D80 0.39839 -0.00000 0.00001 -0.00004 -0.00003 0.39836 D81 0.00816 0.00000 -0.00002 0.00002 0.00000 0.00816 D82 -3.13940 0.00000 -0.00000 0.00001 0.00001 -3.13939 D83 -3.13241 0.00000 -0.00004 0.00000 -0.00003 -3.13245 D84 0.00321 -0.00000 -0.00002 -0.00001 -0.00003 0.00318 D85 -3.05960 -0.00000 -0.00027 -0.00003 -0.00030 -3.05990 D86 0.08331 -0.00000 -0.00026 -0.00003 -0.00029 0.08301 D87 0.08821 -0.00000 -0.00028 -0.00002 -0.00030 0.08791 D88 -3.05207 -0.00000 -0.00028 -0.00002 -0.00030 -3.05237 D89 -3.13542 -0.00000 -0.00001 -0.00000 -0.00001 -3.13543 D90 0.01185 -0.00000 -0.00003 -0.00000 -0.00003 0.01181 D91 0.00487 -0.00000 -0.00002 -0.00000 -0.00002 0.00485 D92 -3.13106 0.00000 -0.00003 -0.00000 -0.00004 -3.13109 D93 3.13652 0.00000 0.00001 -0.00000 0.00001 3.13653 D94 -0.00396 0.00000 0.00001 -0.00000 0.00001 -0.00395 D95 -0.00378 0.00000 0.00001 0.00000 0.00001 -0.00377 D96 3.13892 0.00000 0.00001 0.00000 0.00001 3.13893 D97 -0.00248 -0.00000 0.00001 -0.00000 0.00001 -0.00247 D98 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13353 -0.00000 0.00003 0.00000 0.00003 3.13355 D100 -0.00535 0.00000 0.00002 0.00000 0.00002 -0.00533 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13785 -0.00000 0.00001 0.00000 0.00001 3.13787 D104 -0.00216 -0.00000 0.00001 -0.00000 0.00001 -0.00215 D105 0.00210 -0.00000 -0.00001 -0.00000 -0.00001 0.00209 D106 -3.14065 -0.00000 -0.00000 -0.00000 -0.00001 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001094 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-6.327072D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646939 5.300919 7.296887 2 9 0 -1.111819 7.921024 3.842929 3 9 0 3.888612 9.620296 3.883662 4 8 0 3.115258 5.624530 4.903734 5 1 0 3.257188 5.387637 3.965595 6 7 0 5.255978 7.457435 0.950103 7 7 0 4.349312 6.053398 2.457834 8 7 0 4.951168 7.088641 3.081985 9 7 0 2.054275 7.542664 8.479326 10 7 0 -0.391101 9.413505 15.446470 11 6 0 4.555358 6.320499 1.180798 12 6 0 5.483244 7.914935 2.169686 13 6 0 4.939552 7.173677 4.534394 14 6 0 3.539844 6.927019 5.063268 15 6 0 2.419512 8.005385 4.927455 16 6 0 1.063636 7.509188 4.595392 17 6 0 0.117165 8.359918 4.155131 18 6 0 0.345592 9.791250 4.256696 19 6 0 1.633209 10.179912 4.202825 20 6 0 2.658762 9.344435 4.365360 21 6 0 3.075579 7.577808 6.296623 22 6 0 2.296297 6.917790 7.364835 23 6 0 1.009137 5.522543 8.872332 24 6 0 1.323806 6.764994 9.351213 25 6 0 0.953306 7.318343 10.667584 26 6 0 0.296035 6.535996 11.626706 27 6 0 -0.052957 7.069978 12.856762 28 6 0 0.257683 8.404739 13.144162 29 6 0 0.917317 9.195991 12.197563 30 6 0 1.260640 8.651282 10.969237 31 6 0 -0.101724 8.963470 14.419451 32 1 0 4.187215 5.673305 0.398000 33 1 0 6.011066 8.818731 2.437560 34 1 0 0.834567 6.458389 4.722764 35 1 0 -0.485897 10.427193 4.555402 36 1 0 3.702807 8.371834 6.689585 37 1 0 0.445172 4.733812 9.348257 38 1 0 0.056893 5.498897 11.418543 39 1 0 -0.561121 6.461072 13.595818 40 1 0 1.155608 10.228533 12.426955 41 1 0 1.770977 9.254659 10.228166 42 1 0 5.326065 8.148627 4.820243 43 1 0 5.584842 6.391750 4.943709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138631 0.000000 3 F 5.944091 5.281429 0.000000 4 O 2.826281 4.926193 4.195804 0.000000 5 H 3.701072 5.051863 4.280281 0.977941 0.000000 6 N 7.612975 7.009436 3.892740 4.855246 4.168023 7 N 5.593342 5.935526 3.868849 2.772949 1.977199 8 N 5.646173 6.166986 2.860243 2.972028 2.558075 9 N 2.567003 5.627032 5.366701 4.194018 5.144406 10 N 9.353218 11.721310 12.331149 11.738832 12.701501 11 C 6.848721 6.462624 4.317254 4.051976 3.211007 12 C 6.916539 6.804016 2.896346 4.281160 3.816785 13 C 4.688271 6.136428 2.741144 2.421635 2.518694 14 C 3.349081 4.910728 2.960887 1.379203 1.911669 15 C 3.677665 3.695080 2.419854 2.480544 2.911955 16 C 3.537622 2.338464 3.597753 2.802885 3.115974 17 C 4.644170 1.341827 3.985733 4.126902 4.327831 18 C 5.576679 2.406864 3.566704 5.044925 5.287149 19 C 5.777368 3.573134 2.345608 4.841410 5.065519 20 C 5.095848 4.064027 1.349319 3.786282 4.021713 21 C 2.868059 4.865461 3.264224 2.399377 3.203673 22 C 1.743719 5.002556 4.685891 2.898317 3.849613 23 C 1.714041 5.962052 7.068930 4.493987 5.398889 24 C 2.543263 6.132688 6.680201 4.928492 5.885572 25 C 3.989075 7.155689 7.741873 6.384748 7.345213 26 C 4.700818 8.030414 9.076025 7.346913 8.293357 27 C 6.077123 9.115627 10.127024 8.682025 9.635361 28 C 6.764197 9.413950 10.020882 9.154231 10.116621 29 C 6.302425 8.691539 8.839093 8.413455 9.367169 30 C 4.986012 7.546265 7.619094 7.027884 7.980513 31 C 8.197745 10.675665 11.285258 10.585196 11.547813 32 H 7.361136 6.708170 5.274253 4.631751 3.697877 33 H 7.418468 7.315492 2.690451 4.966954 4.657375 34 H 2.936971 2.588789 4.475370 2.435082 2.754798 35 H 6.192206 2.679604 4.498738 6.012921 6.305210 36 H 3.745120 5.611355 3.076749 3.328987 4.064988 37 H 2.444172 6.549136 8.099185 5.260849 6.108026 38 H 4.422159 8.038814 9.404384 7.198064 8.111764 39 H 6.774807 9.876922 11.140322 9.474592 10.415035 40 H 7.130244 9.173404 8.990390 9.035260 9.972238 41 H 4.923397 7.131644 6.698566 6.582895 7.508827 42 H 5.270595 6.515620 2.260368 3.356442 3.554398 43 H 4.715341 6.956700 3.797947 2.586323 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182137 6.613886 6.142428 0.000000 10 N 15.679935 14.229073 13.668406 7.617152 0.000000 11 C 1.355254 1.320839 2.088353 7.811377 15.412447 12 C 1.322247 2.198671 1.340954 7.190826 14.595433 13 C 3.609403 2.432183 1.454943 4.901374 12.349336 14 C 4.488271 2.864741 2.437917 3.775631 11.377427 15 C 4.915802 3.692345 3.264270 3.600459 10.978708 16 C 5.555767 4.181405 4.192871 4.008420 11.112542 17 C 6.123241 5.109983 5.112277 4.808218 11.351771 18 C 6.363344 5.765174 5.467667 5.079994 11.220358 19 C 5.578220 5.239306 4.671305 5.041908 11.450099 20 C 4.687246 4.162637 3.462771 4.531722 11.493365 21 C 5.775284 4.322329 3.753800 2.410081 9.955268 22 C 7.085176 5.388943 5.041858 1.300436 8.874882 23 C 9.194627 7.251508 7.177770 2.308171 7.766566 24 C 9.301618 7.561662 7.250222 1.377876 6.863503 25 C 10.628347 8.974014 8.577702 2.459862 5.388404 26 C 11.808468 10.036442 9.746175 3.743098 4.831441 27 C 13.042371 11.338039 10.981251 4.881168 3.508996 28 C 13.212698 11.681945 11.180711 5.072633 2.595988 29 C 12.179980 10.794295 10.188554 4.225097 3.509226 30 C 10.852236 9.419813 8.847066 2.838757 4.832686 31 C 14.573827 13.090475 12.553280 6.477044 1.158032 32 H 2.151788 2.100872 3.128990 8.564565 16.168072 33 H 2.153094 3.226284 2.128821 7.333995 14.511142 34 H 5.897452 4.200876 4.476135 4.095742 11.190748 35 H 7.401808 6.849023 6.548172 5.492737 10.938552 36 H 6.015822 4.868350 4.027377 2.570672 9.722561 37 H 10.054400 8.028795 8.069410 3.351701 7.732210 38 H 11.851354 9.951213 9.796908 4.099453 5.634630 39 H 13.955124 12.179213 11.887803 5.847104 3.488650 40 H 12.498405 11.270087 10.563790 4.858525 3.489134 41 H 10.072621 8.790560 8.116227 2.463661 5.650709 42 H 3.932002 3.305301 2.070184 4.945775 12.132708 43 H 4.146411 2.796532 2.086436 5.127387 12.455958 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481684 2.537107 0.000000 14 C 4.058658 3.622927 1.516486 0.000000 15 C 4.630131 4.123096 2.682692 1.560917 0.000000 16 C 5.026386 5.057828 3.890889 2.586395 1.481512 17 C 5.718693 5.738886 4.980605 3.820032 2.454176 18 C 6.263337 5.854199 5.294646 4.365504 2.817868 19 C 5.706722 4.907805 4.480992 3.867420 2.423206 20 C 4.783586 3.852551 3.153215 2.665949 1.471818 21 C 5.471950 4.789793 2.596761 1.469773 1.577297 22 C 6.610781 6.175800 3.881194 2.616048 2.671866 23 C 8.507179 8.406345 6.082114 4.783931 4.869879 24 C 8.797510 8.378402 6.036753 4.829446 4.723217 25 C 10.196546 9.648343 7.316221 6.184793 5.964132 26 C 11.282962 10.873998 8.501162 7.331706 7.179709 27 C 12.574832 12.065533 9.705550 8.582960 8.358349 28 C 12.881620 12.164930 9.877424 8.846303 8.505719 29 C 11.952945 11.092661 8.887760 7.932468 7.518551 30 C 10.587787 9.787987 7.558102 6.561122 6.185733 31 C 14.280603 13.503631 11.239758 10.244331 9.867753 32 H 1.080353 3.137430 4.463954 4.873973 5.392526 33 H 3.152730 1.080370 2.872466 4.071837 4.445263 34 H 5.138951 5.499995 4.171094 2.766601 2.224218 35 H 7.325785 6.901718 6.326239 5.358706 3.800655 36 H 5.939827 4.879365 2.758617 2.181503 2.210483 37 H 9.280010 9.329180 7.023224 5.722612 5.843347 38 H 11.212611 10.991992 8.604461 7.386475 7.348380 39 H 13.428731 13.007866 10.624246 9.478367 9.295676 40 H 12.381723 11.370696 9.270538 8.414776 7.923531 41 H 9.910445 8.973009 6.840277 5.934894 5.484416 42 H 4.145070 2.665478 1.087028 2.177607 2.912055 43 H 3.901847 3.166326 1.093320 2.117268 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416218 1.452999 0.000000 19 C 2.758857 2.369187 1.346076 0.000000 20 C 2.442433 2.733714 2.358434 1.332741 0.000000 21 C 2.635680 3.734956 4.063675 3.638044 2.650375 22 C 3.088531 4.138907 4.660746 4.591235 3.875157 23 C 4.716136 5.576584 6.321886 6.624564 6.135220 24 C 4.820720 5.567677 6.005766 6.185733 5.770126 25 C 6.076192 6.648011 6.898120 7.102390 6.836056 26 C 7.139726 7.693056 8.057057 8.377360 8.136151 27 C 8.348049 8.798367 9.029136 9.349089 9.199483 28 C 8.633252 8.990240 8.995398 9.219046 9.149621 29 C 7.788435 8.125267 7.983643 8.086806 8.024841 30 C 6.478355 6.915523 6.869865 6.946930 6.785750 31 C 9.999257 10.284379 10.206218 10.434039 10.433128 32 H 5.544846 6.156236 6.826792 6.427220 5.617233 33 H 5.554116 6.156186 6.029316 4.912698 3.902655 34 H 1.082993 2.110139 3.400629 3.841602 3.432884 35 H 3.304149 2.190325 1.088586 2.162422 3.331270 36 H 3.477790 4.390948 4.382303 3.706259 2.727271 37 H 5.538496 6.342301 7.177157 7.585968 7.140525 38 H 7.184024 7.806807 8.354621 8.744328 8.444246 39 H 9.205762 9.653613 9.956476 10.337948 10.192291 40 H 8.290758 8.543603 8.221950 8.238129 8.248055 41 H 5.939288 6.357468 6.162637 6.097524 5.930322 42 H 4.315987 5.255441 5.274553 4.259637 2.958273 43 H 4.670257 5.864387 6.283179 5.523992 4.196997 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889546 2.424054 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865867 3.587787 2.539870 1.475228 0.000000 26 C 6.100903 4.723384 3.020294 2.507313 1.401423 27 C 7.285675 5.975233 4.404348 3.778540 2.422138 28 C 7.450714 6.306154 5.207712 4.267534 2.792416 29 C 6.488274 5.517884 4.955785 3.765194 2.422333 30 C 5.126370 4.131500 3.774820 2.485975 1.400777 31 C 8.831514 7.726766 6.621519 5.705477 4.230371 32 H 6.297350 7.325375 9.051918 9.463135 10.891679 33 H 5.004932 6.456866 8.791498 8.601560 9.775755 34 H 2.958423 3.054218 4.257370 4.664322 6.007870 35 H 4.882105 5.286722 6.702730 6.299724 7.006784 36 H 1.085500 2.132716 4.487616 3.914823 4.949148 37 H 4.931513 3.482870 1.080120 2.213076 2.945950 38 H 6.298286 4.843628 2.718551 2.735311 2.162841 39 H 8.231095 6.870122 5.065359 4.654244 3.406312 40 H 6.949360 6.155262 5.899418 4.635147 3.406688 41 H 4.468875 3.733039 4.043188 2.677208 2.147323 42 H 2.751403 4.143598 6.477006 6.201791 7.348590 43 H 3.087639 4.117414 6.093166 6.141810 7.421081 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407560 1.400244 0.000000 29 C 2.790599 2.428149 1.399016 0.000000 30 C 2.416022 2.790844 2.407697 1.386854 0.000000 31 C 3.721595 2.455542 1.437956 2.455463 3.722563 32 H 11.915089 13.234444 13.614940 12.740928 11.365925 33 H 11.059514 12.181555 12.161583 11.015728 9.766478 34 H 6.925348 8.205100 8.662622 7.960774 6.633908 35 H 8.109018 8.964982 8.854944 7.866860 6.880518 36 H 6.273082 7.337211 7.316524 6.227039 4.935351 37 H 2.908854 4.244456 5.283914 5.315308 4.317306 38 H 1.084479 2.132800 3.385557 3.875010 3.404176 39 H 2.148891 1.084067 2.156913 3.408911 3.874889 40 H 3.874803 3.409082 2.155662 1.084227 2.150278 41 H 3.394480 3.874156 3.393443 2.147255 1.083371 42 H 8.615667 9.730519 9.748934 8.657880 7.388536 43 H 8.523774 9.739671 9.983896 9.070169 7.753141 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451872 4.168926 0.000000 34 H 10.058718 5.528128 6.131029 0.000000 35 H 9.979456 7.856297 7.020180 4.186052 0.000000 36 H 8.635700 6.862999 4.858754 3.969440 5.130738 37 H 6.626168 9.746417 9.768494 4.951866 7.500195 38 H 4.586270 11.770402 11.275262 6.808734 8.466725 39 H 2.674213 14.048120 13.162785 8.982151 9.872431 40 H 2.674193 13.215011 11.196026 8.583217 8.043342 41 H 4.599856 10.737619 8.880423 6.245433 6.216797 42 H 11.057561 5.194270 2.568160 4.799997 6.248272 43 H 11.346386 4.809678 3.514639 4.755878 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626424 2.241026 0.000000 39 H 8.338354 4.694446 2.459318 0.000000 40 H 6.546217 6.338380 4.959186 4.301995 0.000000 41 H 4.127094 4.792708 4.296607 4.958214 2.482294 42 H 2.485805 7.482446 8.850017 10.701286 8.920806 43 H 3.242048 6.968860 8.560309 10.613042 9.504630 41 42 43 41 H 0.000000 42 H 6.565637 0.000000 43 H 7.118097 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277849 0.0637787 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049462561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000142 -0.000133 0.000090 Rot= 1.000000 0.000003 -0.000002 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2460 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000492 -0.000000632 -0.000001290 2 9 0.000000903 0.000001563 0.000000027 3 9 0.000000746 0.000002160 0.000001008 4 8 0.000000643 0.000001455 -0.000001970 5 1 -0.000000009 0.000001073 -0.000000430 6 7 0.000001200 0.000004076 -0.000000036 7 7 0.000000163 0.000001053 -0.000000464 8 7 -0.000001927 0.000002889 -0.000000257 9 7 0.000000759 -0.000001525 -0.000000498 10 7 -0.000000282 -0.000003675 0.000000166 11 6 -0.000000592 0.000001374 0.000002178 12 6 0.000001941 0.000000753 0.000000121 13 6 0.000000479 0.000000610 0.000000128 14 6 -0.000000844 -0.000000259 -0.000000524 15 6 0.000001515 0.000000213 0.000000049 16 6 -0.000000303 0.000001965 0.000000177 17 6 -0.000000759 0.000000338 -0.000000184 18 6 0.000001559 0.000000778 0.000001755 19 6 0.000000549 0.000002075 0.000000263 20 6 -0.000001768 0.000000889 0.000000334 21 6 -0.000000755 0.000000648 -0.000000461 22 6 0.000000844 0.000000517 0.000000783 23 6 0.000000769 -0.000000488 -0.000001765 24 6 -0.000001245 -0.000000809 -0.000000111 25 6 -0.000000347 -0.000001356 -0.000000042 26 6 0.000000199 -0.000001653 -0.000001726 27 6 -0.000000349 -0.000001425 0.000000404 28 6 -0.000000252 -0.000003390 -0.000000552 29 6 -0.000000401 -0.000002194 0.000000903 30 6 -0.000000381 -0.000002943 0.000000127 31 6 -0.000001072 -0.000003167 0.000001849 32 1 0.000000417 0.000003013 -0.000000992 33 1 -0.000000090 0.000002394 0.000000962 34 1 0.000000132 0.000000745 -0.000000663 35 1 0.000000221 0.000001239 0.000001134 36 1 -0.000000186 0.000000367 0.000000887 37 1 -0.000000311 -0.000001049 -0.000001197 38 1 -0.000000389 -0.000002056 -0.000001043 39 1 -0.000000477 -0.000002818 -0.000000633 40 1 -0.000000376 -0.000002503 0.000001177 41 1 -0.000000093 -0.000001391 0.000000448 42 1 -0.000000023 0.000000699 0.000000559 43 1 0.000000684 0.000000443 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004076 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002161 RMS 0.000000445 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= -7.08D-10 DEPred=-6.33D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.41D-04 DXMaxT set to 3.30D-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 --- 0.00014 0.00169 0.00267 0.00757 0.00819 Eigenvalues --- 0.01395 0.01477 0.01517 0.01659 0.01784 Eigenvalues --- 0.01793 0.01871 0.01901 0.02003 0.02073 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02194 0.02205 0.02211 0.02230 0.02391 Eigenvalues --- 0.02448 0.02473 0.02519 0.02557 0.02629 Eigenvalues --- 0.03054 0.03243 0.04417 0.04946 0.05734 Eigenvalues --- 0.05808 0.05995 0.06505 0.06697 0.07071 Eigenvalues --- 0.07949 0.08540 0.09198 0.10082 0.12275 Eigenvalues --- 0.12931 0.14650 0.15802 0.15854 0.15981 Eigenvalues --- 0.15997 0.16002 0.16004 0.16024 0.16073 Eigenvalues --- 0.16397 0.16796 0.17872 0.19368 0.20963 Eigenvalues --- 0.22007 0.22459 0.22742 0.22903 0.23775 Eigenvalues --- 0.23874 0.24147 0.24455 0.24663 0.25010 Eigenvalues --- 0.25086 0.25471 0.26060 0.27014 0.27676 Eigenvalues --- 0.29711 0.29955 0.30853 0.31305 0.32650 Eigenvalues --- 0.33274 0.33754 0.34319 0.34496 0.34983 Eigenvalues --- 0.34997 0.35122 0.35257 0.35302 0.35406 Eigenvalues --- 0.35429 0.35450 0.35565 0.35663 0.35909 Eigenvalues --- 0.36010 0.36100 0.37324 0.40067 0.41934 Eigenvalues --- 0.42500 0.43441 0.45749 0.45905 0.46528 Eigenvalues --- 0.46610 0.47833 0.48074 0.49070 0.50405 Eigenvalues --- 0.50659 0.51012 0.51967 0.52417 0.53815 Eigenvalues --- 0.55026 0.56777 0.57202 0.58816 0.62962 Eigenvalues --- 0.64655 0.66372 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.40149421D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52882 0.47118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009636 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 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 0.00000 -0.00001 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06607 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00001 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00001 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54371 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00001 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 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 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00001 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00001 -0.00001 -0.00000 2.14201 A15 1.92411 -0.00000 -0.00000 -0.00000 -0.00001 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 0.00000 0.00001 -0.00001 -0.00000 1.96314 A19 1.87326 0.00000 -0.00000 0.00001 0.00000 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00001 0.00000 1.97949 A22 2.00579 0.00000 -0.00001 0.00001 0.00000 2.00580 A23 2.00201 0.00000 -0.00000 0.00001 0.00000 2.00202 A24 2.11736 0.00000 0.00001 -0.00002 -0.00000 2.11736 A25 2.10852 -0.00000 0.00001 -0.00001 -0.00000 2.10852 A26 2.03196 -0.00000 0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 -0.00001 0.00002 0.00001 2.14730 A28 1.94753 -0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 -0.00000 0.00001 -0.00001 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10010 0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08540 -0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01752 0.00000 -0.00000 0.00001 0.00001 2.01753 A38 2.06528 -0.00000 0.00001 -0.00001 -0.00001 2.06528 A39 2.18090 -0.00000 -0.00000 0.00000 -0.00000 2.18090 A40 2.15340 -0.00000 0.00001 -0.00002 -0.00001 2.15339 A41 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 0.00001 -0.00001 -0.00001 2.12901 A43 2.08498 0.00000 -0.00001 0.00001 0.00001 2.08499 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00001 2.18385 A45 2.03213 0.00000 -0.00000 0.00001 0.00001 2.03214 A46 2.12843 0.00000 -0.00000 0.00001 0.00001 2.12844 A47 1.93509 0.00000 -0.00000 0.00000 0.00000 1.93509 A48 1.94950 -0.00000 0.00001 -0.00001 -0.00000 1.94949 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A52 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 2.25102 -0.00000 0.00000 -0.00001 -0.00001 2.25101 A55 1.99651 -0.00000 0.00000 -0.00000 0.00000 1.99651 A56 2.07839 -0.00000 0.00000 -0.00000 0.00000 2.07839 A57 2.20827 0.00000 -0.00000 0.00000 -0.00000 2.20827 A58 2.11658 0.00000 -0.00000 0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 0.00000 2.07915 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14167 0.00000 -0.00001 0.00001 0.00001 3.14168 A77 3.14163 0.00000 -0.00000 0.00001 0.00000 3.14163 D1 0.00860 0.00000 0.00000 -0.00000 0.00000 0.00861 D2 3.13764 0.00000 0.00001 -0.00001 0.00000 3.13764 D3 -0.00906 0.00000 -0.00000 0.00000 0.00000 -0.00906 D4 3.13164 -0.00000 -0.00002 0.00000 -0.00002 3.13162 D5 -0.89804 -0.00000 -0.00001 0.00000 -0.00001 -0.89805 D6 1.64439 -0.00000 -0.00000 -0.00000 -0.00001 1.64438 D7 2.86394 0.00000 -0.00001 0.00000 -0.00000 2.86394 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00552 -0.00000 -0.00000 -0.00000 -0.00001 0.00551 D11 -3.13136 0.00000 -0.00000 0.00001 0.00001 -3.13135 D12 -0.00129 -0.00000 -0.00000 -0.00001 -0.00001 -0.00130 D13 3.13370 0.00000 -0.00001 0.00003 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 -0.00284 0.00000 0.00000 0.00001 0.00001 -0.00283 D17 3.13428 -0.00000 0.00000 -0.00001 -0.00001 3.13427 D18 -3.13696 -0.00000 0.00002 -0.00004 -0.00002 -3.13698 D19 0.00016 -0.00000 0.00002 -0.00005 -0.00003 0.00013 D20 -0.82765 -0.00000 -0.00000 0.00001 0.00001 -0.82764 D21 -2.98093 0.00000 -0.00000 0.00002 0.00001 -2.98092 D22 1.22529 -0.00000 -0.00000 0.00001 0.00001 1.22530 D23 2.30579 0.00000 -0.00002 0.00006 0.00004 2.30583 D24 0.15251 0.00000 -0.00002 0.00006 0.00004 0.15255 D25 -1.92446 0.00000 -0.00002 0.00006 0.00004 -1.92442 D26 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D27 -3.13534 -0.00000 -0.00001 0.00001 -0.00000 -3.13535 D28 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D29 -3.13783 0.00000 0.00001 -0.00000 0.00000 -3.13783 D30 1.20780 -0.00000 0.00001 0.00001 0.00001 1.20781 D31 -1.29200 -0.00000 0.00001 0.00000 0.00001 -1.29198 D32 -2.59608 -0.00000 0.00000 0.00001 0.00001 -2.59606 D33 -2.96639 -0.00000 0.00001 0.00000 0.00001 -2.96638 D34 0.81700 -0.00000 0.00001 0.00000 0.00001 0.81701 D35 -0.48708 -0.00000 0.00000 0.00001 0.00001 -0.48707 D36 -0.86413 0.00000 0.00001 0.00001 0.00001 -0.86411 D37 2.91927 0.00000 0.00001 0.00000 0.00001 2.91928 D38 1.61519 0.00000 0.00000 0.00001 0.00001 1.61520 D39 -0.03993 0.00000 -0.00001 0.00001 0.00001 -0.03993 D40 -2.56012 0.00000 0.00001 -0.00001 -0.00000 -2.56013 D41 2.45095 0.00000 -0.00001 0.00002 0.00001 2.45096 D42 -0.06924 0.00000 0.00000 -0.00001 -0.00000 -0.06924 D43 0.07405 0.00000 0.00001 0.00000 0.00001 0.07406 D44 2.66946 0.00000 0.00001 -0.00001 -0.00000 2.66946 D45 -2.39736 0.00000 0.00001 -0.00000 0.00001 -2.39735 D46 0.19806 0.00000 0.00001 -0.00002 -0.00000 0.19806 D47 -2.87007 -0.00000 0.00002 -0.00003 -0.00001 -2.87008 D48 0.28660 -0.00000 0.00002 -0.00003 -0.00001 0.28659 D49 -0.28106 0.00000 0.00000 0.00000 0.00000 -0.28106 D50 2.87561 0.00000 0.00000 -0.00000 -0.00000 2.87561 D51 2.29943 0.00000 0.00001 -0.00002 -0.00001 2.29942 D52 -0.82708 0.00000 0.00002 -0.00003 -0.00001 -0.82709 D53 0.06215 -0.00000 -0.00003 0.00002 -0.00001 0.06214 D54 3.06653 -0.00000 -0.00002 0.00003 0.00001 3.06654 D55 -2.48424 -0.00000 -0.00001 -0.00000 -0.00002 -2.48426 D56 0.52014 0.00000 -0.00000 0.00001 0.00000 0.52014 D57 1.22942 -0.00000 -0.00003 0.00002 -0.00001 1.22942 D58 -2.04938 0.00000 -0.00002 0.00003 0.00001 -2.04937 D59 -0.20651 0.00000 0.00000 0.00001 0.00001 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00001 0.00001 -2.55851 D61 2.32194 -0.00000 0.00002 -0.00002 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00001 -0.00002 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00001 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00001 0.00001 0.00000 2.91640 D67 -2.83376 0.00000 0.00001 -0.00000 0.00000 -2.83376 D68 0.50800 -0.00000 0.00001 -0.00002 -0.00001 0.50799 D69 0.50608 0.00000 0.00001 -0.00000 0.00000 0.50608 D70 -2.43534 0.00000 0.00001 -0.00002 -0.00001 -2.43535 D71 -0.27033 -0.00000 -0.00001 0.00001 -0.00000 -0.27033 D72 2.65606 0.00000 -0.00001 0.00002 0.00001 2.65607 D73 2.74671 0.00000 0.00002 0.00000 0.00002 2.74673 D74 -0.25211 0.00000 0.00001 -0.00001 -0.00000 -0.25211 D75 -0.11267 -0.00000 0.00001 -0.00006 -0.00005 -0.11272 D76 3.01567 -0.00000 0.00001 -0.00006 -0.00005 3.01562 D77 1.20689 -0.00000 0.00001 -0.00005 -0.00005 1.20684 D78 -1.94795 -0.00000 0.00001 -0.00006 -0.00005 -1.94800 D79 -2.72998 -0.00000 0.00001 -0.00005 -0.00004 -2.73002 D80 0.39836 0.00000 0.00001 -0.00005 -0.00004 0.39832 D81 0.00816 -0.00000 -0.00000 0.00000 -0.00000 0.00816 D82 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D83 -3.13245 -0.00000 0.00002 -0.00000 0.00002 -3.13243 D84 0.00318 0.00000 0.00001 0.00000 0.00002 0.00320 D85 -3.05990 0.00000 0.00014 0.00003 0.00017 -3.05973 D86 0.08301 0.00000 0.00014 0.00003 0.00017 0.08318 D87 0.08791 -0.00000 0.00014 0.00003 0.00017 0.08808 D88 -3.05237 -0.00000 0.00014 0.00003 0.00017 -3.05220 D89 -3.13543 -0.00000 0.00001 -0.00000 0.00000 -3.13543 D90 0.01181 -0.00000 0.00002 0.00000 0.00002 0.01183 D91 0.00485 -0.00000 0.00001 0.00000 0.00001 0.00486 D92 -3.13109 0.00000 0.00002 0.00001 0.00002 -3.13107 D93 3.13653 0.00000 -0.00001 0.00000 -0.00000 3.13653 D94 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D95 -0.00377 -0.00000 -0.00001 -0.00000 -0.00001 -0.00378 D96 3.13893 0.00000 -0.00001 -0.00000 -0.00001 3.13892 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13355 -0.00000 -0.00001 -0.00001 -0.00002 3.13354 D100 -0.00533 -0.00000 -0.00001 -0.00000 -0.00001 -0.00534 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 -0.00000 -0.00001 -0.00000 -0.00001 3.13786 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00210 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-1.495075D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646830 5.300962 7.296841 2 9 0 -1.111810 7.921084 3.842860 3 9 0 3.888645 9.620296 3.883674 4 8 0 3.115221 5.624530 4.903739 5 1 0 3.257159 5.387631 3.965603 6 7 0 5.256045 7.457396 0.950140 7 7 0 4.349293 6.053396 2.457858 8 7 0 4.951169 7.088624 3.082016 9 7 0 2.054259 7.542669 8.479325 10 7 0 -0.391024 9.413465 15.446513 11 6 0 4.555378 6.320485 1.180828 12 6 0 5.483300 7.914893 2.169725 13 6 0 4.939540 7.173653 4.534423 14 6 0 3.539820 6.927013 5.063272 15 6 0 2.419507 8.005396 4.927430 16 6 0 1.063628 7.509217 4.595351 17 6 0 0.117175 8.359959 4.155079 18 6 0 0.345622 9.791288 4.256650 19 6 0 1.633244 10.179942 4.202792 20 6 0 2.658779 9.344443 4.365339 21 6 0 3.075545 7.577817 6.296614 22 6 0 2.296248 6.917809 7.364820 23 6 0 1.009048 5.522580 8.872295 24 6 0 1.323765 6.765009 9.351199 25 6 0 0.953295 7.318343 10.667583 26 6 0 0.296185 6.535941 11.626769 27 6 0 -0.052788 7.069912 12.856837 28 6 0 0.257716 8.404716 13.144184 29 6 0 0.917195 9.196021 12.197522 30 6 0 1.260499 8.651323 10.969186 31 6 0 -0.101669 8.963434 14.419486 32 1 0 4.187229 5.673302 0.398023 33 1 0 6.011141 8.818675 2.437610 34 1 0 0.834545 6.458420 4.722719 35 1 0 -0.485866 10.427239 4.555338 36 1 0 3.702775 8.371838 6.689585 37 1 0 0.445043 4.733869 9.348207 38 1 0 0.057166 5.498804 11.418652 39 1 0 -0.560825 6.460963 13.595944 40 1 0 1.155384 10.228596 12.426876 41 1 0 1.770718 9.254741 10.228066 42 1 0 5.326061 8.148597 4.820283 43 1 0 5.584814 6.391714 4.943740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138592 0.000000 3 F 5.944081 5.281433 0.000000 4 O 2.826271 4.926197 4.195815 0.000000 5 H 3.701056 5.051865 4.280297 0.977940 0.000000 6 N 7.612966 7.009452 3.892755 4.855252 4.168032 7 N 5.593319 5.935498 3.868840 2.772940 1.977194 8 N 5.646162 6.166976 2.860241 2.972028 2.558080 9 N 2.567006 5.627078 5.366704 4.194009 5.144399 10 N 9.353217 11.721412 12.331163 11.738818 12.701491 11 C 6.848701 6.462612 4.317252 4.051972 3.211007 12 C 6.916536 6.804036 2.896369 4.281168 3.816797 13 C 4.688269 6.136428 2.741153 2.421635 2.518697 14 C 3.349072 4.910727 2.960896 1.379202 1.911668 15 C 3.677649 3.695078 2.419854 2.480545 2.911952 16 C 3.537592 2.338464 3.597757 2.802887 3.115972 17 C 4.644134 1.341825 3.985737 4.126905 4.327833 18 C 5.576642 2.406864 3.566701 5.044925 5.287150 19 C 5.777350 3.573137 2.345607 4.841421 5.065531 20 C 5.095830 4.064022 1.349321 3.786287 4.021717 21 C 2.868057 4.865458 3.264220 2.399376 3.203672 22 C 1.743720 5.002562 4.685888 2.898310 3.849606 23 C 1.714040 5.962053 7.068925 4.493973 5.398874 24 C 2.543264 6.132727 6.680202 4.928479 5.885560 25 C 3.989075 7.155753 7.741879 6.384734 7.345201 26 C 4.700818 8.030586 9.076042 7.346888 8.293337 27 C 6.077124 9.115800 10.127043 8.682002 9.635344 28 C 6.764195 9.414039 10.020894 9.154217 10.116610 29 C 6.302422 8.691531 8.839095 8.413450 9.367164 30 C 4.986009 7.546233 7.619090 7.027881 7.980508 31 C 8.197744 10.675762 11.285274 10.585183 11.547803 32 H 7.361112 6.708148 5.274247 4.631745 3.697874 33 H 7.418467 7.315520 2.690482 4.966962 4.657386 34 H 2.936941 2.588790 4.475375 2.435082 2.754791 35 H 6.192168 2.679597 4.498737 6.012921 6.305210 36 H 3.745123 5.611350 3.076741 3.328988 4.064990 37 H 2.444174 6.549121 8.099178 5.260838 6.108013 38 H 4.422160 8.039066 9.404405 7.198027 8.111735 39 H 6.774809 9.877155 11.140348 9.474564 10.415014 40 H 7.130242 9.173337 8.990386 9.035262 9.972238 41 H 4.923392 7.131512 6.698549 6.582900 7.508827 42 H 5.270589 6.515620 2.260377 3.356441 3.554401 43 H 4.715352 6.956701 3.797957 2.586322 2.717152 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182135 6.613863 6.142409 0.000000 10 N 15.679937 14.229048 13.668383 7.617151 0.000000 11 C 1.355256 1.320838 2.088350 7.811363 15.412436 12 C 1.322246 2.198673 1.340955 7.190823 14.595428 13 C 3.609400 2.432178 1.454941 4.901354 12.349306 14 C 4.488273 2.864723 2.437909 3.775624 11.377419 15 C 4.915799 3.692311 3.264251 3.600483 10.978745 16 C 5.555772 4.181373 4.192857 4.008456 11.112600 17 C 6.123254 5.109953 5.112265 4.808260 11.351856 18 C 6.363357 5.765143 5.467652 5.080031 11.220447 19 C 5.578233 5.239284 4.671297 5.041943 11.450170 20 C 4.687251 4.162609 3.462758 4.531745 11.493410 21 C 5.775281 4.322308 3.753787 2.410080 9.955267 22 C 7.085172 5.388922 5.041844 1.300435 8.874880 23 C 9.194620 7.251483 7.177753 2.308171 7.766565 24 C 9.301613 7.561637 7.250203 1.377876 6.863503 25 C 10.628344 8.973989 8.577680 2.459862 5.388404 26 C 11.808458 10.036407 9.746135 3.743091 4.831443 27 C 13.042365 11.338006 10.981214 4.881163 3.508998 28 C 13.212699 11.681920 11.180690 5.072632 2.595989 29 C 12.179985 10.794278 10.188549 4.225101 3.509225 30 C 10.852240 9.419797 8.847063 2.838763 4.832685 31 C 14.573830 13.090452 12.553259 6.477045 1.158032 32 H 2.151788 2.100871 3.128987 8.564552 16.168064 33 H 2.153094 3.226285 2.128820 7.333991 14.511136 34 H 5.897454 4.200844 4.476121 4.095777 11.190803 35 H 7.401821 6.848992 6.548158 5.492782 10.938666 36 H 6.015819 4.868334 4.027367 2.570660 9.722549 37 H 10.054395 8.028775 8.069399 3.351700 7.732203 38 H 11.851336 9.951168 9.796851 4.099440 5.634635 39 H 13.955114 12.179176 11.887755 5.847097 3.488654 40 H 12.498417 11.270078 10.563797 4.858532 3.489129 41 H 10.072629 8.790551 8.116240 2.463672 5.650709 42 H 3.932005 3.305298 2.070183 4.945748 12.132672 43 H 4.146397 2.796530 2.086434 5.127366 12.455917 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481678 2.537107 0.000000 14 C 4.058646 3.622933 1.516486 0.000000 15 C 4.630108 4.123101 2.682688 1.560917 0.000000 16 C 5.026367 5.057839 3.890887 2.586394 1.481512 17 C 5.718677 5.738904 4.980605 3.820032 2.454175 18 C 6.263322 5.854217 5.294644 4.365502 2.817864 19 C 5.706710 4.907825 4.480998 3.867428 2.423212 20 C 4.783568 3.852565 3.153219 2.665954 1.471817 21 C 5.471934 4.789794 2.596756 1.469772 1.577300 22 C 6.610765 6.175799 3.881184 2.616042 2.671874 23 C 8.507160 8.406339 6.082100 4.783920 4.869880 24 C 8.797493 8.378397 6.036733 4.829437 4.723235 25 C 10.196531 9.648338 7.316197 6.184784 5.964158 26 C 11.282944 10.873976 8.501105 7.331684 7.179759 27 C 12.574817 12.065514 9.705497 8.582942 8.358401 28 C 12.881607 12.164926 9.877397 8.846295 8.505754 29 C 11.952934 11.092670 8.887762 7.932470 7.518562 30 C 10.587775 9.787998 7.558109 6.561125 6.185737 31 C 14.280593 13.503628 11.239731 10.244324 9.867791 32 H 1.080353 3.137428 4.463948 4.873960 5.392498 33 H 3.152729 1.080371 2.872465 4.071844 4.445274 34 H 5.138931 5.500002 4.171091 2.766599 2.224218 35 H 7.325769 6.901738 6.326238 5.358705 3.800654 36 H 5.939814 4.879366 2.758615 2.181505 2.210486 37 H 9.279994 9.329178 7.023216 5.722604 5.843344 38 H 11.212587 10.991955 8.604377 7.386441 7.348444 39 H 13.428715 13.007838 10.624175 9.478343 9.295741 40 H 12.381716 11.370718 9.270562 8.414787 7.923529 41 H 9.910434 8.973033 6.840316 5.934907 5.484390 42 H 4.145067 2.665483 1.087028 2.177606 2.912052 43 H 3.901836 3.166314 1.093320 2.117271 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416216 1.453000 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442430 2.733710 2.358427 1.332742 0.000000 21 C 2.635680 3.734953 4.063667 3.638045 2.650375 22 C 3.088538 4.138912 4.660745 4.591242 3.875161 23 C 4.716137 5.576584 6.321881 6.624567 6.135218 24 C 4.820747 5.567710 6.005794 6.185761 5.770143 25 C 6.076233 6.648066 6.898173 7.102436 6.836084 26 C 7.139823 7.693194 8.057195 8.377464 8.136210 27 C 8.348144 8.798506 9.029276 9.349197 9.199545 28 C 8.633305 8.990315 8.995475 9.219110 9.149662 29 C 7.788437 8.125265 7.983639 8.086813 8.024852 30 C 6.478343 6.915500 6.869837 6.946920 6.785750 31 C 9.999314 10.284461 10.206305 10.434110 10.433174 32 H 5.544820 6.156212 6.826768 6.427201 5.617209 33 H 5.554135 6.156213 6.029344 4.912729 3.902679 34 H 1.082994 2.110138 3.400628 3.841610 3.432882 35 H 3.304147 2.190322 1.088587 2.162423 3.331267 36 H 3.477790 4.390944 4.382293 3.706257 2.727272 37 H 5.538487 6.342288 7.177140 7.585963 7.140518 38 H 7.184160 7.807004 8.354813 8.744467 8.444321 39 H 9.205887 9.653798 9.956663 10.338087 10.192369 40 H 8.290731 8.543553 8.221894 8.238098 8.248048 41 H 5.939217 6.357359 6.162515 6.097444 5.930284 42 H 4.315986 5.255442 5.274552 4.259643 2.958280 43 H 4.670258 5.864389 6.283179 5.524001 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613845 2.216929 1.368220 0.000000 25 C 4.865865 3.587785 2.539869 1.475227 0.000000 26 C 6.100893 4.723377 3.020298 2.507312 1.401422 27 C 7.285668 5.975229 4.404351 3.778540 2.422138 28 C 7.450713 6.306152 5.207710 4.267532 2.792416 29 C 6.488280 5.517885 4.955779 3.765193 2.422332 30 C 5.126376 4.131501 3.774813 2.485974 1.400776 31 C 8.831515 7.726765 6.621518 5.705477 4.230372 32 H 6.297333 7.325358 9.051897 9.463119 10.891665 33 H 5.004935 6.456866 8.791493 8.601555 9.775749 34 H 2.958425 3.054229 4.257374 4.664351 6.007910 35 H 4.882099 5.286724 6.702728 6.299760 7.006851 36 H 1.085501 2.132712 4.487611 3.914814 4.949137 37 H 4.931511 3.482869 1.080120 2.213073 2.945943 38 H 6.298268 4.843616 2.718562 2.735308 2.162839 39 H 8.231085 6.870115 5.065366 4.654244 3.406311 40 H 6.949370 6.155266 5.899411 4.635146 3.406688 41 H 4.468887 3.733043 4.043177 2.677205 2.147322 42 H 2.751394 4.143582 6.476988 6.201765 7.348560 43 H 3.087644 4.117411 6.093158 6.141790 7.421051 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416022 2.790844 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234437 13.614930 12.740913 11.365907 33 H 11.059487 12.181531 12.161579 11.015742 9.766494 34 H 6.925442 8.205191 8.662671 7.960778 6.633899 35 H 8.109188 8.965159 8.855043 7.866858 6.880488 36 H 6.273050 7.337183 7.316512 6.227046 4.935362 37 H 2.908860 4.244457 5.283904 5.315292 4.317290 38 H 1.084479 2.132802 3.385558 3.875011 3.404175 39 H 2.148893 1.084066 2.156912 3.408911 3.874888 40 H 3.874803 3.409081 2.155662 1.084226 2.150279 41 H 3.394480 3.874156 3.393444 2.147256 1.083372 42 H 8.615600 9.730456 9.748900 8.657879 7.388541 43 H 8.523689 9.739590 9.983858 9.070180 7.753163 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451868 4.168925 0.000000 34 H 10.058772 5.528101 6.131042 0.000000 35 H 9.979567 7.856272 7.020211 4.186051 0.000000 36 H 8.635690 6.862984 4.858757 3.969443 5.130731 37 H 6.626159 9.746399 9.768492 4.951862 7.500177 38 H 4.586272 11.770393 11.275216 6.808870 8.466961 39 H 2.674211 14.048116 13.162750 8.982271 9.872665 40 H 2.674194 13.214995 11.196057 8.583193 8.043274 41 H 4.599858 10.737596 8.880459 6.245372 6.216652 42 H 11.057528 5.194267 2.568165 4.799993 6.248272 43 H 11.346347 4.809668 3.514624 4.755876 7.299964 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626376 2.241052 0.000000 39 H 8.338316 4.694454 2.459322 0.000000 40 H 6.546239 6.338360 4.959186 4.301994 0.000000 41 H 4.127130 4.792687 4.296605 4.958215 2.482296 42 H 2.485797 7.482433 8.849923 10.701204 8.920830 43 H 3.242058 6.968861 8.560179 10.612932 9.504674 41 42 43 41 H 0.000000 42 H 6.565679 0.000000 43 H 7.118171 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637786 0.0619045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053025772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000158 0.000109 -0.000074 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2467 1668. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000371 -0.000000191 -0.000000633 2 9 -0.000000074 0.000001137 -0.000000175 3 9 -0.000000069 0.000001104 0.000001238 4 8 0.000000071 0.000001096 -0.000001451 5 1 0.000000037 0.000001314 -0.000000848 6 7 0.000000225 0.000002277 -0.000000223 7 7 0.000000754 0.000002488 -0.000001056 8 7 -0.000000233 0.000002216 -0.000000233 9 7 -0.000000316 -0.000001129 -0.000000466 10 7 -0.000000513 -0.000003836 0.000000416 11 6 -0.000000356 0.000001435 -0.000000553 12 6 0.000000931 0.000001675 0.000001729 13 6 -0.000000075 0.000000838 0.000000306 14 6 0.000000917 0.000000970 -0.000000637 15 6 0.000000295 -0.000000296 0.000000628 16 6 0.000000013 0.000001306 -0.000000093 17 6 0.000000414 0.000001770 0.000000173 18 6 0.000000123 0.000000540 0.000000908 19 6 0.000000238 0.000001111 0.000000611 20 6 0.000000930 0.000002066 0.000000775 21 6 -0.000000762 0.000000655 0.000000226 22 6 0.000000611 0.000000126 -0.000000223 23 6 -0.000000119 -0.000000377 -0.000001010 24 6 -0.000000265 -0.000001428 0.000000002 25 6 -0.000000128 -0.000001494 -0.000000047 26 6 -0.000000135 -0.000001812 -0.000000859 27 6 -0.000000282 -0.000002041 -0.000000134 28 6 -0.000000416 -0.000003156 -0.000000225 29 6 -0.000000464 -0.000002297 0.000001111 30 6 -0.000000428 -0.000002247 0.000000183 31 6 -0.000000457 -0.000002883 0.000000875 32 1 0.000000447 0.000002898 -0.000000991 33 1 0.000000174 0.000002078 0.000000782 34 1 0.000000103 0.000000851 -0.000000603 35 1 0.000000437 0.000001325 0.000001309 36 1 0.000000055 0.000000194 0.000000378 37 1 -0.000000329 -0.000001065 -0.000001334 38 1 -0.000000509 -0.000002066 -0.000001076 39 1 -0.000000528 -0.000002924 -0.000000765 40 1 -0.000000250 -0.000002421 0.000001061 41 1 -0.000000140 -0.000001388 0.000000735 42 1 0.000000083 0.000000850 0.000000512 43 1 0.000000357 0.000000728 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000951 RMS 0.000000213 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= -1.27D-10 DEPred=-1.50D-10 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.80D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00171 0.00277 0.00619 0.00843 Eigenvalues --- 0.01295 0.01450 0.01508 0.01666 0.01791 Eigenvalues --- 0.01801 0.01874 0.01904 0.02012 0.02073 Eigenvalues --- 0.02097 0.02145 0.02154 0.02175 0.02181 Eigenvalues --- 0.02185 0.02205 0.02211 0.02232 0.02360 Eigenvalues --- 0.02416 0.02480 0.02519 0.02556 0.02641 Eigenvalues --- 0.03130 0.03279 0.04446 0.04970 0.05751 Eigenvalues --- 0.05802 0.05931 0.06518 0.06699 0.07087 Eigenvalues --- 0.07972 0.08563 0.09218 0.10216 0.12384 Eigenvalues --- 0.12959 0.14837 0.15744 0.15864 0.15983 Eigenvalues --- 0.15995 0.16001 0.16005 0.16050 0.16080 Eigenvalues --- 0.16307 0.16794 0.17938 0.19481 0.21027 Eigenvalues --- 0.22015 0.22289 0.22823 0.22905 0.23799 Eigenvalues --- 0.23899 0.24170 0.24457 0.24617 0.25019 Eigenvalues --- 0.25174 0.25682 0.26090 0.27371 0.27900 Eigenvalues --- 0.29804 0.30154 0.31021 0.31549 0.32743 Eigenvalues --- 0.33321 0.34171 0.34325 0.34650 0.34984 Eigenvalues --- 0.35039 0.35172 0.35251 0.35308 0.35427 Eigenvalues --- 0.35441 0.35460 0.35567 0.35677 0.35932 Eigenvalues --- 0.36019 0.36514 0.37437 0.40047 0.41951 Eigenvalues --- 0.42498 0.43743 0.45738 0.45916 0.46422 Eigenvalues --- 0.46614 0.47793 0.48068 0.49062 0.50274 Eigenvalues --- 0.50711 0.51535 0.51998 0.52499 0.53531 Eigenvalues --- 0.55094 0.56049 0.56870 0.58643 0.61690 Eigenvalues --- 0.64356 0.67806 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.15787626D-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= 1.66252048D-04 Quartic linear search produced a step of -0.15885. Iteration 1 RMS(Cart)= 0.00021310 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62077 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A23 2.00202 0.00000 -0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 0.00000 -0.00001 -0.00000 2.11735 A25 2.10852 0.00000 0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 0.00000 0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 0.00001 0.00001 2.14731 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07651 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10660 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00001 0.00000 2.01754 A38 2.06528 0.00000 0.00000 -0.00000 -0.00000 2.06527 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 0.00000 0.00000 -0.00001 -0.00001 2.15338 A41 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12900 A43 2.08499 -0.00000 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2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00001 -0.00001 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 -0.00000 -0.00000 -0.00000 0.00860 D2 3.13764 0.00000 -0.00000 0.00001 0.00001 3.13765 D3 -0.00906 -0.00000 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0.00000 -2.98092 D22 1.22530 0.00000 -0.00000 0.00000 0.00000 1.22530 D23 2.30583 0.00000 -0.00001 0.00003 0.00002 2.30585 D24 0.15255 0.00000 -0.00001 0.00003 0.00003 0.15258 D25 -1.92442 0.00000 -0.00001 0.00003 0.00003 -1.92439 D26 -0.00556 0.00000 0.00000 -0.00001 -0.00001 -0.00557 D27 -3.13535 -0.00000 0.00000 -0.00002 -0.00002 -3.13536 D28 -0.00172 -0.00000 -0.00000 0.00001 0.00001 -0.00171 D29 -3.13783 0.00000 -0.00000 -0.00000 -0.00000 -3.13783 D30 1.20781 -0.00000 -0.00000 0.00000 -0.00000 1.20781 D31 -1.29198 0.00000 -0.00000 0.00000 0.00000 -1.29198 D32 -2.59606 0.00000 -0.00000 0.00001 0.00000 -2.59606 D33 -2.96638 -0.00000 -0.00000 0.00000 -0.00000 -2.96638 D34 0.81701 0.00000 -0.00000 0.00000 0.00000 0.81701 D35 -0.48707 0.00000 -0.00000 0.00001 0.00000 -0.48707 D36 -0.86411 -0.00000 -0.00000 0.00000 -0.00000 -0.86411 D37 2.91928 0.00000 -0.00000 0.00000 0.00000 2.91928 D38 1.61520 0.00000 -0.00000 0.00001 0.00001 1.61521 D39 -0.03993 0.00000 -0.00000 0.00001 0.00001 -0.03991 D40 -2.56013 0.00000 0.00000 0.00001 0.00001 -2.56012 D41 2.45096 -0.00000 -0.00000 0.00001 0.00001 2.45097 D42 -0.06924 0.00000 0.00000 0.00000 0.00000 -0.06924 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00000 0.07405 D44 2.66946 0.00000 0.00000 -0.00000 -0.00000 2.66946 D45 -2.39735 0.00000 -0.00000 -0.00001 -0.00001 -2.39736 D46 0.19806 0.00000 0.00000 -0.00001 -0.00001 0.19805 D47 -2.87008 0.00000 0.00000 -0.00001 -0.00001 -2.87009 D48 0.28659 0.00000 0.00000 -0.00001 -0.00001 0.28658 D49 -0.28106 -0.00000 -0.00000 0.00000 0.00000 -0.28106 D50 2.87561 -0.00000 0.00000 0.00000 0.00000 2.87561 D51 2.29942 -0.00000 0.00000 -0.00001 -0.00001 2.29941 D52 -0.82709 -0.00000 0.00000 -0.00001 -0.00000 -0.82710 D53 0.06214 -0.00000 0.00000 -0.00000 -0.00000 0.06214 D54 3.06654 -0.00000 -0.00000 0.00001 0.00000 3.06655 D55 -2.48426 -0.00000 0.00000 -0.00001 -0.00001 -2.48427 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 0.00001 0.00001 -2.04936 D59 -0.20650 -0.00000 -0.00000 0.00001 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00001 0.00001 -2.55850 D61 2.32194 -0.00000 0.00000 -0.00000 -0.00000 2.32193 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03008 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83376 0.00000 -0.00000 0.00000 0.00000 -2.83376 D68 0.50799 0.00000 0.00000 -0.00000 0.00000 0.50799 D69 0.50608 0.00000 -0.00000 0.00001 0.00000 0.50608 D70 -2.43535 0.00000 0.00000 0.00000 0.00000 -2.43535 D71 -0.27033 -0.00000 0.00000 -0.00001 -0.00001 -0.27034 D72 2.65607 -0.00000 -0.00000 -0.00000 -0.00001 2.65606 D73 2.74673 0.00000 -0.00000 0.00001 0.00001 2.74674 D74 -0.25211 0.00000 0.00000 0.00001 0.00001 -0.25210 D75 -0.11272 -0.00000 0.00001 0.00002 0.00003 -0.11269 D76 3.01562 0.00000 0.00001 0.00003 0.00004 3.01566 D77 1.20684 -0.00000 0.00001 0.00002 0.00003 1.20687 D78 -1.94800 -0.00000 0.00001 0.00003 0.00004 -1.94796 D79 -2.73002 -0.00000 0.00001 0.00002 0.00003 -2.73000 D80 0.39832 -0.00000 0.00001 0.00003 0.00004 0.39836 D81 0.00816 0.00000 0.00000 -0.00001 -0.00001 0.00815 D82 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13243 0.00000 -0.00000 -0.00004 -0.00005 -3.13248 D84 0.00320 -0.00000 -0.00000 -0.00003 -0.00003 0.00317 D85 -3.05973 -0.00000 -0.00003 -0.00034 -0.00037 -3.06010 D86 0.08318 -0.00000 -0.00003 -0.00034 -0.00037 0.08281 D87 0.08808 -0.00000 -0.00003 -0.00036 -0.00039 0.08769 D88 -3.05220 -0.00000 -0.00003 -0.00036 -0.00038 -3.05258 D89 -3.13543 0.00000 -0.00000 -0.00002 -0.00002 -3.13544 D90 0.01183 -0.00000 -0.00000 -0.00004 -0.00005 0.01179 D91 0.00486 -0.00000 -0.00000 -0.00002 -0.00002 0.00484 D92 -3.13107 -0.00000 -0.00000 -0.00005 -0.00005 -3.13112 D93 3.13653 -0.00000 0.00000 0.00001 0.00001 3.13654 D94 -0.00395 -0.00000 0.00000 0.00001 0.00001 -0.00394 D95 -0.00378 0.00000 0.00000 0.00002 0.00002 -0.00376 D96 3.13892 0.00000 0.00000 0.00001 0.00002 3.13894 D97 -0.00248 -0.00000 0.00000 0.00001 0.00001 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13354 0.00000 0.00000 0.00004 0.00004 3.13357 D100 -0.00534 0.00000 0.00000 0.00002 0.00002 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13786 0.00000 0.00000 0.00002 0.00002 3.13788 D104 -0.00216 0.00000 0.00000 0.00001 0.00001 -0.00215 D105 0.00210 0.00000 -0.00000 -0.00001 -0.00001 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00000 -0.00001 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001223 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-9.418357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646994 5.300910 7.296895 2 9 0 -1.111847 7.920904 3.842958 3 9 0 3.888541 9.620326 3.883639 4 8 0 3.115306 5.624532 4.903751 5 1 0 3.257239 5.387634 3.965614 6 7 0 5.256003 7.457447 0.950104 7 7 0 4.349313 6.053435 2.457849 8 7 0 4.951156 7.088694 3.081988 9 7 0 2.054282 7.542671 8.479324 10 7 0 -0.391066 9.413524 15.446471 11 6 0 4.555377 6.320514 1.180814 12 6 0 5.483253 7.914967 2.169681 13 6 0 4.939552 7.173730 4.534395 14 6 0 3.539852 6.927033 5.063270 15 6 0 2.419494 8.005370 4.927437 16 6 0 1.063628 7.509132 4.595396 17 6 0 0.117127 8.359831 4.155141 18 6 0 0.345520 9.791170 4.256697 19 6 0 1.633124 10.179880 4.202799 20 6 0 2.658696 9.344423 4.365330 21 6 0 3.075571 7.577830 6.296614 22 6 0 2.296316 6.917798 7.364837 23 6 0 1.009190 5.522531 8.872338 24 6 0 1.323821 6.764994 9.351212 25 6 0 0.953311 7.318346 10.667579 26 6 0 0.295839 6.536069 11.626619 27 6 0 -0.053146 7.070054 12.856677 28 6 0 0.257698 8.404748 13.144160 29 6 0 0.917524 9.195933 12.197640 30 6 0 1.260841 8.651221 10.969313 31 6 0 -0.101702 8.963479 14.419453 32 1 0 4.187244 5.673309 0.398020 33 1 0 6.011060 8.818774 2.437551 34 1 0 0.834592 6.458327 4.722779 35 1 0 -0.485987 10.427087 4.555404 36 1 0 3.702775 8.371878 6.689572 37 1 0 0.445260 4.733783 9.348276 38 1 0 0.056519 5.499024 11.418390 39 1 0 -0.561467 6.461201 13.595669 40 1 0 1.155970 10.228425 12.427095 41 1 0 1.771325 9.254547 10.228301 42 1 0 5.326034 8.148693 4.820243 43 1 0 5.584870 6.391822 4.943702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944090 5.281437 0.000000 4 O 2.826271 4.926198 4.195819 0.000000 5 H 3.701060 5.051873 4.280298 0.977940 0.000000 6 N 7.612972 7.009487 3.892766 4.855253 4.168031 7 N 5.593316 5.935507 3.868837 2.772935 1.977188 8 N 5.646158 6.166981 2.860237 2.972025 2.558076 9 N 2.567005 5.627018 5.366701 4.194014 5.144402 10 N 9.353228 11.721304 12.331135 11.738827 12.701496 11 C 6.848703 6.462638 4.317255 4.051969 3.211002 12 C 6.916538 6.804061 2.896379 4.281169 3.816796 13 C 4.688262 6.136431 2.741156 2.421634 2.518696 14 C 3.349069 4.910728 2.960902 1.379201 1.911667 15 C 3.677661 3.695078 2.419855 2.480545 2.911952 16 C 3.537606 2.338464 3.597760 2.802888 3.115977 17 C 4.644147 1.341824 3.985740 4.126906 4.327838 18 C 5.576654 2.406864 3.566701 5.044924 5.287151 19 C 5.777366 3.573139 2.345607 4.841424 5.065533 20 C 5.095842 4.064022 1.349321 3.786288 4.021717 21 C 2.868058 4.865450 3.264225 2.399379 3.203674 22 C 1.743721 5.002543 4.685891 2.898314 3.849609 23 C 1.714039 5.962018 7.068925 4.493975 5.398876 24 C 2.543266 6.132656 6.680200 4.928487 5.885567 25 C 3.989079 7.155656 7.741869 6.384743 7.345207 26 C 4.700824 8.030239 9.076006 7.346921 8.293358 27 C 6.077131 9.115478 10.127004 8.682031 9.635362 28 C 6.764205 9.413933 10.020874 9.154227 10.116617 29 C 6.302430 8.691649 8.839099 8.413440 9.367159 30 C 4.986015 7.546386 7.619104 7.027868 7.980502 31 C 8.197754 10.675655 11.285250 10.585192 11.547809 32 H 7.361116 6.708178 5.274250 4.631743 3.697871 33 H 7.418467 7.315541 2.690491 4.966962 4.657384 34 H 2.936952 2.588792 4.475377 2.435081 2.754796 35 H 6.192178 2.679596 4.498736 6.012919 6.305211 36 H 3.745119 5.611343 3.076750 3.328992 4.064992 37 H 2.444169 6.549111 8.099182 5.260835 6.108011 38 H 4.422169 8.038517 9.404361 7.198087 8.111775 39 H 6.774816 9.876692 11.140295 9.474604 10.415039 40 H 7.130250 9.173607 8.990404 9.035239 9.972224 41 H 4.923397 7.131893 6.698592 6.582866 7.508809 42 H 5.270580 6.515619 2.260380 3.356439 3.554399 43 H 4.715344 6.956705 3.797961 2.586325 2.717152 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182141 6.613860 6.142411 0.000000 10 N 15.679932 14.229044 13.668380 7.617149 0.000000 11 C 1.355257 1.320837 2.088349 7.811363 15.412429 12 C 1.322245 2.198673 1.340955 7.190831 14.595426 13 C 3.609401 2.432177 1.454940 4.901364 12.349315 14 C 4.488279 2.864720 2.437907 3.775626 11.377417 15 C 4.915809 3.692305 3.264244 3.600468 10.978717 16 C 5.555793 4.181374 4.192857 4.008418 11.112546 17 C 6.123284 5.109957 5.112268 4.808209 11.351769 18 C 6.363384 5.765143 5.467650 5.079980 11.220349 19 C 5.578254 5.239282 4.671293 5.041915 11.450101 20 C 4.687265 4.162604 3.462752 4.531730 11.493368 21 C 5.775287 4.322304 3.753784 2.410081 9.955261 22 C 7.085179 5.388919 5.041842 1.300434 8.874879 23 C 9.194624 7.251479 7.177751 2.308169 7.766580 24 C 9.301621 7.561638 7.250208 1.377876 6.863507 25 C 10.628350 8.973990 8.577686 2.459861 5.388407 26 C 11.808477 10.036430 9.746183 3.743105 4.831445 27 C 13.042378 11.338024 10.981254 4.881172 3.508999 28 C 13.212700 11.681919 11.180691 5.072631 2.595989 29 C 12.179975 10.794257 10.188511 4.225088 3.509225 30 C 10.852233 9.419775 8.847022 2.838745 4.832686 31 C 14.573829 13.090449 12.553259 6.477044 1.158032 32 H 2.151788 2.100871 3.128987 8.564550 16.168056 33 H 2.153095 3.226284 2.128819 7.333999 14.511132 34 H 5.897473 4.200846 4.476121 4.095739 11.190756 35 H 7.401851 6.848992 6.548156 5.492720 10.938540 36 H 6.015828 4.868333 4.027366 2.570667 9.722543 37 H 10.054396 8.028767 8.069391 3.351699 7.732232 38 H 11.851374 9.951218 9.796944 4.099470 5.634632 39 H 13.955134 12.179206 11.887819 5.847111 3.488655 40 H 12.498396 11.270042 10.563729 4.858512 3.489129 41 H 10.072611 8.790510 8.116159 2.463636 5.650709 42 H 3.932009 3.305298 2.070184 4.945756 12.132673 43 H 4.146388 2.796528 2.086433 5.127390 12.455948 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481676 2.537108 0.000000 14 C 4.058648 3.622938 1.516486 0.000000 15 C 4.630110 4.123107 2.682684 1.560917 0.000000 16 C 5.026380 5.057854 3.890887 2.586393 1.481512 17 C 5.718697 5.738926 4.980607 3.820033 2.454176 18 C 6.263338 5.854236 5.294641 4.365500 2.817861 19 C 5.706721 4.907841 4.480999 3.867432 2.423215 20 C 4.783573 3.852577 3.153219 2.665958 1.471817 21 C 5.471936 4.789799 2.596755 1.469772 1.577300 22 C 6.610767 6.175805 3.881185 2.616042 2.671873 23 C 8.507159 8.406343 6.082101 4.783918 4.869876 24 C 8.797495 8.378407 6.036746 4.829440 4.723221 25 C 10.196531 9.648347 7.316213 6.184787 5.964136 26 C 11.282950 10.874020 8.501195 7.331713 7.179679 27 C 12.574819 12.065550 9.705574 8.582965 8.358326 28 C 12.881604 12.164930 9.877410 8.846296 8.505728 29 C 11.952927 11.092643 8.887707 7.932448 7.518590 30 C 10.587770 9.787970 7.558046 6.561101 6.185779 31 C 14.280588 13.503630 11.239743 10.244324 9.867764 32 H 1.080353 3.137427 4.463948 4.873962 5.392501 33 H 3.152729 1.080371 2.872464 4.071849 4.445278 34 H 5.138944 5.500015 4.171089 2.766595 2.224218 35 H 7.325787 6.901757 6.326234 5.358701 3.800650 36 H 5.939817 4.879373 2.758616 2.181508 2.210487 37 H 9.279990 9.329177 7.023208 5.722597 5.843347 38 H 11.212606 10.992036 8.604536 7.386499 7.348326 39 H 13.428720 13.007894 10.624293 9.478378 9.295635 40 H 12.381703 11.370665 9.270457 8.414749 7.923594 41 H 9.910425 8.972973 6.840177 5.934859 5.484499 42 H 4.145068 2.665488 1.087028 2.177605 2.912045 43 H 3.901829 3.166306 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758868 2.369197 1.346077 0.000000 20 C 2.442430 2.733711 2.358424 1.332742 0.000000 21 C 2.635675 3.734947 4.063658 3.638046 2.650377 22 C 3.088527 4.138897 4.660730 4.591240 3.875161 23 C 4.716119 5.576557 6.321857 6.624559 6.135214 24 C 4.820708 5.567654 6.005739 6.185731 5.770127 25 C 6.076180 6.647988 6.898092 7.102387 6.836056 26 C 7.139639 7.692921 8.056916 8.377278 8.136109 27 C 8.347978 8.798253 9.029013 9.349018 9.199447 28 C 8.633251 8.990231 8.995381 9.219047 9.149625 29 C 7.788501 8.125361 7.983738 8.086885 8.024887 30 C 6.478431 6.915629 6.869971 6.947021 6.785802 31 C 9.999260 10.284375 10.206208 10.434043 10.433135 32 H 5.544835 6.156233 6.826786 6.427212 5.617213 33 H 5.554146 6.156231 6.029360 4.912742 3.902689 34 H 1.082994 2.110139 3.400627 3.841613 3.432882 35 H 3.304144 2.190321 1.088587 2.162422 3.331264 36 H 3.477786 4.390940 4.382286 3.706260 2.727278 37 H 5.538484 6.342282 7.177137 7.585969 7.140522 38 H 7.183874 7.806579 8.354393 8.744189 8.444174 39 H 9.205651 9.653438 9.956291 10.337834 10.192232 40 H 8.290874 8.543773 8.222130 8.238269 8.248133 41 H 5.939438 6.357686 6.162868 6.097706 5.930425 42 H 4.315982 5.255440 5.274546 4.259641 2.958278 43 H 4.670260 5.864392 6.283178 5.524003 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424051 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020296 2.507315 1.401422 27 C 7.285680 5.975238 4.404355 3.778543 2.422139 28 C 7.450711 6.306153 5.207723 4.267536 2.792419 29 C 6.488261 5.517875 4.955796 3.765195 2.422334 30 C 5.126356 4.131490 3.774828 2.485974 1.400777 31 C 8.831512 7.726766 6.621532 5.705481 4.230375 32 H 6.297335 7.325360 9.051897 9.463119 10.891662 33 H 5.004938 6.456870 8.791496 8.601565 9.775759 34 H 2.958418 3.054214 4.257351 4.664310 6.007859 35 H 4.882088 5.286703 6.702697 6.299691 7.006749 36 H 1.085501 2.132711 4.487610 3.914821 4.949144 37 H 4.931509 3.482867 1.080120 2.213075 2.945954 38 H 6.298309 4.843646 2.718550 2.735317 2.162842 39 H 8.231106 6.870129 5.065365 4.654247 3.406312 40 H 6.949339 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733020 4.043195 2.677203 2.147321 42 H 2.751389 4.143580 6.476986 6.201775 7.348573 43 H 3.087647 4.117418 6.093167 6.141819 7.421088 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428146 1.399016 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722566 32 H 11.915067 13.234423 13.614925 12.740918 11.365915 33 H 11.059541 12.181577 12.161582 11.015702 9.766453 34 H 6.925266 8.205035 8.662623 7.960836 6.633978 35 H 8.108844 8.964829 8.854923 7.866979 6.880649 36 H 6.273105 7.337226 7.316512 6.226998 4.935307 37 H 2.908850 4.244461 5.283929 5.315326 4.317321 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393444 2.147256 1.083371 42 H 8.615694 9.730536 9.748908 8.657809 7.388463 43 H 8.523850 9.739733 9.983894 9.070103 7.753070 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451869 4.168925 0.000000 34 H 10.058724 5.528116 6.131052 0.000000 35 H 9.979443 7.856293 7.020227 4.186049 0.000000 36 H 8.635688 6.862988 4.858763 3.969436 5.130719 37 H 6.626186 9.746396 9.768490 4.951854 7.500170 38 H 4.586269 11.770379 11.275316 6.808588 8.466445 39 H 2.674210 14.048095 13.162821 8.982048 9.872201 40 H 2.674195 13.215005 11.195981 8.583322 8.043569 41 H 4.599859 10.737614 8.880374 6.245566 6.217079 42 H 11.057533 5.194268 2.568168 4.799989 6.248264 43 H 11.346381 4.809662 3.514616 4.755877 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626477 2.241001 0.000000 39 H 8.338383 4.694446 2.459316 0.000000 40 H 6.546156 6.338402 4.959185 4.301992 0.000000 41 H 4.127010 4.792724 4.296606 4.958212 2.482296 42 H 2.485794 7.482423 8.850089 10.701328 8.920702 43 H 3.242061 6.968856 8.560451 10.613143 9.504517 41 42 43 41 H 0.000000 42 H 6.565513 0.000000 43 H 7.117956 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637786 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060720613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000310 -0.000224 0.000151 Rot= 1.000000 0.000005 -0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2501 1763. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2508 1757. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000093 0.000000214 -0.000000717 2 9 -0.000000595 0.000000963 -0.000000304 3 9 -0.000000345 0.000000621 0.000001301 4 8 -0.000000325 0.000000629 -0.000000584 5 1 0.000000068 0.000001259 -0.000001243 6 7 -0.000000291 0.000001472 0.000000026 7 7 0.000000585 0.000002654 -0.000000681 8 7 0.000000505 0.000001422 -0.000000625 9 7 -0.000000392 -0.000000631 0.000000014 10 7 -0.000000623 -0.000003943 0.000000476 11 6 0.000000210 0.000002101 -0.000001706 12 6 0.000000456 0.000002591 0.000002248 13 6 -0.000000295 0.000000955 0.000000460 14 6 0.000001703 0.000002048 -0.000000675 15 6 -0.000000842 -0.000000171 0.000000759 16 6 0.000000349 0.000000778 -0.000000249 17 6 0.000001255 0.000002655 0.000000412 18 6 -0.000000676 0.000000459 0.000000639 19 6 -0.000000012 0.000000642 0.000001060 20 6 0.000002175 0.000002277 0.000000702 21 6 -0.000000498 0.000000144 0.000000681 22 6 -0.000000015 -0.000000265 -0.000000914 23 6 -0.000000813 -0.000000690 -0.000000395 24 6 0.000000226 -0.000001343 -0.000000527 25 6 -0.000000146 -0.000001570 -0.000000061 26 6 -0.000000511 -0.000002060 -0.000000402 27 6 -0.000000385 -0.000002662 -0.000000608 28 6 -0.000000494 -0.000002989 0.000000064 29 6 -0.000000393 -0.000002213 0.000000856 30 6 -0.000000177 -0.000001834 0.000000269 31 6 -0.000000176 -0.000002646 0.000000638 32 1 0.000000424 0.000002783 -0.000000836 33 1 0.000000415 0.000001878 0.000000610 34 1 0.000000082 0.000001030 -0.000000582 35 1 0.000000517 0.000001350 0.000001192 36 1 0.000000160 0.000000099 0.000000040 37 1 -0.000000281 -0.000001221 -0.000001495 38 1 -0.000000361 -0.000001970 -0.000001088 39 1 -0.000000483 -0.000002975 -0.000000706 40 1 -0.000000252 -0.000002333 0.000001006 41 1 -0.000000183 -0.000001323 0.000000791 42 1 0.000000218 0.000000921 0.000000379 43 1 0.000000124 0.000000893 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003943 RMS 0.000001189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001236 RMS 0.000000270 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 DE= -3.59D-11 DEPred=-9.42D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 7.73D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00201 0.00272 0.00637 0.00851 Eigenvalues --- 0.01121 0.01472 0.01500 0.01675 0.01792 Eigenvalues --- 0.01797 0.01864 0.01906 0.02013 0.02074 Eigenvalues --- 0.02096 0.02141 0.02146 0.02166 0.02181 Eigenvalues --- 0.02187 0.02205 0.02213 0.02236 0.02339 Eigenvalues --- 0.02434 0.02481 0.02521 0.02552 0.02646 Eigenvalues --- 0.03182 0.03256 0.04476 0.05003 0.05754 Eigenvalues --- 0.05808 0.05915 0.06538 0.06756 0.07112 Eigenvalues --- 0.07919 0.08623 0.09216 0.10077 0.12326 Eigenvalues --- 0.12861 0.15346 0.15631 0.15859 0.15983 Eigenvalues --- 0.15993 0.16001 0.16005 0.16040 0.16067 Eigenvalues --- 0.16316 0.16860 0.17981 0.19622 0.21059 Eigenvalues --- 0.22013 0.22297 0.22821 0.22875 0.23787 Eigenvalues --- 0.23917 0.24151 0.24502 0.24597 0.25017 Eigenvalues --- 0.25203 0.25711 0.26119 0.27380 0.27971 Eigenvalues --- 0.29741 0.30268 0.31042 0.31567 0.32753 Eigenvalues --- 0.33340 0.33946 0.34361 0.34603 0.34986 Eigenvalues --- 0.35067 0.35220 0.35289 0.35352 0.35426 Eigenvalues --- 0.35442 0.35500 0.35570 0.35667 0.35937 Eigenvalues --- 0.36023 0.36364 0.37534 0.40039 0.41955 Eigenvalues --- 0.42500 0.44095 0.45757 0.46226 0.46565 Eigenvalues --- 0.46639 0.47828 0.48285 0.49046 0.50432 Eigenvalues --- 0.50665 0.51374 0.52014 0.52215 0.53791 Eigenvalues --- 0.55132 0.56397 0.57299 0.58628 0.61047 Eigenvalues --- 0.64464 0.68748 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.58668276D-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: 0.73748 0.26252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 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1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.01180 D91 0.00484 -0.00000 0.00001 -0.00000 0.00001 0.00484 D92 -3.13112 -0.00000 0.00001 -0.00000 0.00001 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00001 0.00000 -0.00001 3.13356 D100 -0.00532 0.00000 -0.00001 0.00000 -0.00001 -0.00533 D101 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.482279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646948 5.300924 7.296883 2 9 0 -1.111839 7.920948 3.842927 3 9 0 3.888567 9.620316 3.883644 4 8 0 3.115281 5.624534 4.903742 5 1 0 3.257215 5.387638 3.965605 6 7 0 5.256020 7.457432 0.950114 7 7 0 4.349312 6.053424 2.457849 8 7 0 4.951161 7.088675 3.081995 9 7 0 2.054273 7.542671 8.479324 10 7 0 -0.391053 9.413507 15.446486 11 6 0 4.555384 6.320504 1.180815 12 6 0 5.483269 7.914947 2.169693 13 6 0 4.939547 7.173711 4.534402 14 6 0 3.539842 6.927031 5.063269 15 6 0 2.419495 8.005377 4.927437 16 6 0 1.063626 7.509154 4.595383 17 6 0 0.117137 8.359864 4.155122 18 6 0 0.345544 9.791200 4.256684 19 6 0 1.633153 10.179891 4.202793 20 6 0 2.658718 9.344429 4.365332 21 6 0 3.075562 7.577827 6.296615 22 6 0 2.296295 6.917801 7.364833 23 6 0 1.009149 5.522545 8.872329 24 6 0 1.323804 6.764998 9.351210 25 6 0 0.953306 7.318346 10.667582 26 6 0 0.295930 6.536036 11.626661 27 6 0 -0.053051 7.070017 12.856722 28 6 0 0.257705 8.404740 13.144169 29 6 0 0.917439 9.195956 12.197611 30 6 0 1.260751 8.651248 10.969281 31 6 0 -0.101690 8.963468 14.419464 32 1 0 4.187250 5.673305 0.398017 33 1 0 6.011083 8.818748 2.437568 34 1 0 0.834578 6.458351 4.722759 35 1 0 -0.485954 10.427128 4.555394 36 1 0 3.702773 8.371867 6.689574 37 1 0 0.445199 4.733806 9.348260 38 1 0 0.056688 5.498967 11.418461 39 1 0 -0.561297 6.461138 13.595744 40 1 0 1.155818 10.228470 12.427039 41 1 0 1.771166 9.254599 10.228242 42 1 0 5.326041 8.148669 4.820252 43 1 0 5.584853 6.391795 4.943714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944090 5.281436 0.000000 4 O 2.826278 4.926194 4.195813 0.000000 5 H 3.701067 5.051865 4.280290 0.977940 0.000000 6 N 7.612977 7.009482 3.892762 4.855250 4.168028 7 N 5.593325 5.935508 3.868837 2.772936 1.977189 8 N 5.646164 6.166982 2.860237 2.972024 2.558075 9 N 2.567004 5.627037 5.366705 4.194017 5.144405 10 N 9.353224 11.721342 12.331148 11.738830 12.701500 11 C 6.848710 6.462637 4.317254 4.051969 3.211002 12 C 6.916542 6.804057 2.896375 4.281166 3.816792 13 C 4.688267 6.136430 2.741153 2.421634 2.518696 14 C 3.349075 4.910727 2.960897 1.379202 1.911668 15 C 3.677659 3.695079 2.419856 2.480543 2.911950 16 C 3.537605 2.338464 3.597758 2.802885 3.115972 17 C 4.644147 1.341825 3.985740 4.126902 4.327832 18 C 5.576652 2.406865 3.566703 5.044921 5.287146 19 C 5.777361 3.573136 2.345608 4.841416 5.065523 20 C 5.095842 4.064025 1.349320 3.786285 4.021713 21 C 2.868059 4.865454 3.264225 2.399380 3.203674 22 C 1.743720 5.002550 4.685893 2.898317 3.849612 23 C 1.714040 5.962031 7.068929 4.493982 5.398884 24 C 2.543265 6.132680 6.680204 4.928491 5.885571 25 C 3.989077 7.155688 7.741876 6.384746 7.345211 26 C 4.700821 8.030337 9.076020 7.346918 8.293359 27 C 6.077128 9.115570 10.127019 8.682029 9.635363 28 C 6.764201 9.413969 10.020884 9.154230 10.116620 29 C 6.302428 8.691627 8.839103 8.413447 9.367165 30 C 4.986013 7.546354 7.619105 7.027876 7.980508 31 C 8.197751 10.675692 11.285261 10.585195 11.547813 32 H 7.361125 6.708178 5.274249 4.631745 3.697872 33 H 7.418471 7.315538 2.690488 4.966960 4.657382 34 H 2.936954 2.588791 4.475375 2.435079 2.754792 35 H 6.192173 2.679604 4.498736 6.012915 6.305206 36 H 3.745121 5.611347 3.076750 3.328991 4.064991 37 H 2.444170 6.549117 8.099185 5.260843 6.108020 38 H 4.422166 8.038667 9.404376 7.198077 8.111771 39 H 6.774813 9.876821 11.140313 9.474599 10.415038 40 H 7.130247 9.173544 8.990404 9.035249 9.972231 41 H 4.923397 7.131801 6.698586 6.582880 7.508818 42 H 5.270586 6.515621 2.260378 3.356440 3.554399 43 H 4.715347 6.956703 3.797958 2.586324 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613866 6.142414 0.000000 10 N 15.679938 14.229051 13.668384 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412438 12 C 1.322246 2.198672 1.340954 7.190831 14.595429 13 C 3.609401 2.432179 1.454941 4.901362 12.349314 14 C 4.488278 2.864724 2.437909 3.775628 11.377420 15 C 4.915813 3.692314 3.264251 3.600471 10.978725 16 C 5.555792 4.181380 4.192860 4.008430 11.112564 17 C 6.123282 5.109961 5.112271 4.808225 11.351798 18 C 6.363384 5.765149 5.467655 5.079994 11.220379 19 C 5.578250 5.239283 4.671294 5.041923 11.450125 20 C 4.687265 4.162610 3.462756 4.531735 11.493382 21 C 5.775289 4.322310 3.753788 2.410081 9.955264 22 C 7.085181 5.388925 5.041846 1.300434 8.874881 23 C 9.194629 7.251488 7.177757 2.308169 7.766575 24 C 9.301624 7.561644 7.250210 1.377876 6.863506 25 C 10.628352 8.973996 8.577688 2.459862 5.388406 26 C 11.808476 10.036430 9.746174 3.743101 4.831444 27 C 13.042379 11.338025 10.981247 4.881170 3.508998 28 C 13.212703 11.681925 11.180694 5.072632 2.595989 29 C 12.179982 10.794269 10.188524 4.225092 3.509225 30 C 10.852239 9.419787 8.847036 2.838751 4.832686 31 C 14.573833 13.090455 12.553262 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564558 16.168067 33 H 2.153095 3.226285 2.128820 7.334000 14.511135 34 H 5.897471 4.200850 4.476122 4.095752 11.190774 35 H 7.401852 6.848999 6.548160 5.492729 10.938569 36 H 6.015827 4.868336 4.027367 2.570666 9.722547 37 H 10.054402 8.028776 8.069398 3.351700 7.732224 38 H 11.851368 9.951211 9.796923 4.099462 5.634632 39 H 13.955133 12.179204 11.887806 5.847107 3.488654 40 H 12.498405 11.270056 10.563750 4.858517 3.489130 41 H 10.072620 8.790527 8.116184 2.463647 5.650709 42 H 3.932007 3.305299 2.070184 4.945757 12.132676 43 H 4.146391 2.796530 2.086434 5.127382 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058651 3.622936 1.516485 0.000000 15 C 4.630118 4.123110 2.682686 1.560915 0.000000 16 C 5.026384 5.057853 3.890887 2.586393 1.481512 17 C 5.718699 5.738924 4.980607 3.820032 2.454177 18 C 6.263342 5.854236 5.294643 4.365499 2.817862 19 C 5.706720 4.907837 4.480996 3.867426 2.423211 20 C 4.783577 3.852576 3.153218 2.665954 1.471818 21 C 5.471941 4.789800 2.596757 1.469773 1.577298 22 C 6.610773 6.175805 3.881186 2.616045 2.671872 23 C 8.507168 8.406347 6.082104 4.783924 4.869878 24 C 8.797502 8.378408 6.036744 4.829443 4.723225 25 C 10.196538 9.648347 7.316210 6.184789 5.964142 26 C 11.282955 10.874011 8.501173 7.331709 7.179700 27 C 12.574826 12.065543 9.705555 8.582962 8.358346 28 C 12.881612 12.164931 9.877407 8.846299 8.505734 29 C 11.952935 11.092652 8.887722 7.932456 7.518583 30 C 10.587778 9.787979 7.558064 6.561110 6.185767 31 C 14.280596 13.503631 11.239740 10.244327 9.867771 32 H 1.080353 3.137429 4.463951 4.873966 5.392510 33 H 3.152730 1.080371 2.872464 4.071847 4.445281 34 H 5.138946 5.500013 4.171089 2.766596 2.224218 35 H 7.325792 6.901757 6.326233 5.358698 3.800648 36 H 5.939820 4.879372 2.758615 2.181506 2.210485 37 H 9.279999 9.329181 7.023214 5.722604 5.843347 38 H 11.212608 10.992017 8.604496 7.386487 7.348357 39 H 13.428725 13.007881 10.624263 9.478372 9.295663 40 H 12.381712 11.370680 9.270484 8.414760 7.923576 41 H 9.910434 8.972992 6.840215 5.934874 5.484470 42 H 4.145069 2.665484 1.087028 2.177605 2.912049 43 H 3.901833 3.166307 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758862 2.369193 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635676 3.734949 4.063661 3.638045 2.650377 22 C 3.088531 4.138903 4.660734 4.591240 3.875162 23 C 4.716127 5.576568 6.321865 6.624562 6.135218 24 C 4.820722 5.567672 6.005755 6.185740 5.770134 25 C 6.076198 6.648013 6.898116 7.102403 6.836066 26 C 7.139691 7.692997 8.056992 8.377329 8.136138 27 C 8.348026 8.798324 9.029085 9.349068 9.199475 28 C 8.633269 8.990258 8.995409 9.219068 9.149637 29 C 7.788489 8.125341 7.983716 8.086871 8.024880 30 C 6.478412 6.915600 6.869939 6.946998 6.785791 31 C 9.999279 10.284403 10.206237 10.434066 10.433147 32 H 5.544840 6.156237 6.826791 6.427212 5.617219 33 H 5.554146 6.156230 6.029360 4.912740 3.902688 34 H 1.082994 2.110139 3.400627 3.841607 3.432883 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390942 4.382288 3.706259 2.727275 37 H 5.538488 6.342287 7.177139 7.585967 7.140524 38 H 7.183953 7.806694 8.354505 8.744264 8.444215 39 H 9.205717 9.653537 9.956391 10.337904 10.192270 40 H 8.290840 8.543721 8.222072 8.238230 8.248113 41 H 5.939384 6.357605 6.162779 6.097642 5.930390 42 H 4.315985 5.255442 5.274549 4.259641 2.958278 43 H 4.670259 5.864391 6.283178 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100907 4.723387 3.020296 2.507314 1.401422 27 C 7.285678 5.975236 4.404353 3.778542 2.422139 28 C 7.450712 6.306153 5.207719 4.267535 2.792418 29 C 6.488266 5.517879 4.955791 3.765194 2.422333 30 C 5.126362 4.131494 3.774824 2.485974 1.400776 31 C 8.831513 7.726766 6.621528 5.705480 4.230374 32 H 6.297342 7.325367 9.051907 9.463128 10.891672 33 H 5.004939 6.456872 8.791499 8.601565 9.775758 34 H 2.958420 3.054221 4.257363 4.664326 6.007879 35 H 4.882085 5.286703 6.702701 6.299704 7.006771 36 H 1.085501 2.132712 4.487613 3.914821 4.949143 37 H 4.931511 3.482869 1.080120 2.213075 2.945952 38 H 6.298299 4.843638 2.718552 2.735314 2.162841 39 H 8.231101 6.870126 5.065363 4.654246 3.406312 40 H 6.949348 6.155254 5.899425 4.635146 3.406689 41 H 4.468859 3.733028 4.043191 2.677205 2.147321 42 H 2.751393 4.143583 6.476991 6.201776 7.348572 43 H 3.087645 4.117415 6.093166 6.141810 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722565 32 H 11.915080 13.234436 13.614935 12.740925 11.365922 33 H 11.059529 12.181567 12.161582 11.015714 9.766466 34 H 6.925318 8.205082 8.662641 7.960827 6.633963 35 H 8.108930 8.964912 8.854950 7.866942 6.880601 36 H 6.273092 7.337216 7.316513 6.227012 4.935323 37 H 2.908853 4.244460 5.283923 5.315318 4.317313 38 H 1.084479 2.132800 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615672 9.730517 9.748908 8.657830 7.388486 43 H 8.523807 9.739694 9.983882 9.070121 7.753092 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451870 4.168926 0.000000 34 H 10.058743 5.528119 6.131050 0.000000 35 H 9.979471 7.856301 7.020226 4.186049 0.000000 36 H 8.635689 6.862992 4.858761 3.969439 5.130717 37 H 6.626179 9.746407 9.768495 4.951861 7.500168 38 H 4.586270 11.770392 11.275292 6.808667 8.466576 39 H 2.674211 14.048110 13.162804 8.982112 9.872319 40 H 2.674195 13.215010 11.196002 8.583293 8.043486 41 H 4.599858 10.737618 8.880398 6.245521 6.216961 42 H 11.057533 5.194270 2.568166 4.799991 6.248264 43 H 11.346370 4.809666 3.514619 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626451 2.241015 0.000000 39 H 8.338367 4.694447 2.459317 0.000000 40 H 6.546179 6.338391 4.959185 4.301993 0.000000 41 H 4.127043 4.792716 4.296606 4.958213 2.482295 42 H 2.485796 7.482430 8.850049 10.701297 8.920737 43 H 3.242058 6.968859 8.560379 10.613085 9.504556 41 42 43 41 H 0.000000 42 H 6.565559 0.000000 43 H 7.118011 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637786 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052629742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000081 0.000057 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2387 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3213 1106. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000000039 -0.000001096 2 9 -0.000000005 0.000001307 -0.000000132 3 9 0.000000083 0.000001098 0.000001116 4 8 -0.000000051 0.000000831 -0.000000477 5 1 0.000000116 0.000001264 -0.000001091 6 7 0.000000235 0.000002265 0.000000063 7 7 0.000000280 0.000002091 -0.000000438 8 7 0.000000094 0.000001498 -0.000000360 9 7 -0.000000150 -0.000000666 0.000000116 10 7 -0.000000547 -0.000003753 0.000000606 11 6 0.000000419 0.000002526 -0.000000644 12 6 0.000000430 0.000002072 0.000000881 13 6 0.000000086 0.000000926 0.000000181 14 6 0.000000688 0.000000802 -0.000000405 15 6 -0.000000099 0.000000807 0.000000271 16 6 0.000000204 0.000000898 -0.000000158 17 6 0.000000519 0.000001822 0.000000302 18 6 -0.000000059 0.000000725 0.000000810 19 6 0.000000315 0.000001316 0.000001107 20 6 0.000000669 0.000001300 0.000000704 21 6 -0.000000375 0.000000143 0.000000233 22 6 0.000000045 -0.000000316 -0.000000390 23 6 -0.000000325 -0.000000775 -0.000000793 24 6 -0.000000056 -0.000001053 -0.000000541 25 6 -0.000000229 -0.000001576 -0.000000193 26 6 -0.000000381 -0.000002031 -0.000000518 27 6 -0.000000396 -0.000002576 -0.000000456 28 6 -0.000000427 -0.000002784 0.000000190 29 6 -0.000000343 -0.000002301 0.000000700 30 6 -0.000000221 -0.000001798 0.000000368 31 6 -0.000000380 -0.000003074 0.000000478 32 1 0.000000392 0.000002816 -0.000000731 33 1 0.000000330 0.000001891 0.000000727 34 1 0.000000086 0.000001020 -0.000000590 35 1 0.000000307 0.000001224 0.000001067 36 1 0.000000038 0.000000131 0.000000339 37 1 -0.000000229 -0.000001088 -0.000001433 38 1 -0.000000390 -0.000001927 -0.000001084 39 1 -0.000000511 -0.000002885 -0.000000697 40 1 -0.000000258 -0.000002396 0.000001082 41 1 -0.000000153 -0.000001429 0.000000741 42 1 0.000000143 0.000000875 0.000000421 43 1 0.000000142 0.000000820 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003753 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 0.000000279 RMS 0.000000074 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 33 DE= -2.27D-12 DEPred=-4.48D-11 R= 5.07D-02 Trust test= 5.07D-02 RLast= 2.06D-04 DXMaxT set to 1.65D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00169 0.00289 0.00626 0.00827 Eigenvalues --- 0.01200 0.01483 0.01518 0.01689 0.01795 Eigenvalues --- 0.01810 0.01873 0.01910 0.02005 0.02075 Eigenvalues --- 0.02097 0.02145 0.02152 0.02170 0.02181 Eigenvalues --- 0.02188 0.02205 0.02213 0.02235 0.02351 Eigenvalues --- 0.02443 0.02482 0.02520 0.02562 0.02651 Eigenvalues --- 0.03217 0.03277 0.04455 0.05024 0.05781 Eigenvalues --- 0.05851 0.05937 0.06546 0.06697 0.07123 Eigenvalues --- 0.08038 0.08690 0.09203 0.10152 0.12375 Eigenvalues --- 0.12882 0.15312 0.15707 0.15837 0.15987 Eigenvalues --- 0.15993 0.16000 0.16005 0.16031 0.16080 Eigenvalues --- 0.16371 0.16919 0.18027 0.19831 0.21058 Eigenvalues --- 0.21991 0.22403 0.22812 0.22870 0.23725 Eigenvalues --- 0.23879 0.24144 0.24514 0.24630 0.25012 Eigenvalues --- 0.25191 0.25802 0.26136 0.27591 0.27913 Eigenvalues --- 0.29832 0.30341 0.30980 0.31765 0.32700 Eigenvalues --- 0.33339 0.33858 0.34329 0.34593 0.34988 Eigenvalues --- 0.35066 0.35228 0.35295 0.35374 0.35427 Eigenvalues --- 0.35445 0.35528 0.35593 0.35667 0.35937 Eigenvalues --- 0.36027 0.36277 0.37784 0.40018 0.41958 Eigenvalues --- 0.42503 0.43831 0.45758 0.46291 0.46592 Eigenvalues --- 0.46860 0.47924 0.48275 0.49250 0.50392 Eigenvalues --- 0.50548 0.50875 0.52021 0.52403 0.53907 Eigenvalues --- 0.55147 0.56772 0.58175 0.59351 0.61667 Eigenvalues --- 0.64689 0.69698 1.29789 Eigenvalue 1 is 7.70D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50251 0.49933 0.47813 0.47495 0.06226 D83 D90 D4 D99 D24 1 0.06219 0.05910 -0.04937 -0.04819 -0.04375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.56331380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39937 0.60063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 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0.00000 2.11658 A59 2.08746 0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 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3.06654 D55 -2.48426 0.00000 -0.00001 0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 0.00000 -0.00000 1.22942 D58 -2.04937 -0.00000 0.00000 -0.00001 -0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 -0.00000 -0.00000 -2.55851 D61 2.32193 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50801 0.00000 -0.00001 0.00001 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00001 -0.00000 -2.43534 D71 -0.27035 -0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 0.00001 -0.00001 0.00000 2.65605 D73 2.74673 -0.00000 0.00000 -0.00000 0.00000 2.74673 D74 -0.25210 0.00000 -0.00000 0.00000 0.00000 -0.25210 D75 -0.11269 -0.00000 0.00000 -0.00000 0.00000 -0.11269 D76 3.01565 -0.00000 0.00001 -0.00000 0.00000 3.01565 D77 1.20687 -0.00000 0.00000 -0.00000 0.00000 1.20687 D78 -1.94797 -0.00000 0.00001 -0.00000 0.00000 -1.94797 D79 -2.73000 -0.00000 0.00000 -0.00000 0.00000 -2.73000 D80 0.39835 -0.00000 0.00000 -0.00000 0.00000 0.39835 D81 0.00815 0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D83 -3.13246 -0.00000 -0.00001 0.00000 -0.00001 -3.13247 D84 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06000 -0.00000 -0.00006 -0.00000 -0.00006 -3.06006 D86 0.08291 -0.00000 -0.00006 -0.00000 -0.00006 0.08285 D87 0.08779 -0.00000 -0.00006 -0.00000 -0.00006 0.08773 D88 -3.05248 -0.00000 -0.00006 -0.00000 -0.00006 -3.05254 D89 -3.13544 0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01180 -0.00000 -0.00001 0.00000 -0.00001 0.01179 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00001 -0.00000 -0.00001 -3.13111 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00001 -0.00000 0.00001 3.13357 D100 -0.00533 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.404907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646965 5.300920 7.296890 2 9 0 -1.111844 7.920915 3.842928 3 9 0 3.888549 9.620320 3.883637 4 8 0 3.115292 5.624536 4.903746 5 1 0 3.257228 5.387638 3.965609 6 7 0 5.256020 7.457439 0.950113 7 7 0 4.349318 6.053431 2.457851 8 7 0 4.951161 7.088686 3.081994 9 7 0 2.054272 7.542673 8.479324 10 7 0 -0.391046 9.413511 15.446487 11 6 0 4.555389 6.320508 1.180817 12 6 0 5.483266 7.914958 2.169692 13 6 0 4.939547 7.173726 4.534402 14 6 0 3.539844 6.927035 5.063269 15 6 0 2.419490 8.005374 4.927436 16 6 0 1.063624 7.509140 4.595384 17 6 0 0.117129 8.359841 4.155121 18 6 0 0.345525 9.791179 4.256677 19 6 0 1.633131 10.179880 4.202785 20 6 0 2.658702 9.344426 4.365326 21 6 0 3.075560 7.577831 6.296614 22 6 0 2.296300 6.917802 7.364834 23 6 0 1.009165 5.522540 8.872335 24 6 0 1.323809 6.764998 9.351212 25 6 0 0.953308 7.318346 10.667583 26 6 0 0.295875 6.536056 11.626638 27 6 0 -0.053105 7.070038 12.856700 28 6 0 0.257708 8.404742 13.144170 29 6 0 0.917498 9.195940 12.197635 30 6 0 1.260808 8.651231 10.969304 31 6 0 -0.101685 8.963471 14.419466 32 1 0 4.187260 5.673305 0.398019 33 1 0 6.011074 8.818763 2.437564 34 1 0 0.834584 6.458335 4.722764 35 1 0 -0.485977 10.427102 4.555386 36 1 0 3.702766 8.371877 6.689572 37 1 0 0.445226 4.733795 9.348269 38 1 0 0.056583 5.499003 11.418419 39 1 0 -0.561395 6.461174 13.595703 40 1 0 1.155920 10.228440 12.427080 41 1 0 1.771264 9.254567 10.228282 42 1 0 5.326033 8.148687 4.820249 43 1 0 5.584860 6.391816 4.943715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944090 5.281436 0.000000 4 O 2.826278 4.926193 4.195812 0.000000 5 H 3.701067 5.051865 4.280290 0.977940 0.000000 6 N 7.612978 7.009485 3.892762 4.855251 4.168029 7 N 5.593324 5.935506 3.868834 2.772935 1.977188 8 N 5.646163 6.166981 2.860235 2.972024 2.558075 9 N 2.567004 5.627036 5.366706 4.194017 5.144405 10 N 9.353226 11.721347 12.331148 11.738830 12.701500 11 C 6.848711 6.462637 4.317253 4.051970 3.211002 12 C 6.916543 6.804060 2.896375 4.281167 3.816793 13 C 4.688266 6.136429 2.741152 2.421634 2.518696 14 C 3.349075 4.910726 2.960897 1.379202 1.911668 15 C 3.677660 3.695080 2.419856 2.480543 2.911951 16 C 3.537606 2.338464 3.597758 2.802885 3.115973 17 C 4.644148 1.341825 3.985740 4.126902 4.327832 18 C 5.576654 2.406866 3.566703 5.044921 5.287146 19 C 5.777364 3.573137 2.345607 4.841416 5.065523 20 C 5.095843 4.064025 1.349320 3.786285 4.021713 21 C 2.868059 4.865453 3.264226 2.399380 3.203675 22 C 1.743720 5.002550 4.685893 2.898317 3.849612 23 C 1.714040 5.962031 7.068929 4.493982 5.398884 24 C 2.543265 6.132679 6.680205 4.928491 5.885571 25 C 3.989078 7.155687 7.741876 6.384746 7.345211 26 C 4.700822 8.030296 9.076015 7.346922 8.293361 27 C 6.077129 9.115537 10.127015 8.682033 9.635365 28 C 6.764203 9.413972 10.020883 9.154230 10.116621 29 C 6.302429 8.691665 8.839106 8.413445 9.367163 30 C 4.986014 7.546396 7.619110 7.027873 7.980506 31 C 8.197753 10.675697 11.285260 10.585195 11.547813 32 H 7.361126 6.708178 5.274247 4.631745 3.697872 33 H 7.418472 7.315542 2.690490 4.966961 4.657382 34 H 2.936954 2.588790 4.475375 2.435078 2.754792 35 H 6.192176 2.679605 4.498736 6.012915 6.305206 36 H 3.745121 5.611348 3.076751 3.328991 4.064991 37 H 2.444169 6.549121 8.099185 5.260842 6.108019 38 H 4.422167 8.038592 9.404369 7.198085 8.111776 39 H 6.774814 9.876764 11.140307 9.474604 10.415041 40 H 7.130248 9.173609 8.990411 9.035244 9.972229 41 H 4.923397 7.131879 6.698596 6.582874 7.508815 42 H 5.270585 6.515620 2.260377 3.356440 3.554399 43 H 4.715347 6.956703 3.797957 2.586325 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613865 6.142413 0.000000 10 N 15.679937 14.229050 13.668382 7.617150 0.000000 11 C 1.355257 1.320838 2.088351 7.811369 15.412438 12 C 1.322246 2.198672 1.340954 7.190832 14.595427 13 C 3.609401 2.432179 1.454941 4.901362 12.349310 14 C 4.488279 2.864723 2.437908 3.775628 11.377419 15 C 4.915815 3.692312 3.264250 3.600470 10.978725 16 C 5.555795 4.181378 4.192860 4.008428 11.112566 17 C 6.123284 5.109959 5.112270 4.808224 11.351802 18 C 6.363385 5.765145 5.467653 5.079994 11.220384 19 C 5.578251 5.239280 4.671292 5.041925 11.450129 20 C 4.687266 4.162607 3.462755 4.531736 11.493383 21 C 5.775290 4.322309 3.753787 2.410081 9.955263 22 C 7.085182 5.388924 5.041846 1.300434 8.874880 23 C 9.194630 7.251487 7.177757 2.308169 7.766577 24 C 9.301625 7.561644 7.250210 1.377876 6.863507 25 C 10.628353 8.973995 8.577687 2.459861 5.388407 26 C 11.808479 10.036433 9.746180 3.743103 4.831444 27 C 13.042381 11.338027 10.981251 4.881172 3.508998 28 C 13.212703 11.681924 11.180692 5.072631 2.595989 29 C 12.179980 10.794264 10.188516 4.225090 3.509226 30 C 10.852237 9.419782 8.847028 2.838748 4.832686 31 C 14.573832 13.090454 12.553259 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564558 16.168067 33 H 2.153095 3.226285 2.128820 7.334000 14.511132 34 H 5.897474 4.200849 4.476123 4.095750 11.190776 35 H 7.401853 6.848995 6.548158 5.492731 10.938577 36 H 6.015827 4.868334 4.027366 2.570667 9.722544 37 H 10.054402 8.028775 8.069396 3.351700 7.732229 38 H 11.851374 9.951218 9.796937 4.099467 5.634632 39 H 13.955136 12.179208 11.887814 5.847109 3.488654 40 H 12.498401 11.270050 10.563737 4.858514 3.489131 41 H 10.072617 8.790519 8.116170 2.463641 5.650709 42 H 3.932007 3.305298 2.070184 4.945756 12.132671 43 H 4.146389 2.796531 2.086434 5.127383 12.455935 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058651 3.622937 1.516485 0.000000 15 C 4.630118 4.123112 2.682686 1.560916 0.000000 16 C 5.026384 5.057856 3.890887 2.586393 1.481512 17 C 5.718699 5.738926 4.980607 3.820032 2.454177 18 C 6.263340 5.854237 5.294642 4.365499 2.817862 19 C 5.706718 4.907838 4.480996 3.867426 2.423212 20 C 4.783576 3.852577 3.153217 2.665954 1.471818 21 C 5.471941 4.789801 2.596756 1.469773 1.577298 22 C 6.610773 6.175806 3.881186 2.616044 2.671872 23 C 8.507168 8.406347 6.082104 4.783923 4.869878 24 C 8.797502 8.378408 6.036745 4.829443 4.723224 25 C 10.196538 9.648348 7.316210 6.184789 5.964141 26 C 11.282956 10.874017 8.501184 7.331713 7.179690 27 C 12.574826 12.065547 9.705564 8.582965 8.358337 28 C 12.881611 12.164930 9.877405 8.846298 8.505734 29 C 11.952934 11.092646 8.887709 7.932452 7.518591 30 C 10.587777 9.787974 7.558050 6.561105 6.185778 31 C 14.280596 13.503630 11.239737 10.244326 9.867771 32 H 1.080353 3.137429 4.463951 4.873966 5.392511 33 H 3.152731 1.080371 2.872464 4.071848 4.445284 34 H 5.138947 5.500016 4.171089 2.766596 2.224218 35 H 7.325791 6.901758 6.326232 5.358699 3.800648 36 H 5.939820 4.879372 2.758614 2.181506 2.210485 37 H 9.279998 9.329181 7.023212 5.722603 5.843348 38 H 11.212610 10.992029 8.604518 7.386495 7.348339 39 H 13.428726 13.007888 10.624278 9.478376 9.295649 40 H 12.381711 11.370670 9.270463 8.414753 7.923591 41 H 9.910433 8.972981 6.840189 5.934866 5.484492 42 H 4.145069 2.665484 1.087028 2.177605 2.912047 43 H 3.901832 3.166306 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635676 3.734949 4.063661 3.638046 2.650377 22 C 3.088531 4.138903 4.660736 4.591242 3.875163 23 C 4.716127 5.576568 6.321866 6.624564 6.135219 24 C 4.820720 5.567672 6.005756 6.185742 5.770134 25 C 6.076197 6.648012 6.898117 7.102404 6.836066 26 C 7.139668 7.692965 8.056961 8.377309 8.136126 27 C 8.348007 8.798298 9.029059 9.349051 9.199465 28 C 8.633270 8.990260 8.995413 9.219071 9.149638 29 C 7.788508 8.125373 7.983750 8.086896 8.024892 30 C 6.478435 6.915635 6.869977 6.947026 6.785805 31 C 9.999280 10.284407 10.206242 10.434069 10.433148 32 H 5.544841 6.156237 6.826789 6.427210 5.617218 33 H 5.554149 6.156233 6.029363 4.912742 3.902690 34 H 1.082994 2.110139 3.400627 3.841607 3.432883 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390943 4.382290 3.706261 2.727277 37 H 5.538490 6.342290 7.177143 7.585972 7.140526 38 H 7.183912 7.806636 8.354449 8.744226 8.444195 39 H 9.205687 9.653493 9.956347 10.337874 10.192253 40 H 8.290873 8.543773 8.222130 8.238271 8.248133 41 H 5.939428 6.357671 6.162852 6.097696 5.930419 42 H 4.315984 5.255441 5.274548 4.259640 2.958276 43 H 4.670259 5.864391 6.283178 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488263 5.517877 4.955794 3.765195 2.422334 30 C 5.126358 4.131492 3.774827 2.485974 1.400776 31 C 8.831512 7.726766 6.621530 5.705481 4.230375 32 H 6.297341 7.325368 9.051908 9.463129 10.891672 33 H 5.004940 6.456872 8.791500 8.601566 9.775759 34 H 2.958419 3.054219 4.257361 4.664323 6.007876 35 H 4.882086 5.286705 6.702703 6.299705 7.006772 36 H 1.085501 2.132712 4.487612 3.914822 4.949143 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298305 4.843643 2.718550 2.735315 2.162842 39 H 8.231104 6.870128 5.065363 4.654246 3.406312 40 H 6.949342 6.155252 5.899428 4.635146 3.406689 41 H 4.468853 3.733024 4.043194 2.677205 2.147321 42 H 2.751392 4.143582 6.476990 6.201775 7.348571 43 H 3.087645 4.117415 6.093167 6.141812 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722565 32 H 11.915078 13.234435 13.614936 12.740927 11.365924 33 H 11.059537 12.181572 12.161581 11.015706 9.766458 34 H 6.925296 8.205064 8.662641 7.960844 6.633982 35 H 8.108893 8.964880 8.854955 7.866986 6.880649 36 H 6.273099 7.337221 7.316512 6.227003 4.935313 37 H 2.908852 4.244461 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615683 9.730526 9.748904 8.657814 7.388469 43 H 8.523827 9.739710 9.983881 9.070101 7.753071 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058743 5.528121 6.131053 0.000000 35 H 9.979478 7.856298 7.020228 4.186049 0.000000 36 H 8.635687 6.862991 4.858762 3.969438 5.130719 37 H 6.626184 9.746407 9.768494 4.951861 7.500175 38 H 4.586270 11.770390 11.275307 6.808627 8.466509 39 H 2.674212 14.048107 13.162814 8.982083 9.872265 40 H 2.674195 13.215013 11.195988 8.583322 8.043560 41 H 4.599858 10.737622 8.880383 6.245559 6.217052 42 H 11.057529 5.194269 2.568166 4.799990 6.248263 43 H 11.346367 4.809666 3.514616 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626467 2.241007 0.000000 39 H 8.338376 4.694447 2.459316 0.000000 40 H 6.546163 6.338399 4.959185 4.301993 0.000000 41 H 4.127022 4.792723 4.296606 4.958213 2.482295 42 H 2.485795 7.482428 8.850072 10.701313 8.920711 43 H 3.242057 6.968857 8.560418 10.613113 9.504522 41 42 43 41 H 0.000000 42 H 6.565529 0.000000 43 H 7.117971 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051968726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000044 -0.000033 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2468 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1869 5. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000036 -0.000000008 -0.000001122 2 9 0.000000021 0.000001334 -0.000000124 3 9 0.000000055 0.000001094 0.000001139 4 8 -0.000000079 0.000000726 -0.000000437 5 1 0.000000112 0.000001273 -0.000001145 6 7 0.000000206 0.000002232 0.000000148 7 7 0.000000253 0.000002043 -0.000000416 8 7 0.000000209 0.000001464 -0.000000263 9 7 -0.000000159 -0.000000675 0.000000179 10 7 -0.000000554 -0.000003743 0.000000630 11 6 0.000000497 0.000002635 -0.000000762 12 6 0.000000359 0.000002109 0.000000729 13 6 0.000000098 0.000000881 0.000000160 14 6 0.000000661 0.000001129 -0.000000336 15 6 -0.000000155 0.000000677 0.000000254 16 6 0.000000263 0.000000845 -0.000000145 17 6 0.000000441 0.000001772 0.000000255 18 6 -0.000000019 0.000000931 0.000000765 19 6 0.000000311 0.000001057 0.000001207 20 6 0.000000721 0.000001455 0.000000619 21 6 -0.000000298 0.000000125 0.000000302 22 6 0.000000041 -0.000000364 -0.000000460 23 6 -0.000000326 -0.000000770 -0.000000763 24 6 -0.000000059 -0.000001050 -0.000000554 25 6 -0.000000231 -0.000001604 -0.000000221 26 6 -0.000000392 -0.000002013 -0.000000446 27 6 -0.000000372 -0.000002635 -0.000000507 28 6 -0.000000435 -0.000002695 0.000000277 29 6 -0.000000350 -0.000002353 0.000000648 30 6 -0.000000235 -0.000001717 0.000000405 31 6 -0.000000362 -0.000003128 0.000000372 32 1 0.000000384 0.000002802 -0.000000706 33 1 0.000000345 0.000001851 0.000000720 34 1 0.000000081 0.000001016 -0.000000582 35 1 0.000000283 0.000001202 0.000001083 36 1 0.000000027 0.000000123 0.000000321 37 1 -0.000000236 -0.000001070 -0.000001427 38 1 -0.000000366 -0.000001937 -0.000001080 39 1 -0.000000486 -0.000002885 -0.000000679 40 1 -0.000000285 -0.000002382 0.000001077 41 1 -0.000000185 -0.000001438 0.000000738 42 1 0.000000155 0.000000872 0.000000419 43 1 0.000000101 0.000000819 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 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 0.000000282 RMS 0.000000074 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 34 DE= -3.41D-11 DEPred=-2.40D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.23D-04 DXMaxT set to 1.65D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00153 0.00248 0.00569 0.00804 Eigenvalues --- 0.01090 0.01486 0.01500 0.01674 0.01794 Eigenvalues --- 0.01801 0.01870 0.01910 0.02002 0.02074 Eigenvalues --- 0.02097 0.02144 0.02147 0.02171 0.02182 Eigenvalues --- 0.02188 0.02205 0.02213 0.02235 0.02341 Eigenvalues --- 0.02439 0.02484 0.02521 0.02554 0.02653 Eigenvalues --- 0.03198 0.03270 0.04437 0.05002 0.05763 Eigenvalues --- 0.05818 0.05946 0.06557 0.06719 0.07139 Eigenvalues --- 0.07845 0.08707 0.09128 0.09610 0.12247 Eigenvalues --- 0.12882 0.15025 0.15688 0.15854 0.15985 Eigenvalues --- 0.15996 0.16001 0.16006 0.16034 0.16065 Eigenvalues --- 0.16318 0.16876 0.18029 0.19608 0.21101 Eigenvalues --- 0.22002 0.22372 0.22815 0.22884 0.23777 Eigenvalues --- 0.23879 0.24105 0.24518 0.24645 0.25005 Eigenvalues --- 0.25139 0.25794 0.26128 0.27563 0.27850 Eigenvalues --- 0.29561 0.30313 0.30818 0.31816 0.32715 Eigenvalues --- 0.33347 0.33682 0.34319 0.34619 0.34986 Eigenvalues --- 0.35072 0.35206 0.35287 0.35352 0.35428 Eigenvalues --- 0.35444 0.35528 0.35571 0.35670 0.35936 Eigenvalues --- 0.36027 0.36386 0.37755 0.39977 0.41956 Eigenvalues --- 0.42504 0.43740 0.45760 0.46211 0.46570 Eigenvalues --- 0.46652 0.47784 0.47960 0.49111 0.50204 Eigenvalues --- 0.50320 0.51082 0.52040 0.52386 0.53885 Eigenvalues --- 0.55078 0.56800 0.58042 0.58998 0.61640 Eigenvalues --- 0.64631 0.68481 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.80204111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68011 0.31989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 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D55 -2.48426 0.00000 0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 -0.00000 0.00000 -0.00000 -0.00000 1.22942 D58 -2.04937 -0.00000 0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74673 -0.00000 -0.00000 0.00000 0.00000 2.74673 D74 -0.25210 0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11269 -0.00000 -0.00000 -0.00001 -0.00001 -0.11270 D76 3.01565 -0.00000 -0.00000 -0.00001 -0.00001 3.01565 D77 1.20687 -0.00000 -0.00000 -0.00000 -0.00000 1.20686 D78 -1.94797 -0.00000 -0.00000 -0.00000 -0.00001 -1.94797 D79 -2.73000 -0.00000 -0.00000 -0.00000 -0.00000 -2.73000 D80 0.39835 -0.00000 -0.00000 -0.00000 -0.00001 0.39834 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13247 0.00000 0.00000 -0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 0.00000 -0.00000 0.00000 0.00317 D85 -3.06006 0.00000 0.00002 -0.00000 0.00002 -3.06004 D86 0.08285 0.00000 0.00002 -0.00000 0.00002 0.08287 D87 0.08773 0.00000 0.00002 -0.00000 0.00002 0.08775 D88 -3.05254 0.00000 0.00002 -0.00000 0.00002 -3.05252 D89 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13111 -0.00000 0.00000 -0.00000 0.00000 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D104 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.775982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646953 5.300925 7.296887 2 9 0 -1.111841 7.920919 3.842912 3 9 0 3.888555 9.620318 3.883642 4 8 0 3.115288 5.624536 4.903747 5 1 0 3.257223 5.387638 3.965611 6 7 0 5.256025 7.457438 0.950118 7 7 0 4.349314 6.053432 2.457853 8 7 0 4.951161 7.088684 3.081998 9 7 0 2.054270 7.542674 8.479325 10 7 0 -0.391039 9.413505 15.446493 11 6 0 4.555389 6.320510 1.180819 12 6 0 5.483271 7.914955 2.169697 13 6 0 4.939546 7.173722 4.534405 14 6 0 3.539841 6.927035 5.063271 15 6 0 2.419489 8.005375 4.927435 16 6 0 1.063624 7.509143 4.595378 17 6 0 0.117132 8.359844 4.155109 18 6 0 0.345529 9.791182 4.256663 19 6 0 1.633136 10.179881 4.202777 20 6 0 2.658705 9.344426 4.365324 21 6 0 3.075555 7.577832 6.296614 22 6 0 2.296293 6.917804 7.364834 23 6 0 1.009154 5.522544 8.872333 24 6 0 1.323805 6.764999 9.351213 25 6 0 0.953308 7.318347 10.667585 26 6 0 0.295892 6.536050 11.626647 27 6 0 -0.053086 7.070030 12.856709 28 6 0 0.257713 8.404740 13.144174 29 6 0 0.917485 9.195943 12.197632 30 6 0 1.260794 8.651236 10.969301 31 6 0 -0.101679 8.963467 14.419471 32 1 0 4.187257 5.673310 0.398020 33 1 0 6.011083 8.818757 2.437571 34 1 0 0.834581 6.458339 4.722760 35 1 0 -0.485973 10.427108 4.555367 36 1 0 3.702762 8.371877 6.689572 37 1 0 0.445212 4.733801 9.348265 38 1 0 0.056613 5.498993 11.418433 39 1 0 -0.561362 6.461162 13.595719 40 1 0 1.155896 10.228447 12.427073 41 1 0 1.771237 9.254577 10.228274 42 1 0 5.326033 8.148683 4.820254 43 1 0 5.584856 6.391811 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944088 5.281437 0.000000 4 O 2.826278 4.926192 4.195812 0.000000 5 H 3.701066 5.051860 4.280289 0.977940 0.000000 6 N 7.612978 7.009478 3.892761 4.855253 4.168031 7 N 5.593324 5.935496 3.868830 2.772936 1.977189 8 N 5.646164 6.166977 2.860233 2.972025 2.558076 9 N 2.567004 5.627047 5.366704 4.194016 5.144404 10 N 9.353225 11.721368 12.331149 11.738829 12.701499 11 C 6.848711 6.462626 4.317250 4.051971 3.211004 12 C 6.916543 6.804056 2.896375 4.281168 3.816795 13 C 4.688267 6.136428 2.741150 2.421634 2.518697 14 C 3.349075 4.910726 2.960895 1.379202 1.911667 15 C 3.677658 3.695079 2.419855 2.480543 2.911950 16 C 3.537605 2.338464 3.597759 2.802884 3.115969 17 C 4.644148 1.341826 3.985740 4.126901 4.327827 18 C 5.576654 2.406865 3.566703 5.044921 5.287142 19 C 5.777363 3.573137 2.345607 4.841416 5.065520 20 C 5.095842 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865455 3.264223 2.399380 3.203674 22 C 1.743720 5.002555 4.685891 2.898317 3.849612 23 C 1.714040 5.962038 7.068928 4.493982 5.398883 24 C 2.543265 6.132691 6.680203 4.928490 5.885570 25 C 3.989078 7.155704 7.741875 6.384745 7.345210 26 C 4.700822 8.030324 9.076016 7.346920 8.293359 27 C 6.077129 9.115565 10.127016 8.682030 9.635363 28 C 6.764202 9.413992 10.020884 9.154229 10.116620 29 C 6.302429 8.691675 8.839106 8.413445 9.367163 30 C 4.986014 7.546402 7.619109 7.027873 7.980506 31 C 8.197752 10.675717 11.285261 10.585194 11.547812 32 H 7.361126 6.708164 5.274244 4.631747 3.697874 33 H 7.418473 7.315542 2.690492 4.966962 4.657384 34 H 2.936951 2.588790 4.475376 2.435078 2.754790 35 H 6.192177 2.679605 4.498735 6.012915 6.305202 36 H 3.745121 5.611349 3.076746 3.328991 4.064991 37 H 2.444169 6.549126 8.099183 5.260841 6.108018 38 H 4.422166 8.038628 9.404370 7.198081 8.111773 39 H 6.774813 9.876799 11.140308 9.474601 10.415039 40 H 7.130248 9.173611 8.990410 9.035245 9.972229 41 H 4.923398 7.131874 6.698594 6.582876 7.508816 42 H 5.270586 6.515620 2.260375 3.356440 3.554400 43 H 4.715349 6.956702 3.797955 2.586325 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613864 6.142412 0.000000 10 N 15.679937 14.229049 13.668381 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412437 12 C 1.322247 2.198672 1.340954 7.190831 14.595427 13 C 3.609400 2.432179 1.454941 4.901361 12.349309 14 C 4.488278 2.864722 2.437908 3.775627 11.377419 15 C 4.915814 3.692309 3.264249 3.600473 10.978729 16 C 5.555792 4.181372 4.192857 4.008435 11.112576 17 C 6.123278 5.109950 5.112265 4.808234 11.351819 18 C 6.363378 5.765136 5.467649 5.080005 11.220404 19 C 5.578244 5.239271 4.671288 5.041932 11.450143 20 C 4.687262 4.162601 3.462752 4.531739 11.493390 21 C 5.775289 4.322308 3.753787 2.410081 9.955263 22 C 7.085182 5.388923 5.041845 1.300434 8.874880 23 C 9.194630 7.251487 7.177757 2.308169 7.766576 24 C 9.301625 7.561643 7.250209 1.377876 6.863506 25 C 10.628353 8.973994 8.577686 2.459861 5.388407 26 C 11.808478 10.036431 9.746177 3.743103 4.831444 27 C 13.042380 11.338025 10.981248 4.881171 3.508998 28 C 13.212703 11.681923 11.180691 5.072631 2.595989 29 C 12.179980 10.794264 10.188517 4.225090 3.509226 30 C 10.852237 9.419782 8.847029 2.838748 4.832686 31 C 14.573832 13.090453 12.553258 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564558 16.168067 33 H 2.153095 3.226285 2.128820 7.334000 14.511132 34 H 5.897473 4.200845 4.476122 4.095755 11.190783 35 H 7.401844 6.848986 6.548154 5.492744 10.938603 36 H 6.015826 4.868333 4.027366 2.570666 9.722544 37 H 10.054402 8.028775 8.069396 3.351700 7.732227 38 H 11.851372 9.951215 9.796931 4.099465 5.634632 39 H 13.955135 12.179205 11.887810 5.847109 3.488654 40 H 12.498402 11.270050 10.563739 4.858515 3.489131 41 H 10.072618 8.790521 8.116173 2.463644 5.650709 42 H 3.932006 3.305298 2.070183 4.945755 12.132669 43 H 4.146389 2.796533 2.086434 5.127381 12.455931 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630115 4.123112 2.682686 1.560916 0.000000 16 C 5.026379 5.057855 3.890886 2.586393 1.481512 17 C 5.718690 5.738923 4.980605 3.820032 2.454177 18 C 6.263330 5.854233 5.294641 4.365500 2.817862 19 C 5.706709 4.907835 4.480995 3.867426 2.423212 20 C 4.783571 3.852575 3.153217 2.665954 1.471819 21 C 5.471940 4.789800 2.596756 1.469773 1.577298 22 C 6.610772 6.175806 3.881186 2.616044 2.671872 23 C 8.507168 8.406347 6.082103 4.783923 4.869878 24 C 8.797502 8.378408 6.036743 4.829443 4.723226 25 C 10.196538 9.648347 7.316208 6.184789 5.964144 26 C 11.282956 10.874014 8.501179 7.331711 7.179695 27 C 12.574825 12.065545 9.705559 8.582963 8.358343 28 C 12.881611 12.164929 9.877403 8.846297 8.505738 29 C 11.952934 11.092647 8.887711 7.932453 7.518593 30 C 10.587777 9.787975 7.558052 6.561107 6.185779 31 C 14.280595 13.503629 11.239735 10.244325 9.867775 32 H 1.080353 3.137429 4.463951 4.873965 5.392507 33 H 3.152731 1.080371 2.872464 4.071849 4.445286 34 H 5.138944 5.500016 4.171089 2.766597 2.224218 35 H 7.325779 6.901754 6.326232 5.358699 3.800649 36 H 5.939818 4.879371 2.758614 2.181506 2.210484 37 H 9.279999 9.329181 7.023212 5.722603 5.843348 38 H 11.212609 10.992024 8.604509 7.386492 7.348346 39 H 13.428725 13.007885 10.624271 9.478374 9.295656 40 H 12.381711 11.370672 9.270467 8.414755 7.923591 41 H 9.910433 8.972984 6.840195 5.934869 5.484490 42 H 4.145069 2.665484 1.087028 2.177605 2.912049 43 H 3.901834 3.166305 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635676 3.734951 4.063663 3.638047 2.650377 22 C 3.088534 4.138908 4.660741 4.591245 3.875164 23 C 4.716130 5.576574 6.321872 6.624567 6.135220 24 C 4.820727 5.567682 6.005767 6.185749 5.770137 25 C 6.076205 6.648026 6.898132 7.102414 6.836071 26 C 7.139682 7.692987 8.056985 8.377325 8.136134 27 C 8.348021 8.798320 9.029084 9.349068 9.199473 28 C 8.633279 8.990276 8.995431 9.219084 9.149644 29 C 7.788512 8.125380 7.983760 8.086904 8.024895 30 C 6.478437 6.915640 6.869984 6.947031 6.785807 31 C 9.999289 10.284423 10.206261 10.434083 10.433154 32 H 5.544834 6.156225 6.826776 6.427199 5.617211 33 H 5.554150 6.156233 6.029363 4.912742 3.902692 34 H 1.082994 2.110139 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382292 3.706262 2.727275 37 H 5.538492 6.342294 7.177148 7.585974 7.140526 38 H 7.183930 7.806664 8.354478 8.744246 8.444204 39 H 9.205703 9.653520 9.956377 10.337894 10.192263 40 H 8.290873 8.543775 8.222134 8.238275 8.248135 41 H 5.939425 6.357667 6.162850 6.097694 5.930417 42 H 4.315984 5.255441 5.274548 4.259640 2.958277 43 H 4.670259 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267535 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131492 3.774826 2.485974 1.400776 31 C 8.831512 7.726766 6.621529 5.705480 4.230375 32 H 6.297340 7.325367 9.051908 9.463128 10.891672 33 H 5.004941 6.456873 8.791500 8.601566 9.775758 34 H 2.958420 3.054221 4.257364 4.664328 6.007883 35 H 4.882090 5.286712 6.702712 6.299720 7.006792 36 H 1.085501 2.132712 4.487613 3.914821 4.949142 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298302 4.843641 2.718550 2.735315 2.162841 39 H 8.231103 6.870127 5.065363 4.654246 3.406312 40 H 6.949344 6.155252 5.899427 4.635146 3.406689 41 H 4.468855 3.733025 4.043193 2.677205 2.147321 42 H 2.751393 4.143582 6.476990 6.201774 7.348569 43 H 3.087647 4.117415 6.093166 6.141809 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234435 13.614936 12.740926 11.365923 33 H 11.059534 12.181570 12.161581 11.015708 9.766460 34 H 6.925308 8.205075 8.662648 7.960847 6.633983 35 H 8.108924 8.964912 8.854979 7.867000 6.880659 36 H 6.273096 7.337219 7.316511 6.227005 4.935315 37 H 2.908852 4.244461 5.283926 5.315323 4.317318 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615677 9.730521 9.748902 8.657816 7.388472 43 H 8.523818 9.739701 9.983877 9.070103 7.753074 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058751 5.528117 6.131055 0.000000 35 H 9.979503 7.856284 7.020228 4.186050 0.000000 36 H 8.635687 6.862989 4.858761 3.969438 5.130722 37 H 6.626183 9.746408 9.768495 4.951862 7.500181 38 H 4.586270 11.770391 11.275302 6.808643 8.466545 39 H 2.674212 14.048108 13.162810 8.982097 9.872303 40 H 2.674195 13.215012 11.195992 8.583322 8.043567 41 H 4.599858 10.737621 8.880388 6.245555 6.217049 42 H 11.057527 5.194269 2.568165 4.799991 6.248264 43 H 11.346364 4.809668 3.514615 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626461 2.241009 0.000000 39 H 8.338372 4.694447 2.459317 0.000000 40 H 6.546167 6.338397 4.959185 4.301993 0.000000 41 H 4.127028 4.792721 4.296606 4.958213 2.482295 42 H 2.485795 7.482428 8.850063 10.701306 8.920716 43 H 3.242059 6.968857 8.560403 10.613101 9.504528 41 42 43 41 H 0.000000 42 H 6.565536 0.000000 43 H 7.117980 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051250906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000016 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2468 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000052 -0.000001042 2 9 0.000000183 0.000001423 -0.000000072 3 9 0.000000270 0.000001229 0.000001032 4 8 0.000000013 0.000000740 -0.000000617 5 1 0.000000096 0.000001299 -0.000001014 6 7 0.000000281 0.000002379 0.000000140 7 7 0.000000294 0.000002001 -0.000000474 8 7 0.000000194 0.000001491 -0.000000103 9 7 -0.000000083 -0.000000647 0.000000024 10 7 -0.000000536 -0.000003703 0.000000638 11 6 0.000000439 0.000002556 -0.000000605 12 6 0.000000342 0.000002040 0.000000519 13 6 0.000000163 0.000000887 0.000000060 14 6 0.000000406 0.000001075 -0.000000253 15 6 -0.000000044 0.000000597 0.000000204 16 6 0.000000223 0.000000984 -0.000000155 17 6 0.000000287 0.000001507 0.000000197 18 6 0.000000133 0.000001113 0.000000838 19 6 0.000000177 0.000001112 0.000001154 20 6 0.000000414 0.000001279 0.000000776 21 6 -0.000000188 0.000000212 0.000000178 22 6 0.000000041 -0.000000296 -0.000000371 23 6 -0.000000264 -0.000000896 -0.000000896 24 6 -0.000000152 -0.000001059 -0.000000522 25 6 -0.000000259 -0.000001632 -0.000000203 26 6 -0.000000449 -0.000002038 -0.000000437 27 6 -0.000000395 -0.000002514 -0.000000462 28 6 -0.000000439 -0.000002633 0.000000361 29 6 -0.000000354 -0.000002402 0.000000718 30 6 -0.000000183 -0.000001643 0.000000447 31 6 -0.000000374 -0.000003274 0.000000245 32 1 0.000000380 0.000002797 -0.000000710 33 1 0.000000345 0.000001864 0.000000759 34 1 0.000000097 0.000001024 -0.000000586 35 1 0.000000285 0.000001137 0.000001080 36 1 0.000000023 0.000000092 0.000000379 37 1 -0.000000234 -0.000001042 -0.000001387 38 1 -0.000000387 -0.000001927 -0.000001094 39 1 -0.000000504 -0.000002866 -0.000000708 40 1 -0.000000259 -0.000002406 0.000001084 41 1 -0.000000148 -0.000001461 0.000000716 42 1 0.000000151 0.000000856 0.000000451 43 1 0.000000091 0.000000798 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000054 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 DE= -4.96D-11 DEPred=-5.78D-12 R= 8.58D+00 Trust test= 8.58D+00 RLast= 4.23D-05 DXMaxT set to 1.65D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00146 0.00276 0.00585 0.00841 Eigenvalues --- 0.01221 0.01480 0.01542 0.01705 0.01797 Eigenvalues --- 0.01828 0.01874 0.01915 0.01993 0.02078 Eigenvalues --- 0.02097 0.02145 0.02154 0.02177 0.02183 Eigenvalues --- 0.02190 0.02205 0.02214 0.02236 0.02357 Eigenvalues --- 0.02446 0.02491 0.02521 0.02575 0.02662 Eigenvalues --- 0.03213 0.03341 0.04476 0.05039 0.05802 Eigenvalues --- 0.05881 0.05992 0.06568 0.06674 0.07143 Eigenvalues --- 0.08079 0.08730 0.09191 0.10365 0.12337 Eigenvalues --- 0.12886 0.15033 0.15799 0.15845 0.15983 Eigenvalues --- 0.15989 0.16000 0.16006 0.16014 0.16093 Eigenvalues --- 0.16453 0.17058 0.18039 0.20104 0.21060 Eigenvalues --- 0.21967 0.22387 0.22787 0.22894 0.23680 Eigenvalues --- 0.23873 0.24123 0.24523 0.24693 0.25000 Eigenvalues --- 0.25196 0.25911 0.26142 0.27667 0.27961 Eigenvalues --- 0.29898 0.30496 0.30779 0.31953 0.32644 Eigenvalues --- 0.33337 0.33918 0.34306 0.34611 0.34989 Eigenvalues --- 0.35067 0.35238 0.35302 0.35383 0.35430 Eigenvalues --- 0.35447 0.35543 0.35633 0.35671 0.35948 Eigenvalues --- 0.36033 0.36407 0.37926 0.40058 0.41980 Eigenvalues --- 0.42506 0.43159 0.45764 0.46218 0.46586 Eigenvalues --- 0.46858 0.47695 0.47994 0.49401 0.50210 Eigenvalues --- 0.50540 0.50965 0.52069 0.52449 0.53943 Eigenvalues --- 0.55143 0.56846 0.58187 0.59662 0.62683 Eigenvalues --- 0.65070 0.71367 1.29738 Eigenvalue 1 is 4.05D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.50111 0.49879 0.47489 0.47257 -0.06829 D25 D83 D23 D92 D19 1 -0.06615 0.06352 -0.06191 0.06157 0.06054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.69188949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23229 0.76771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 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2.11658 A59 2.08746 0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00906 -0.00000 0.00000 -0.00000 0.00000 -0.00906 D4 3.13166 -0.00000 0.00000 -0.00000 0.00000 3.13166 D5 -0.89805 -0.00000 0.00000 -0.00000 -0.00000 -0.89805 D6 1.64438 -0.00000 0.00000 -0.00000 -0.00000 1.64438 D7 2.86393 -0.00000 0.00000 -0.00000 -0.00000 2.86393 D8 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 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 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D17 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D18 -3.13699 0.00000 -0.00000 -0.00000 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3.06653 D55 -2.48426 -0.00000 0.00000 -0.00000 0.00000 -2.48426 D56 0.52014 -0.00000 0.00000 -0.00000 0.00000 0.52014 D57 1.22942 -0.00000 0.00000 -0.00000 0.00000 1.22942 D58 -2.04937 -0.00000 0.00000 -0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 -0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 -0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00000 -0.00000 2.65605 D73 2.74673 -0.00000 -0.00000 0.00000 -0.00000 2.74673 D74 -0.25209 0.00000 -0.00000 0.00000 -0.00000 -0.25209 D75 -0.11270 -0.00000 0.00000 -0.00001 -0.00000 -0.11270 D76 3.01565 -0.00000 0.00000 -0.00001 -0.00000 3.01565 D77 1.20686 -0.00000 0.00000 -0.00000 -0.00000 1.20686 D78 -1.94797 -0.00000 0.00000 -0.00000 -0.00000 -1.94798 D79 -2.73000 -0.00000 0.00000 -0.00000 -0.00000 -2.73000 D80 0.39834 -0.00000 0.00000 -0.00000 -0.00000 0.39834 D81 0.00815 0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00000 0.00000 -0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06004 -0.00000 -0.00001 -0.00000 -0.00001 -3.06006 D86 0.08287 -0.00000 -0.00001 0.00000 -0.00001 0.08285 D87 0.08775 -0.00000 -0.00001 0.00000 -0.00001 0.08774 D88 -3.05252 -0.00000 -0.00001 0.00000 -0.00001 -3.05254 D89 -3.13544 0.00000 -0.00000 0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00000 -0.00000 -0.00000 -3.13111 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.958502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646956 5.300924 7.296888 2 9 0 -1.111843 7.920911 3.842913 3 9 0 3.888550 9.620319 3.883638 4 8 0 3.115291 5.624536 4.903748 5 1 0 3.257226 5.387639 3.965611 6 7 0 5.256026 7.457440 0.950117 7 7 0 4.349316 6.053433 2.457853 8 7 0 4.951161 7.088687 3.081998 9 7 0 2.054270 7.542674 8.479325 10 7 0 -0.391037 9.413506 15.446493 11 6 0 4.555391 6.320511 1.180819 12 6 0 5.483271 7.914958 2.169696 13 6 0 4.939546 7.173726 4.534405 14 6 0 3.539842 6.927036 5.063271 15 6 0 2.419487 8.005374 4.927434 16 6 0 1.063623 7.509139 4.595378 17 6 0 0.117129 8.359839 4.155110 18 6 0 0.345524 9.791177 4.256664 19 6 0 1.633130 10.179878 4.202776 20 6 0 2.658701 9.344425 4.365323 21 6 0 3.075555 7.577833 6.296613 22 6 0 2.296294 6.917805 7.364834 23 6 0 1.009157 5.522543 8.872334 24 6 0 1.323806 6.764999 9.351213 25 6 0 0.953309 7.318347 10.667585 26 6 0 0.295878 6.536055 11.626641 27 6 0 -0.053099 7.070035 12.856704 28 6 0 0.257713 8.404740 13.144174 29 6 0 0.917499 9.195940 12.197638 30 6 0 1.260808 8.651232 10.969306 31 6 0 -0.101677 8.963468 14.419471 32 1 0 4.187261 5.673309 0.398021 33 1 0 6.011082 8.818761 2.437569 34 1 0 0.834583 6.458334 4.722760 35 1 0 -0.485979 10.427101 4.555369 36 1 0 3.702760 8.371880 6.689571 37 1 0 0.445217 4.733799 9.348266 38 1 0 0.056588 5.499002 11.418422 39 1 0 -0.561386 6.461171 13.595708 40 1 0 1.155921 10.228440 12.427083 41 1 0 1.771261 9.254569 10.228283 42 1 0 5.326031 8.148688 4.820252 43 1 0 5.584858 6.391817 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138603 0.000000 3 F 5.944088 5.281436 0.000000 4 O 2.826278 4.926192 4.195812 0.000000 5 H 3.701066 5.051860 4.280289 0.977940 0.000000 6 N 7.612979 7.009482 3.892760 4.855253 4.168031 7 N 5.593324 5.935497 3.868829 2.772936 1.977190 8 N 5.646164 6.166977 2.860233 2.972025 2.558076 9 N 2.567004 5.627046 5.366706 4.194016 5.144404 10 N 9.353225 11.721368 12.331150 11.738829 12.701499 11 C 6.848711 6.462629 4.317249 4.051971 3.211005 12 C 6.916543 6.804059 2.896375 4.281168 3.816795 13 C 4.688267 6.136428 2.741150 2.421634 2.518697 14 C 3.349075 4.910726 2.960895 1.379202 1.911667 15 C 3.677658 3.695080 2.419855 2.480543 2.911949 16 C 3.537604 2.338464 3.597758 2.802885 3.115969 17 C 4.644146 1.341826 3.985740 4.126901 4.327828 18 C 5.576653 2.406866 3.566703 5.044921 5.287142 19 C 5.777362 3.573137 2.345607 4.841415 5.065520 20 C 5.095842 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865454 3.264224 2.399380 3.203674 22 C 1.743720 5.002554 4.685892 2.898317 3.849612 23 C 1.714040 5.962037 7.068928 4.493982 5.398883 24 C 2.543265 6.132690 6.680204 4.928490 5.885570 25 C 3.989078 7.155702 7.741876 6.384745 7.345210 26 C 4.700822 8.030313 9.076016 7.346921 8.293360 27 C 6.077129 9.115555 10.127016 8.682031 9.635364 28 C 6.764202 9.413991 10.020885 9.154229 10.116620 29 C 6.302429 8.691683 8.839108 8.413444 9.367163 30 C 4.986014 7.546411 7.619111 7.027873 7.980506 31 C 8.197752 10.675717 11.285262 10.585194 11.547812 32 H 7.361127 6.708167 5.274243 4.631747 3.697874 33 H 7.418473 7.315544 2.690493 4.966962 4.657385 34 H 2.936951 2.588790 4.475375 2.435078 2.754789 35 H 6.192175 2.679606 4.498735 6.012915 6.305203 36 H 3.745122 5.611348 3.076747 3.328991 4.064991 37 H 2.444169 6.549125 8.099184 5.260841 6.108018 38 H 4.422166 8.038608 9.404369 7.198083 8.111774 39 H 6.774813 9.876784 11.140308 9.474602 10.415039 40 H 7.130248 9.173626 8.990413 9.035244 9.972229 41 H 4.923398 7.131892 6.698597 6.582874 7.508815 42 H 5.270586 6.515619 2.260375 3.356440 3.554400 43 H 4.715350 6.956703 3.797955 2.586326 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142412 0.000000 10 N 15.679938 14.229048 13.668380 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412438 12 C 1.322247 2.198672 1.340954 7.190831 14.595427 13 C 3.609400 2.432179 1.454941 4.901361 12.349308 14 C 4.488279 2.864722 2.437908 3.775628 11.377419 15 C 4.915815 3.692309 3.264249 3.600473 10.978729 16 C 5.555794 4.181372 4.192858 4.008435 11.112576 17 C 6.123281 5.109951 5.112266 4.808234 11.351819 18 C 6.363381 5.765137 5.467649 5.080004 11.220403 19 C 5.578247 5.239272 4.671289 5.041932 11.450142 20 C 4.687264 4.162601 3.462752 4.531739 11.493390 21 C 5.775290 4.322308 3.753787 2.410081 9.955263 22 C 7.085182 5.388924 5.041845 1.300434 8.874880 23 C 9.194631 7.251487 7.177757 2.308169 7.766577 24 C 9.301625 7.561643 7.250209 1.377876 6.863506 25 C 10.628354 8.973994 8.577686 2.459861 5.388407 26 C 11.808479 10.036432 9.746178 3.743103 4.831444 27 C 13.042381 11.338026 10.981250 4.881171 3.508998 28 C 13.212704 11.681923 11.180691 5.072631 2.595989 29 C 12.179980 10.794263 10.188515 4.225090 3.509226 30 C 10.852238 9.419781 8.847028 2.838748 4.832686 31 C 14.573833 13.090453 12.553258 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564558 16.168068 33 H 2.153095 3.226285 2.128820 7.334001 14.511132 34 H 5.897474 4.200845 4.476122 4.095756 11.190784 35 H 7.401848 6.848987 6.548154 5.492742 10.938600 36 H 6.015826 4.868333 4.027366 2.570666 9.722544 37 H 10.054403 8.028775 8.069396 3.351700 7.732228 38 H 11.851373 9.951217 9.796935 4.099466 5.634632 39 H 13.955136 12.179207 11.887812 5.847109 3.488654 40 H 12.498402 11.270049 10.563736 4.858514 3.489131 41 H 10.072618 8.790519 8.116170 2.463642 5.650709 42 H 3.932006 3.305298 2.070183 4.945754 12.132668 43 H 4.146389 2.796534 2.086434 5.127381 12.455930 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622938 1.516485 0.000000 15 C 4.630116 4.123113 2.682686 1.560916 0.000000 16 C 5.026380 5.057856 3.890886 2.586393 1.481512 17 C 5.718692 5.738925 4.980605 3.820032 2.454177 18 C 6.263332 5.854236 5.294641 4.365500 2.817862 19 C 5.706711 4.907837 4.480994 3.867426 2.423212 20 C 4.783571 3.852576 3.153217 2.665954 1.471819 21 C 5.471940 4.789801 2.596756 1.469773 1.577298 22 C 6.610773 6.175806 3.881186 2.616044 2.671872 23 C 8.507169 8.406348 6.082104 4.783924 4.869878 24 C 8.797502 8.378408 6.036743 4.829443 4.723226 25 C 10.196538 9.648347 7.316208 6.184789 5.964144 26 C 11.282956 10.874016 8.501181 7.331712 7.179693 27 C 12.574826 12.065546 9.705561 8.582964 8.358341 28 C 12.881611 12.164929 9.877402 8.846297 8.505738 29 C 11.952935 11.092646 8.887707 7.932452 7.518595 30 C 10.587777 9.787974 7.558048 6.561106 6.185781 31 C 14.280596 13.503629 11.239735 10.244325 9.867775 32 H 1.080353 3.137429 4.463951 4.873966 5.392507 33 H 3.152731 1.080371 2.872464 4.071849 4.445287 34 H 5.138945 5.500017 4.171089 2.766597 2.224218 35 H 7.325782 6.901756 6.326231 5.358699 3.800648 36 H 5.939818 4.879371 2.758614 2.181506 2.210484 37 H 9.279999 9.329181 7.023212 5.722603 5.843347 38 H 11.212610 10.992027 8.604515 7.386494 7.348342 39 H 13.428726 13.007887 10.624275 9.478375 9.295652 40 H 12.381711 11.370670 9.270461 8.414753 7.923595 41 H 9.910433 8.972981 6.840189 5.934867 5.484495 42 H 4.145069 2.665483 1.087028 2.177605 2.912048 43 H 3.901834 3.166304 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635676 3.734950 4.063662 3.638046 2.650377 22 C 3.088534 4.138907 4.660740 4.591244 3.875164 23 C 4.716129 5.576572 6.321870 6.624566 6.135220 24 C 4.820726 5.567681 6.005765 6.185748 5.770137 25 C 6.076204 6.648024 6.898130 7.102413 6.836071 26 C 7.139677 7.692978 8.056975 8.377318 8.136131 27 C 8.348016 8.798313 9.029075 9.349062 9.199471 28 C 8.633279 8.990276 8.995429 9.219083 9.149644 29 C 7.788517 8.125387 7.983767 8.086908 8.024898 30 C 6.478443 6.915648 6.869992 6.947037 6.785811 31 C 9.999290 10.284423 10.206259 10.434082 10.433155 32 H 5.544835 6.156227 6.826779 6.427200 5.617212 33 H 5.554151 6.156235 6.029365 4.912744 3.902693 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390943 4.382291 3.706261 2.727275 37 H 5.538491 6.342293 7.177146 7.585973 7.140526 38 H 7.183920 7.806648 8.354462 8.744235 8.444199 39 H 9.205696 9.653508 9.956364 10.337885 10.192259 40 H 8.290881 8.543787 8.222146 8.238284 8.248140 41 H 5.939436 6.357683 6.162865 6.097706 5.930424 42 H 4.315984 5.255441 5.274548 4.259639 2.958276 43 H 4.670259 5.864391 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517877 4.955793 3.765195 2.422334 30 C 5.126358 4.131492 3.774826 2.485974 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297341 7.325367 9.051909 9.463129 10.891673 33 H 5.004942 6.456873 8.791501 8.601567 9.775759 34 H 2.958420 3.054222 4.257364 4.664329 6.007883 35 H 4.882088 5.286710 6.702709 6.299717 7.006788 36 H 1.085501 2.132712 4.487613 3.914821 4.949142 37 H 4.931510 3.482869 1.080120 2.213076 2.945954 38 H 6.298304 4.843642 2.718549 2.735315 2.162842 39 H 8.231103 6.870128 5.065363 4.654246 3.406312 40 H 6.949343 6.155252 5.899427 4.635146 3.406689 41 H 4.468854 3.733025 4.043194 2.677205 2.147321 42 H 2.751392 4.143582 6.476990 6.201774 7.348569 43 H 3.087647 4.117415 6.093167 6.141810 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234435 13.614936 12.740927 11.365924 33 H 11.059536 12.181572 12.161581 11.015706 9.766458 34 H 6.925303 8.205072 8.662649 7.960852 6.633989 35 H 8.108911 8.964900 8.854976 7.867006 6.880666 36 H 6.273098 7.337220 7.316511 6.227002 4.935312 37 H 2.908852 4.244462 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615680 9.730523 9.748901 8.657812 7.388468 43 H 8.523823 9.739705 9.983876 9.070098 7.753068 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058752 5.528118 6.131056 0.000000 35 H 9.979500 7.856287 7.020230 4.186050 0.000000 36 H 8.635686 6.862990 4.858762 3.969439 5.130720 37 H 6.626184 9.746408 9.768495 4.951862 7.500179 38 H 4.586270 11.770391 11.275306 6.808634 8.466525 39 H 2.674212 14.048108 13.162813 8.982091 9.872286 40 H 2.674194 13.215013 11.195989 8.583330 8.043580 41 H 4.599858 10.737623 8.880384 6.245565 6.217067 42 H 11.057526 5.194269 2.568165 4.799990 6.248263 43 H 11.346362 4.809668 3.514614 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626465 2.241007 0.000000 39 H 8.338375 4.694447 2.459316 0.000000 40 H 6.546163 6.338398 4.959185 4.301993 0.000000 41 H 4.127022 4.792723 4.296606 4.958213 2.482295 42 H 2.485795 7.482428 8.850069 10.701310 8.920709 43 H 3.242058 6.968857 8.560413 10.613107 9.504519 41 42 43 41 H 0.000000 42 H 6.565528 0.000000 43 H 7.117969 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051019549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000085 -0.000000058 -0.000001074 2 9 0.000000193 0.000001439 -0.000000082 3 9 0.000000246 0.000001234 0.000001035 4 8 0.000000016 0.000000716 -0.000000610 5 1 0.000000101 0.000001295 -0.000001020 6 7 0.000000281 0.000002372 0.000000217 7 7 0.000000241 0.000001959 -0.000000477 8 7 0.000000257 0.000001512 -0.000000046 9 7 -0.000000102 -0.000000668 0.000000054 10 7 -0.000000526 -0.000003711 0.000000623 11 6 0.000000458 0.000002595 -0.000000646 12 6 0.000000334 0.000002051 0.000000417 13 6 0.000000177 0.000000903 0.000000045 14 6 0.000000371 0.000001105 -0.000000215 15 6 -0.000000078 0.000000657 0.000000138 16 6 0.000000249 0.000000984 -0.000000129 17 6 0.000000258 0.000001450 0.000000215 18 6 0.000000130 0.000001121 0.000000807 19 6 0.000000231 0.000001154 0.000001156 20 6 0.000000407 0.000001215 0.000000826 21 6 -0.000000118 0.000000195 0.000000182 22 6 0.000000010 -0.000000287 -0.000000376 23 6 -0.000000279 -0.000000873 -0.000000893 24 6 -0.000000118 -0.000001030 -0.000000492 25 6 -0.000000264 -0.000001646 -0.000000206 26 6 -0.000000373 -0.000002033 -0.000000474 27 6 -0.000000376 -0.000002693 -0.000000489 28 6 -0.000000412 -0.000002636 0.000000300 29 6 -0.000000326 -0.000002320 0.000000560 30 6 -0.000000237 -0.000001665 0.000000411 31 6 -0.000000445 -0.000003192 0.000000452 32 1 0.000000371 0.000002795 -0.000000694 33 1 0.000000353 0.000001843 0.000000767 34 1 0.000000095 0.000001036 -0.000000582 35 1 0.000000259 0.000001138 0.000001061 36 1 0.000000020 0.000000080 0.000000383 37 1 -0.000000237 -0.000001035 -0.000001386 38 1 -0.000000339 -0.000001929 -0.000001063 39 1 -0.000000465 -0.000002879 -0.000000657 40 1 -0.000000310 -0.000002371 0.000001089 41 1 -0.000000203 -0.000001452 0.000000713 42 1 0.000000156 0.000000841 0.000000450 43 1 0.000000078 0.000000788 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000049 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 36 DE= 4.73D-11 DEPred=-9.96D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 2.94D-05 DXMaxT set to 8.26D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00117 0.00245 0.00503 0.00786 Eigenvalues --- 0.01011 0.01483 0.01501 0.01670 0.01789 Eigenvalues --- 0.01801 0.01869 0.01911 0.01999 0.02073 Eigenvalues --- 0.02097 0.02145 0.02145 0.02165 0.02183 Eigenvalues --- 0.02187 0.02205 0.02215 0.02238 0.02336 Eigenvalues --- 0.02437 0.02488 0.02521 0.02547 0.02653 Eigenvalues --- 0.03201 0.03279 0.04479 0.04946 0.05740 Eigenvalues --- 0.05818 0.05970 0.06574 0.06737 0.07160 Eigenvalues --- 0.07569 0.08646 0.09031 0.09503 0.12190 Eigenvalues --- 0.12885 0.14688 0.15685 0.15861 0.15974 Eigenvalues --- 0.15984 0.15999 0.16006 0.16011 0.16064 Eigenvalues --- 0.16295 0.16899 0.18048 0.19458 0.21119 Eigenvalues --- 0.22009 0.22333 0.22809 0.22879 0.23790 Eigenvalues --- 0.23860 0.24104 0.24528 0.24574 0.24984 Eigenvalues --- 0.25113 0.25919 0.26093 0.27381 0.27879 Eigenvalues --- 0.28977 0.30247 0.30513 0.31767 0.32689 Eigenvalues --- 0.33311 0.33487 0.34312 0.34633 0.34987 Eigenvalues --- 0.35075 0.35209 0.35285 0.35347 0.35429 Eigenvalues --- 0.35446 0.35515 0.35575 0.35667 0.35938 Eigenvalues --- 0.36030 0.36431 0.37640 0.40005 0.41970 Eigenvalues --- 0.42503 0.43454 0.45767 0.45966 0.46551 Eigenvalues --- 0.46582 0.47163 0.47988 0.48890 0.50162 Eigenvalues --- 0.50335 0.51140 0.52045 0.52399 0.53779 Eigenvalues --- 0.55026 0.56809 0.57882 0.58993 0.61710 Eigenvalues --- 0.64672 0.68231 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.48892298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50755 0.49245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 0.00484 D92 -3.13111 0.00000 0.00000 -0.00000 0.00000 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.640127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646956 5.300924 7.296888 2 9 0 -1.111842 7.920915 3.842915 3 9 0 3.888552 9.620318 3.883638 4 8 0 3.115291 5.624536 4.903748 5 1 0 3.257224 5.387639 3.965611 6 7 0 5.256025 7.457439 0.950117 7 7 0 4.349313 6.053433 2.457852 8 7 0 4.951161 7.088685 3.081997 9 7 0 2.054271 7.542674 8.479326 10 7 0 -0.391042 9.413507 15.446491 11 6 0 4.555388 6.320511 1.180818 12 6 0 5.483271 7.914956 2.169696 13 6 0 4.939547 7.173725 4.534404 14 6 0 3.539843 6.927036 5.063271 15 6 0 2.419489 8.005374 4.927434 16 6 0 1.063624 7.509140 4.595378 17 6 0 0.117130 8.359841 4.155112 18 6 0 0.345526 9.791179 4.256668 19 6 0 1.633133 10.179878 4.202779 20 6 0 2.658704 9.344425 4.365324 21 6 0 3.075556 7.577833 6.296614 22 6 0 2.296296 6.917804 7.364834 23 6 0 1.009158 5.522543 8.872334 24 6 0 1.323807 6.764999 9.351213 25 6 0 0.953309 7.318347 10.667585 26 6 0 0.295884 6.536053 11.626643 27 6 0 -0.053094 7.070034 12.856706 28 6 0 0.257711 8.404741 13.144173 29 6 0 0.917492 9.195942 12.197635 30 6 0 1.260802 8.651234 10.969304 31 6 0 -0.101681 8.963469 14.419469 32 1 0 4.187256 5.673311 0.398020 33 1 0 6.011084 8.818758 2.437569 34 1 0 0.834583 6.458335 4.722758 35 1 0 -0.485975 10.427104 4.555375 36 1 0 3.702761 8.371880 6.689571 37 1 0 0.445216 4.733799 9.348266 38 1 0 0.056599 5.498998 11.418427 39 1 0 -0.561377 6.461167 13.595712 40 1 0 1.155909 10.228443 12.427078 41 1 0 1.771251 9.254573 10.228279 42 1 0 5.326033 8.148686 4.820252 43 1 0 5.584858 6.391814 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944089 5.281436 0.000000 4 O 2.826278 4.926193 4.195811 0.000000 5 H 3.701066 5.051859 4.280288 0.977940 0.000000 6 N 7.612978 7.009481 3.892759 4.855253 4.168031 7 N 5.593324 5.935496 3.868828 2.772936 1.977190 8 N 5.646164 6.166978 2.860233 2.972025 2.558077 9 N 2.567004 5.627046 5.366706 4.194016 5.144404 10 N 9.353225 11.721364 12.331150 11.738829 12.701499 11 C 6.848711 6.462627 4.317248 4.051971 3.211005 12 C 6.916543 6.804059 2.896375 4.281168 3.816795 13 C 4.688267 6.136429 2.741150 2.421634 2.518698 14 C 3.349075 4.910727 2.960895 1.379202 1.911668 15 C 3.677658 3.695080 2.419856 2.480543 2.911948 16 C 3.537605 2.338464 3.597758 2.802885 3.115967 17 C 4.644147 1.341826 3.985740 4.126902 4.327826 18 C 5.576652 2.406866 3.566704 5.044921 5.287141 19 C 5.777361 3.573136 2.345608 4.841415 5.065518 20 C 5.095842 4.064026 1.349320 3.786285 4.021710 21 C 2.868058 4.865454 3.264224 2.399380 3.203674 22 C 1.743720 5.002554 4.685892 2.898317 3.849611 23 C 1.714040 5.962037 7.068929 4.493982 5.398882 24 C 2.543265 6.132689 6.680205 4.928490 5.885570 25 C 3.989078 7.155701 7.741877 6.384745 7.345210 26 C 4.700822 8.030315 9.076017 7.346920 8.293359 27 C 6.077129 9.115556 10.127017 8.682031 9.635363 28 C 6.764202 9.413988 10.020885 9.154229 10.116619 29 C 6.302429 8.691676 8.839108 8.413444 9.367163 30 C 4.986014 7.546405 7.619111 7.027873 7.980505 31 C 8.197752 10.675713 11.285262 10.585194 11.547812 32 H 7.361126 6.708164 5.274241 4.631747 3.697874 33 H 7.418474 7.315545 2.690494 4.966963 4.657385 34 H 2.936953 2.588790 4.475375 2.435079 2.754787 35 H 6.192173 2.679607 4.498736 6.012914 6.305201 36 H 3.745122 5.611348 3.076747 3.328991 4.064991 37 H 2.444169 6.549125 8.099184 5.260841 6.108017 38 H 4.422166 8.038614 9.404370 7.198082 8.111773 39 H 6.774813 9.876787 11.140309 9.474601 10.415038 40 H 7.130248 9.173616 8.990413 9.035244 9.972228 41 H 4.923398 7.131882 6.698597 6.582875 7.508815 42 H 5.270586 6.515620 2.260376 3.356440 3.554400 43 H 4.715349 6.956703 3.797955 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142413 0.000000 10 N 15.679938 14.229048 13.668381 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595428 13 C 3.609400 2.432179 1.454941 4.901361 12.349309 14 C 4.488278 2.864722 2.437908 3.775628 11.377419 15 C 4.915814 3.692307 3.264249 3.600473 10.978729 16 C 5.555792 4.181370 4.192857 4.008435 11.112575 17 C 6.123280 5.109949 5.112266 4.808233 11.351815 18 C 6.363381 5.765136 5.467650 5.080002 11.220397 19 C 5.578247 5.239271 4.671289 5.041930 11.450139 20 C 4.687263 4.162600 3.462752 4.531739 11.493389 21 C 5.775290 4.322308 3.753788 2.410081 9.955263 22 C 7.085182 5.388923 5.041845 1.300434 8.874880 23 C 9.194630 7.251487 7.177757 2.308169 7.766576 24 C 9.301625 7.561643 7.250210 1.377876 6.863506 25 C 10.628353 8.973994 8.577687 2.459861 5.388407 26 C 11.808479 10.036431 9.746178 3.743103 4.831444 27 C 13.042380 11.338025 10.981250 4.881171 3.508998 28 C 13.212704 11.681922 11.180692 5.072632 2.595989 29 C 12.179981 10.794264 10.188517 4.225090 3.509226 30 C 10.852238 9.419781 8.847029 2.838748 4.832686 31 C 14.573833 13.090452 12.553259 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564558 16.168067 33 H 2.153095 3.226285 2.128820 7.334002 14.511134 34 H 5.897472 4.200842 4.476121 4.095757 11.190784 35 H 7.401849 6.848986 6.548155 5.492738 10.938592 36 H 6.015826 4.868333 4.027366 2.570666 9.722545 37 H 10.054402 8.028774 8.069396 3.351700 7.732228 38 H 11.851373 9.951216 9.796933 4.099466 5.634631 39 H 13.955135 12.179206 11.887812 5.847109 3.488654 40 H 12.498402 11.270049 10.563738 4.858514 3.489131 41 H 10.072618 8.790519 8.116172 2.463643 5.650709 42 H 3.932006 3.305298 2.070183 4.945756 12.132670 43 H 4.146389 2.796534 2.086434 5.127381 12.455932 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630114 4.123113 2.682686 1.560916 0.000000 16 C 5.026378 5.057856 3.890887 2.586393 1.481512 17 C 5.718690 5.738926 4.980606 3.820032 2.454177 18 C 6.263332 5.854237 5.294641 4.365499 2.817862 19 C 5.706710 4.907838 4.480994 3.867425 2.423211 20 C 4.783570 3.852577 3.153216 2.665954 1.471819 21 C 5.471940 4.789801 2.596757 1.469774 1.577298 22 C 6.610772 6.175807 3.881186 2.616045 2.671872 23 C 8.507168 8.406348 6.082104 4.783924 4.869878 24 C 8.797502 8.378409 6.036744 4.829443 4.723226 25 C 10.196538 9.648348 7.316208 6.184789 5.964144 26 C 11.282956 10.874016 8.501181 7.331712 7.179694 27 C 12.574825 12.065546 9.705561 8.582964 8.358341 28 C 12.881611 12.164930 9.877404 8.846298 8.505738 29 C 11.952934 11.092647 8.887710 7.932453 7.518595 30 C 10.587777 9.787975 7.558051 6.561106 6.185780 31 C 14.280595 13.503630 11.239736 10.244326 9.867774 32 H 1.080353 3.137430 4.463951 4.873965 5.392505 33 H 3.152731 1.080371 2.872464 4.071849 4.445288 34 H 5.138942 5.500016 4.171089 2.766597 2.224218 35 H 7.325782 6.901758 6.326231 5.358698 3.800648 36 H 5.939818 4.879371 2.758615 2.181506 2.210484 37 H 9.279998 9.329182 7.023212 5.722603 5.843347 38 H 11.212609 10.992026 8.604513 7.386494 7.348343 39 H 13.428725 13.007887 10.624274 9.478375 9.295654 40 H 12.381710 11.370672 9.270465 8.414754 7.923593 41 H 9.910433 8.972983 6.840192 5.934868 5.484493 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901835 3.166304 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734950 4.063661 3.638045 2.650377 22 C 3.088534 4.138907 4.660738 4.591243 3.875164 23 C 4.716130 5.576572 6.321869 6.624565 6.135220 24 C 4.820727 5.567680 6.005763 6.185746 5.770137 25 C 6.076205 6.648023 6.898127 7.102411 6.836070 26 C 7.139679 7.692980 8.056975 8.377318 8.136132 27 C 8.348018 8.798313 9.029074 9.349061 9.199471 28 C 8.633278 8.990273 8.995425 9.219080 9.149643 29 C 7.788515 8.125381 7.983759 8.086903 8.024897 30 C 6.478440 6.915642 6.869984 6.947031 6.785809 31 C 9.999289 10.284419 10.206254 10.434079 10.433154 32 H 5.544832 6.156225 6.826777 6.427199 5.617210 33 H 5.554152 6.156237 6.029368 4.912746 3.902694 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331264 36 H 3.477788 4.390942 4.382288 3.706259 2.727274 37 H 5.538492 6.342293 7.177144 7.585972 7.140526 38 H 7.183924 7.806653 8.354465 8.744237 8.444201 39 H 9.205698 9.653510 9.956364 10.337886 10.192260 40 H 8.290878 8.543779 8.222136 8.238276 8.248137 41 H 5.939432 6.357674 6.162855 6.097698 5.930421 42 H 4.315984 5.255442 5.274548 4.259640 2.958276 43 H 4.670259 5.864391 6.283178 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131492 3.774826 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705480 4.230375 32 H 6.297340 7.325367 9.051908 9.463128 10.891672 33 H 5.004943 6.456874 8.791502 8.601568 9.775760 34 H 2.958421 3.054223 4.257366 4.664330 6.007885 35 H 4.882086 5.286707 6.702706 6.299713 7.006783 36 H 1.085501 2.132712 4.487613 3.914821 4.949143 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298303 4.843642 2.718549 2.735315 2.162841 39 H 8.231103 6.870127 5.065362 4.654246 3.406312 40 H 6.949343 6.155252 5.899427 4.635146 3.406689 41 H 4.468854 3.733025 4.043194 2.677205 2.147322 42 H 2.751394 4.143583 6.476991 6.201775 7.348570 43 H 3.087647 4.117415 6.093167 6.141810 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915078 13.234434 13.614935 12.740926 11.365923 33 H 11.059536 12.181572 12.161583 11.015709 9.766461 34 H 6.925306 8.205074 8.662650 7.960851 6.633988 35 H 8.108910 8.964898 8.854969 7.866995 6.880656 36 H 6.273098 7.337220 7.316512 6.227004 4.935314 37 H 2.908852 4.244461 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615681 9.730524 9.748903 8.657815 7.388471 43 H 8.523822 9.739705 9.983878 9.070101 7.753072 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451869 4.168926 0.000000 34 H 10.058752 5.528114 6.131056 0.000000 35 H 9.979492 7.856287 7.020232 4.186050 0.000000 36 H 8.635687 6.862989 4.858763 3.969439 5.130716 37 H 6.626183 9.746407 9.768496 4.951864 7.500176 38 H 4.586270 11.770390 11.275305 6.808639 8.466528 39 H 2.674212 14.048107 13.162813 8.982094 9.872285 40 H 2.674194 13.215012 11.195992 8.583327 8.043566 41 H 4.599858 10.737621 8.880388 6.245563 6.217052 42 H 11.057528 5.194269 2.568165 4.799991 6.248263 43 H 11.346364 4.809669 3.514614 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626464 2.241008 0.000000 39 H 8.338374 4.694447 2.459316 0.000000 40 H 6.546165 6.338398 4.959185 4.301993 0.000000 41 H 4.127025 4.792722 4.296606 4.958213 2.482295 42 H 2.485796 7.482429 8.850068 10.701309 8.920714 43 H 3.242059 6.968857 8.560410 10.613106 9.504524 41 42 43 41 H 0.000000 42 H 6.565533 0.000000 43 H 7.117975 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051787871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2387 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1782 1273. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000124 -0.000001100 2 9 0.000000204 0.000001440 -0.000000073 3 9 0.000000244 0.000001269 0.000001018 4 8 0.000000065 0.000000825 -0.000000636 5 1 0.000000127 0.000001280 -0.000000983 6 7 0.000000373 0.000002459 0.000000170 7 7 0.000000233 0.000001924 -0.000000484 8 7 0.000000259 0.000001542 -0.000000015 9 7 -0.000000147 -0.000000671 0.000000058 10 7 -0.000000491 -0.000003702 0.000000616 11 6 0.000000474 0.000002595 -0.000000515 12 6 0.000000259 0.000001994 0.000000292 13 6 0.000000150 0.000000931 0.000000009 14 6 0.000000253 0.000000846 -0.000000151 15 6 0.000000049 0.000000869 0.000000153 16 6 0.000000215 0.000001000 -0.000000109 17 6 0.000000222 0.000001371 0.000000217 18 6 0.000000185 0.000001159 0.000000785 19 6 0.000000263 0.000001277 0.000001128 20 6 0.000000291 0.000001042 0.000000879 21 6 -0.000000053 0.000000202 0.000000041 22 6 -0.000000022 -0.000000277 -0.000000301 23 6 -0.000000231 -0.000000818 -0.000000943 24 6 -0.000000121 -0.000001015 -0.000000443 25 6 -0.000000265 -0.000001639 -0.000000209 26 6 -0.000000383 -0.000002001 -0.000000591 27 6 -0.000000459 -0.000002743 -0.000000488 28 6 -0.000000368 -0.000002680 0.000000207 29 6 -0.000000206 -0.000002263 0.000000498 30 6 -0.000000209 -0.000001753 0.000000410 31 6 -0.000000541 -0.000003153 0.000000643 32 1 0.000000383 0.000002798 -0.000000684 33 1 0.000000340 0.000001841 0.000000790 34 1 0.000000096 0.000001023 -0.000000581 35 1 0.000000237 0.000001111 0.000001047 36 1 0.000000014 0.000000062 0.000000429 37 1 -0.000000230 -0.000001028 -0.000001385 38 1 -0.000000385 -0.000001899 -0.000001072 39 1 -0.000000512 -0.000002855 -0.000000655 40 1 -0.000000272 -0.000002386 0.000001130 41 1 -0.000000166 -0.000001470 0.000000733 42 1 0.000000143 0.000000832 0.000000456 43 1 0.000000084 0.000000783 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001081 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 0.000000048 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 37 DE= -1.59D-11 DEPred=-4.64D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 1.52D-05 DXMaxT set to 8.26D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00109 0.00311 0.00462 0.00846 Eigenvalues --- 0.01263 0.01490 0.01532 0.01708 0.01799 Eigenvalues --- 0.01833 0.01875 0.01908 0.01973 0.02077 Eigenvalues --- 0.02097 0.02142 0.02149 0.02164 0.02183 Eigenvalues --- 0.02187 0.02205 0.02215 0.02237 0.02362 Eigenvalues --- 0.02453 0.02488 0.02521 0.02570 0.02659 Eigenvalues --- 0.03210 0.03365 0.04485 0.05024 0.05819 Eigenvalues --- 0.05909 0.06009 0.06578 0.06616 0.07169 Eigenvalues --- 0.08047 0.08666 0.09178 0.10572 0.12379 Eigenvalues --- 0.12847 0.14754 0.15727 0.15854 0.15943 Eigenvalues --- 0.15990 0.15999 0.16006 0.16012 0.16097 Eigenvalues --- 0.16451 0.17117 0.18053 0.20075 0.20990 Eigenvalues --- 0.21905 0.22321 0.22730 0.22836 0.23562 Eigenvalues --- 0.23858 0.24153 0.24530 0.24654 0.24992 Eigenvalues --- 0.25189 0.26046 0.26125 0.27615 0.27980 Eigenvalues --- 0.29938 0.30320 0.30715 0.31838 0.32542 Eigenvalues --- 0.33262 0.33793 0.34332 0.34585 0.34984 Eigenvalues --- 0.35046 0.35231 0.35301 0.35385 0.35431 Eigenvalues --- 0.35447 0.35510 0.35640 0.35659 0.35951 Eigenvalues --- 0.36039 0.36206 0.38001 0.40010 0.41948 Eigenvalues --- 0.42504 0.42882 0.45762 0.46091 0.46530 Eigenvalues --- 0.46786 0.47704 0.48017 0.49432 0.50031 Eigenvalues --- 0.50495 0.50962 0.52066 0.52420 0.53916 Eigenvalues --- 0.55174 0.56850 0.58178 0.59705 0.62968 Eigenvalues --- 0.65283 0.71576 1.29630 Eigenvalue 1 is 4.22D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.50082 0.49833 0.47491 0.47242 -0.06833 D25 D83 D23 D92 D90 1 -0.06632 0.06341 -0.06160 0.06146 0.05899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.95160857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51971 0.48029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 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0.01179 -0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.998754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646938 5.300932 7.296883 2 9 0 -1.111840 7.920902 3.842884 3 9 0 3.888550 9.620320 3.883643 4 8 0 3.115289 5.624538 4.903752 5 1 0 3.257226 5.387639 3.965616 6 7 0 5.256035 7.457439 0.950125 7 7 0 4.349320 6.053434 2.457859 8 7 0 4.951163 7.088689 3.082005 9 7 0 2.054264 7.542678 8.479326 10 7 0 -0.391012 9.413496 15.446509 11 6 0 4.555399 6.320510 1.180826 12 6 0 5.483275 7.914958 2.169704 13 6 0 4.939543 7.173729 4.534412 14 6 0 3.539838 6.927039 5.063273 15 6 0 2.419482 8.005375 4.927430 16 6 0 1.063621 7.509137 4.595367 17 6 0 0.117129 8.359833 4.155088 18 6 0 0.345520 9.791172 4.256637 19 6 0 1.633126 10.179875 4.202757 20 6 0 2.658697 9.344425 4.365316 21 6 0 3.075545 7.577838 6.296613 22 6 0 2.296284 6.917810 7.364833 23 6 0 1.009143 5.522550 8.872331 24 6 0 1.323799 6.765004 9.351213 25 6 0 0.953307 7.318348 10.667588 26 6 0 0.295879 6.536055 11.626644 27 6 0 -0.053092 7.070032 12.856710 28 6 0 0.257725 8.404736 13.144183 29 6 0 0.917509 9.195936 12.197647 30 6 0 1.260810 8.651232 10.969312 31 6 0 -0.101658 8.963461 14.419484 32 1 0 4.187272 5.673308 0.398027 33 1 0 6.011085 8.818762 2.437578 34 1 0 0.834581 6.458333 4.722752 35 1 0 -0.485986 10.427096 4.555331 36 1 0 3.702748 8.371887 6.689570 37 1 0 0.445200 4.733807 9.348262 38 1 0 0.056586 5.499002 11.418424 39 1 0 -0.561377 6.461167 13.595715 40 1 0 1.155934 10.228435 12.427094 41 1 0 1.771262 9.254570 10.228289 42 1 0 5.326027 8.148691 4.820260 43 1 0 5.584855 6.391820 4.943729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944085 5.281438 0.000000 4 O 2.826279 4.926189 4.195811 0.000000 5 H 3.701066 5.051853 4.280289 0.977940 0.000000 6 N 7.612979 7.009471 3.892763 4.855254 4.168032 7 N 5.593325 5.935486 3.868830 2.772937 1.977190 8 N 5.646165 6.166970 2.860233 2.972025 2.558077 9 N 2.567004 5.627065 5.366703 4.194015 5.144404 10 N 9.353225 11.721414 12.331151 11.738828 12.701499 11 C 6.848711 6.462616 4.317251 4.051972 3.211006 12 C 6.916544 6.804051 2.896376 4.281168 3.816796 13 C 4.688269 6.136425 2.741148 2.421634 2.518697 14 C 3.349075 4.910725 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480543 2.911948 16 C 3.537600 2.338463 3.597759 2.802883 3.115966 17 C 4.644144 1.341826 3.985741 4.126899 4.327822 18 C 5.576651 2.406865 3.566704 5.044919 5.287137 19 C 5.777361 3.573137 2.345607 4.841415 5.065517 20 C 5.095839 4.064026 1.349320 3.786284 4.021710 21 C 2.868058 4.865457 3.264220 2.399379 3.203674 22 C 1.743720 5.002562 4.685889 2.898317 3.849611 23 C 1.714040 5.962046 7.068925 4.493982 5.398883 24 C 2.543265 6.132709 6.680202 4.928489 5.885570 25 C 3.989078 7.155731 7.741875 6.384744 7.345210 26 C 4.700821 8.030343 9.076015 7.346919 8.293359 27 C 6.077129 9.115591 10.127015 8.682029 9.635363 28 C 6.764202 9.414031 10.020885 9.154228 10.116619 29 C 6.302429 8.691722 8.839109 8.413443 9.367163 30 C 4.986014 7.546445 7.619111 7.027872 7.980506 31 C 8.197752 10.675760 11.285263 10.585193 11.547812 32 H 7.361126 6.708152 5.274246 4.631748 3.697876 33 H 7.418474 7.315538 2.690494 4.966963 4.657386 34 H 2.936946 2.588789 4.475377 2.435077 2.754787 35 H 6.192175 2.679605 4.498735 6.012914 6.305198 36 H 3.745123 5.611351 3.076741 3.328991 4.064990 37 H 2.444169 6.549133 8.099181 5.260841 6.108017 38 H 4.422166 8.038633 9.404367 7.198081 8.111772 39 H 6.774813 9.876819 11.140307 9.474600 10.415038 40 H 7.130248 9.173667 8.990414 9.035243 9.972229 41 H 4.923398 7.131924 6.698597 6.582874 7.508816 42 H 5.270587 6.515619 2.260372 3.356439 3.554400 43 H 4.715353 6.956700 3.797953 2.586325 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142411 0.000000 10 N 15.679938 14.229048 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190830 14.595425 13 C 3.609400 2.432179 1.454941 4.901358 12.349301 14 C 4.488279 2.864722 2.437908 3.775627 11.377418 15 C 4.915814 3.692307 3.264249 3.600477 10.978739 16 C 5.555790 4.181367 4.192854 4.008445 11.112597 17 C 6.123272 5.109942 5.112260 4.808250 11.351855 18 C 6.363371 5.765128 5.467643 5.080023 11.220444 19 C 5.578239 5.239265 4.671284 5.041945 11.450172 20 C 4.687261 4.162598 3.462750 4.531745 11.493404 21 C 5.775289 4.322307 3.753787 2.410081 9.955263 22 C 7.085182 5.388923 5.041845 1.300434 8.874881 23 C 9.194631 7.251487 7.177757 2.308169 7.766577 24 C 9.301625 7.561643 7.250208 1.377876 6.863507 25 C 10.628354 8.973993 8.577684 2.459861 5.388407 26 C 11.808479 10.036430 9.746176 3.743103 4.831444 27 C 13.042380 11.338025 10.981247 4.881171 3.508998 28 C 13.212704 11.681922 11.180688 5.072631 2.595989 29 C 12.179981 10.794263 10.188513 4.225090 3.509226 30 C 10.852238 9.419781 8.847026 2.838748 4.832687 31 C 14.573833 13.090452 12.553255 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168071 33 H 2.153095 3.226285 2.128820 7.333999 14.511128 34 H 5.897473 4.200842 4.476120 4.095763 11.190801 35 H 7.401837 6.848978 6.548148 5.492766 10.938654 36 H 6.015825 4.868332 4.027365 2.570664 9.722541 37 H 10.054403 8.028775 8.069396 3.351700 7.732228 38 H 11.851372 9.951215 9.796932 4.099466 5.634632 39 H 13.955136 12.179205 11.887809 5.847109 3.488654 40 H 12.498403 11.270049 10.563734 4.858514 3.489131 41 H 10.072619 8.790519 8.116168 2.463643 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132660 43 H 4.146389 2.796533 2.086434 5.127377 12.455919 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630114 4.123113 2.682687 1.560917 0.000000 16 C 5.026375 5.057853 3.890885 2.586393 1.481512 17 C 5.718682 5.738919 4.980603 3.820031 2.454177 18 C 6.263321 5.854229 5.294640 4.365500 2.817863 19 C 5.706703 4.907831 4.480994 3.867426 2.423212 20 C 4.783568 3.852574 3.153216 2.665954 1.471819 21 C 5.471939 4.789801 2.596757 1.469773 1.577297 22 C 6.610773 6.175806 3.881185 2.616044 2.671873 23 C 8.507169 8.406348 6.082103 4.783924 4.869879 24 C 8.797502 8.378407 6.036741 4.829442 4.723230 25 C 10.196539 9.648346 7.316204 6.184788 5.964150 26 C 11.282956 10.874014 8.501177 7.331711 7.179698 27 C 12.574826 12.065544 9.705556 8.582963 8.358347 28 C 12.881612 12.164927 9.877397 8.846297 8.505746 29 C 11.952936 11.092645 8.887702 7.932452 7.518604 30 C 10.587778 9.787973 7.558044 6.561105 6.185789 31 C 14.280597 13.503627 11.239729 10.244324 9.867784 32 H 1.080353 3.137429 4.463951 4.873965 5.392506 33 H 3.152731 1.080371 2.872464 4.071849 4.445287 34 H 5.138942 5.500016 4.171089 2.766597 2.224218 35 H 7.325770 6.901749 6.326231 5.358700 3.800649 36 H 5.939817 4.879370 2.758614 2.181505 2.210484 37 H 9.280000 9.329181 7.023212 5.722603 5.843347 38 H 11.212610 10.992025 8.604511 7.386493 7.348346 39 H 13.428726 13.007885 10.624269 9.478374 9.295659 40 H 12.381712 11.370669 9.270456 8.414753 7.923604 41 H 9.910435 8.972981 6.840185 5.934867 5.484503 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901834 3.166304 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635677 3.734952 4.063666 3.638049 2.650377 22 C 3.088537 4.138914 4.660747 4.591249 3.875165 23 C 4.716133 5.576580 6.321879 6.624572 6.135221 24 C 4.820736 5.567697 6.005783 6.185760 5.770142 25 C 6.076218 6.648048 6.898155 7.102431 6.836078 26 C 7.139690 7.693002 8.057001 8.377336 8.136138 27 C 8.348032 8.798340 9.029106 9.349083 9.199480 28 C 8.633297 8.990307 8.995465 9.219108 9.149655 29 C 7.788536 8.125419 7.983803 8.086934 8.024910 30 C 6.478459 6.915676 6.870024 6.947060 6.785821 31 C 9.999310 10.284457 10.206299 10.434110 10.433167 32 H 5.544830 6.156216 6.826766 6.427191 5.617209 33 H 5.554150 6.156231 6.029360 4.912740 3.902692 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390946 4.382295 3.706264 2.727275 37 H 5.538494 6.342299 7.177153 7.585978 7.140527 38 H 7.183930 7.806668 8.354483 8.744249 8.444204 39 H 9.205711 9.653536 9.956394 10.337906 10.192268 40 H 8.290901 8.543821 8.222186 8.238312 8.248153 41 H 5.939452 6.357710 6.162898 6.097729 5.930435 42 H 4.315984 5.255441 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422334 30 C 5.126359 4.131492 3.774826 2.485974 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297340 7.325367 9.051909 9.463130 10.891674 33 H 5.004941 6.456873 8.791501 8.601565 9.775757 34 H 2.958420 3.054224 4.257366 4.664336 6.007894 35 H 4.882093 5.286720 6.702721 6.299740 7.006822 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213076 2.945954 38 H 6.298303 4.843642 2.718549 2.735315 2.162841 39 H 8.231103 6.870127 5.065362 4.654246 3.406312 40 H 6.949343 6.155252 5.899427 4.635146 3.406689 41 H 4.468854 3.733025 4.043194 2.677205 2.147321 42 H 2.751393 4.143581 6.476989 6.201771 7.348564 43 H 3.087648 4.117415 6.093167 6.141806 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915080 13.234437 13.614939 12.740930 11.365926 33 H 11.059533 12.181569 12.161578 11.015704 9.766456 34 H 6.925314 8.205085 8.662664 7.960867 6.634002 35 H 8.108945 8.964941 8.855023 7.867054 6.880708 36 H 6.273096 7.337218 7.316508 6.227000 4.935310 37 H 2.908852 4.244461 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615675 9.730517 9.748895 8.657806 7.388463 43 H 8.523815 9.739696 9.983867 9.070089 7.753061 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058768 5.528115 6.131056 0.000000 35 H 9.979551 7.856273 7.020225 4.186049 0.000000 36 H 8.635684 6.862988 4.858761 3.969439 5.130726 37 H 6.626184 9.746409 9.768495 4.951864 7.500190 38 H 4.586270 11.770391 11.275303 6.808642 8.466554 39 H 2.674212 14.048110 13.162809 8.982104 9.872326 40 H 2.674195 13.215016 11.195986 8.583346 8.043632 41 H 4.599858 10.737625 8.880383 6.245578 6.217108 42 H 11.057519 5.194269 2.568165 4.799991 6.248265 43 H 11.346352 4.809668 3.514614 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626464 2.241007 0.000000 39 H 8.338373 4.694446 2.459316 0.000000 40 H 6.546160 6.338398 4.959185 4.301993 0.000000 41 H 4.127020 4.792723 4.296606 4.958213 2.482295 42 H 2.485794 7.482427 8.850064 10.701303 8.920703 43 H 3.242060 6.968857 8.560406 10.613098 9.504510 41 42 43 41 H 0.000000 42 H 6.565524 0.000000 43 H 7.117963 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047354316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3276 1784. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 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 -0.000000110 -0.000000086 -0.000001059 2 9 0.000000230 0.000001468 -0.000000057 3 9 0.000000210 0.000001244 0.000001022 4 8 0.000000044 0.000000704 -0.000000649 5 1 0.000000108 0.000001288 -0.000000994 6 7 0.000000302 0.000002417 0.000000240 7 7 0.000000228 0.000001938 -0.000000505 8 7 0.000000315 0.000001519 -0.000000002 9 7 -0.000000134 -0.000000654 0.000000050 10 7 -0.000000543 -0.000003679 0.000000656 11 6 0.000000450 0.000002581 -0.000000611 12 6 0.000000310 0.000002046 0.000000334 13 6 0.000000188 0.000000913 0.000000011 14 6 0.000000247 0.000001066 -0.000000211 15 6 -0.000000005 0.000000747 0.000000131 16 6 0.000000227 0.000000997 -0.000000153 17 6 0.000000184 0.000001323 0.000000186 18 6 0.000000181 0.000001242 0.000000785 19 6 0.000000298 0.000001089 0.000001194 20 6 0.000000350 0.000001219 0.000000810 21 6 -0.000000035 0.000000232 0.000000196 22 6 0.000000013 -0.000000299 -0.000000367 23 6 -0.000000223 -0.000000876 -0.000000922 24 6 -0.000000136 -0.000001036 -0.000000465 25 6 -0.000000238 -0.000001643 -0.000000227 26 6 -0.000000398 -0.000002017 -0.000000476 27 6 -0.000000387 -0.000002580 -0.000000450 28 6 -0.000000413 -0.000002588 0.000000346 29 6 -0.000000347 -0.000002385 0.000000639 30 6 -0.000000221 -0.000001671 0.000000457 31 6 -0.000000398 -0.000003314 0.000000262 32 1 0.000000368 0.000002797 -0.000000690 33 1 0.000000354 0.000001833 0.000000779 34 1 0.000000096 0.000001016 -0.000000591 35 1 0.000000228 0.000001123 0.000001095 36 1 0.000000008 0.000000080 0.000000410 37 1 -0.000000245 -0.000001024 -0.000001382 38 1 -0.000000373 -0.000001929 -0.000001072 39 1 -0.000000485 -0.000002864 -0.000000683 40 1 -0.000000295 -0.000002396 0.000001089 41 1 -0.000000182 -0.000001457 0.000000710 42 1 0.000000165 0.000000838 0.000000453 43 1 0.000000063 0.000000781 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000035 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 38 DE= 1.05D-11 DEPred=-9.00D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00096 0.00270 0.00488 0.00770 Eigenvalues --- 0.01053 0.01486 0.01509 0.01688 0.01792 Eigenvalues --- 0.01803 0.01877 0.01914 0.01996 0.02075 Eigenvalues --- 0.02098 0.02145 0.02151 0.02173 0.02186 Eigenvalues --- 0.02188 0.02205 0.02215 0.02238 0.02346 Eigenvalues --- 0.02438 0.02487 0.02520 0.02554 0.02663 Eigenvalues --- 0.03233 0.03279 0.04492 0.04998 0.05766 Eigenvalues --- 0.05836 0.05991 0.06592 0.06672 0.07191 Eigenvalues --- 0.07681 0.08557 0.09044 0.09536 0.12155 Eigenvalues --- 0.12909 0.14475 0.15762 0.15873 0.15968 Eigenvalues --- 0.15987 0.15999 0.16007 0.16012 0.16071 Eigenvalues --- 0.16325 0.16936 0.18090 0.19685 0.21103 Eigenvalues --- 0.21997 0.22288 0.22825 0.22902 0.23785 Eigenvalues --- 0.23875 0.24104 0.24526 0.24584 0.24947 Eigenvalues --- 0.25056 0.25919 0.26065 0.27429 0.27926 Eigenvalues --- 0.28438 0.30272 0.30419 0.31880 0.32661 Eigenvalues --- 0.33253 0.33406 0.34319 0.34623 0.34988 Eigenvalues --- 0.35075 0.35211 0.35295 0.35356 0.35432 Eigenvalues --- 0.35448 0.35492 0.35570 0.35666 0.35936 Eigenvalues --- 0.36036 0.36343 0.37813 0.39914 0.41970 Eigenvalues --- 0.42509 0.43491 0.45767 0.45885 0.46563 Eigenvalues --- 0.46697 0.46973 0.48030 0.48962 0.50266 Eigenvalues --- 0.50400 0.51120 0.52018 0.52449 0.53826 Eigenvalues --- 0.54978 0.56835 0.58087 0.59258 0.62671 Eigenvalues --- 0.65181 0.68577 1.29783 Eigenvalue 1 is 7.03D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50185 0.49732 0.48054 0.47601 0.06276 D83 D90 D78 D76 D4 1 0.06159 0.05825 -0.05080 -0.05049 -0.05048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.15471737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98937 0.01063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 3.06654 D55 -2.48426 0.00000 0.00000 0.00001 0.00001 -2.48425 D56 0.52013 0.00000 0.00000 0.00001 0.00001 0.52014 D57 1.22941 0.00000 0.00000 0.00001 0.00001 1.22942 D58 -2.04938 0.00000 0.00000 0.00001 0.00001 -2.04937 D59 -0.20650 -0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00001 0.00001 0.50801 D69 0.50609 -0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00001 0.00001 -2.43534 D71 -0.27035 0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00001 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0.01179 D91 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.491607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646959 5.300925 7.296888 2 9 0 -1.111844 7.920910 3.842918 3 9 0 3.888548 9.620317 3.883629 4 8 0 3.115293 5.624537 4.903749 5 1 0 3.257222 5.387641 3.965611 6 7 0 5.256031 7.457436 0.950117 7 7 0 4.349308 6.053438 2.457852 8 7 0 4.951161 7.088687 3.081997 9 7 0 2.054272 7.542675 8.479326 10 7 0 -0.391044 9.413506 15.446491 11 6 0 4.555386 6.320513 1.180818 12 6 0 5.483279 7.914952 2.169696 13 6 0 4.939547 7.173727 4.534404 14 6 0 3.539843 6.927038 5.063270 15 6 0 2.419488 8.005373 4.927433 16 6 0 1.063623 7.509138 4.595378 17 6 0 0.117128 8.359838 4.155114 18 6 0 0.345523 9.791176 4.256672 19 6 0 1.633128 10.179875 4.202778 20 6 0 2.658702 9.344425 4.365320 21 6 0 3.075555 7.577835 6.296613 22 6 0 2.296297 6.917806 7.364834 23 6 0 1.009160 5.522544 8.872334 24 6 0 1.323808 6.765000 9.351213 25 6 0 0.953310 7.318347 10.667585 26 6 0 0.295879 6.536055 11.626641 27 6 0 -0.053099 7.070035 12.856703 28 6 0 0.257711 8.404741 13.144173 29 6 0 0.917497 9.195940 12.197637 30 6 0 1.260807 8.651233 10.969306 31 6 0 -0.101681 8.963469 14.419469 32 1 0 4.187251 5.673314 0.398020 33 1 0 6.011097 8.818752 2.437568 34 1 0 0.834584 6.458333 4.722757 35 1 0 -0.485977 10.427100 4.555385 36 1 0 3.702760 8.371883 6.689569 37 1 0 0.445219 4.733798 9.348266 38 1 0 0.056589 5.499001 11.418422 39 1 0 -0.561387 6.461170 13.595707 40 1 0 1.155918 10.228441 12.427082 41 1 0 1.771261 9.254570 10.228284 42 1 0 5.326033 8.148689 4.820250 43 1 0 5.584859 6.391818 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944090 5.281435 0.000000 4 O 2.826277 4.926194 4.195811 0.000000 5 H 3.701064 5.051856 4.280285 0.977940 0.000000 6 N 7.612979 7.009490 3.892758 4.855254 4.168032 7 N 5.593320 5.935490 3.868820 2.772934 1.977189 8 N 5.646163 6.166980 2.860230 2.972025 2.558078 9 N 2.567003 5.627044 5.366711 4.194016 5.144403 10 N 9.353225 11.721361 12.331157 11.738828 12.701497 11 C 6.848709 6.462627 4.317241 4.051971 3.211005 12 C 6.916545 6.804069 2.896378 4.281169 3.816797 13 C 4.688266 6.136430 2.741151 2.421634 2.518700 14 C 3.349075 4.910727 2.960895 1.379203 1.911668 15 C 3.677657 3.695080 2.419857 2.480542 2.911944 16 C 3.537604 2.338464 3.597758 2.802885 3.115963 17 C 4.644144 1.341826 3.985739 4.126902 4.327823 18 C 5.576649 2.406866 3.566704 5.044921 5.287138 19 C 5.777358 3.573135 2.345608 4.841413 5.065514 20 C 5.095842 4.064027 1.349320 3.786284 4.021707 21 C 2.868058 4.865454 3.264227 2.399380 3.203673 22 C 1.743720 5.002553 4.685895 2.898316 3.849610 23 C 1.714040 5.962034 7.068932 4.493981 5.398881 24 C 2.543264 6.132687 6.680209 4.928489 5.885568 25 C 3.989077 7.155698 7.741882 6.384745 7.345208 26 C 4.700821 8.030308 9.076022 7.346920 8.293358 27 C 6.077129 9.115550 10.127022 8.682030 9.635361 28 C 6.764202 9.413985 10.020892 9.154228 10.116618 29 C 6.302428 8.691678 8.839116 8.413444 9.367161 30 C 4.986014 7.546407 7.619118 7.027872 7.980504 31 C 8.197752 10.675710 11.285269 10.585193 11.547810 32 H 7.361123 6.708161 5.274232 4.631746 3.697874 33 H 7.418476 7.315560 2.690505 4.966965 4.657388 34 H 2.936953 2.588790 4.475374 2.435078 2.754782 35 H 6.192167 2.679609 4.498736 6.012913 6.305198 36 H 3.745122 5.611347 3.076752 3.328992 4.064991 37 H 2.444169 6.549121 8.099187 5.260840 6.108015 38 H 4.422166 8.038603 9.404374 7.198082 8.111772 39 H 6.774813 9.876778 11.140314 9.474601 10.415037 40 H 7.130247 9.173621 8.990421 9.035243 9.972227 41 H 4.923398 7.131889 6.698605 6.582874 7.508814 42 H 5.270586 6.515621 2.260378 3.356440 3.554402 43 H 4.715348 6.956704 3.797956 2.586325 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182146 6.613861 6.142413 0.000000 10 N 15.679940 14.229045 13.668382 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412437 12 C 1.322247 2.198672 1.340954 7.190835 14.595431 13 C 3.609400 2.432180 1.454941 4.901361 12.349310 14 C 4.488280 2.864719 2.437908 3.775628 11.377419 15 C 4.915817 3.692301 3.264248 3.600474 10.978730 16 C 5.555797 4.181364 4.192857 4.008436 11.112575 17 C 6.123288 5.109944 5.112268 4.808232 11.351813 18 C 6.363391 5.765131 5.467652 5.079999 11.220393 19 C 5.578252 5.239263 4.671288 5.041929 11.450139 20 C 4.687266 4.162593 3.462751 4.531741 11.493392 21 C 5.775292 4.322305 3.753788 2.410081 9.955263 22 C 7.085183 5.388920 5.041845 1.300434 8.874880 23 C 9.194631 7.251484 7.177756 2.308169 7.766576 24 C 9.301627 7.561640 7.250209 1.377876 6.863506 25 C 10.628355 8.973991 8.577687 2.459861 5.388407 26 C 11.808481 10.036428 9.746179 3.743103 4.831444 27 C 13.042382 11.338023 10.981250 4.881171 3.508998 28 C 13.212706 11.681920 11.180692 5.072631 2.595989 29 C 12.179983 10.794261 10.188516 4.225090 3.509226 30 C 10.852240 9.419778 8.847029 2.838748 4.832686 31 C 14.573835 13.090449 12.553259 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168064 33 H 2.153095 3.226285 2.128820 7.334008 14.511141 34 H 5.897475 4.200835 4.476120 4.095759 11.190786 35 H 7.401859 6.848982 6.548157 5.492731 10.938582 36 H 6.015828 4.868331 4.027366 2.570667 9.722545 37 H 10.054403 8.028771 8.069396 3.351700 7.732228 38 H 11.851374 9.951213 9.796934 4.099466 5.634631 39 H 13.955137 12.179203 11.887812 5.847109 3.488654 40 H 12.498405 11.270046 10.563738 4.858514 3.489131 41 H 10.072621 8.790517 8.116171 2.463643 5.650709 42 H 3.932005 3.305298 2.070183 4.945756 12.132672 43 H 4.146388 2.796538 2.086435 5.127381 12.455932 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516484 0.000000 15 C 4.630112 4.123118 2.682686 1.560914 0.000000 16 C 5.026376 5.057863 3.890887 2.586393 1.481513 17 C 5.718690 5.738936 4.980607 3.820032 2.454177 18 C 6.263332 5.854248 5.294642 4.365498 2.817862 19 C 5.706707 4.907846 4.480993 3.867422 2.423210 20 C 4.783566 3.852583 3.153216 2.665953 1.471820 21 C 5.471939 4.789804 2.596757 1.469774 1.577297 22 C 6.610771 6.175809 3.881185 2.616045 2.671872 23 C 8.507167 8.406350 6.082104 4.783924 4.869878 24 C 8.797501 8.378411 6.036744 4.829443 4.723227 25 C 10.196537 9.648351 7.316208 6.184789 5.964145 26 C 11.282955 10.874019 8.501182 7.331712 7.179693 27 C 12.574824 12.065550 9.705562 8.582964 8.358341 28 C 12.881610 12.164933 9.877404 8.846298 8.505739 29 C 11.952934 11.092651 8.887709 7.932453 7.518597 30 C 10.587776 9.787978 7.558050 6.561106 6.185783 31 C 14.280594 13.503633 11.239736 10.244326 9.867775 32 H 1.080353 3.137430 4.463952 4.873964 5.392501 33 H 3.152731 1.080371 2.872463 4.071853 4.445297 34 H 5.138939 5.500021 4.171089 2.766597 2.224218 35 H 7.325783 6.901769 6.326230 5.358695 3.800646 36 H 5.939817 4.879374 2.758615 2.181506 2.210484 37 H 9.279997 9.329183 7.023212 5.722603 5.843347 38 H 11.212608 10.992030 8.604515 7.386494 7.348342 39 H 13.428724 13.007890 10.624275 9.478376 9.295653 40 H 12.381710 11.370675 9.270463 8.414754 7.923596 41 H 9.910433 8.972987 6.840191 5.934868 5.484497 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901836 3.166301 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635677 3.734949 4.063658 3.638042 2.650377 22 C 3.088534 4.138905 4.660735 4.591240 3.875164 23 C 4.716129 5.576569 6.321865 6.624562 6.135221 24 C 4.820727 5.567678 6.005759 6.185745 5.770139 25 C 6.076205 6.648021 6.898122 7.102409 6.836073 26 C 7.139676 7.692974 8.056967 8.377315 8.136132 27 C 8.348016 8.798308 9.029067 9.349058 9.199472 28 C 8.633279 8.990271 8.995421 9.219079 9.149646 29 C 7.788517 8.125383 7.983758 8.086905 8.024901 30 C 6.478443 6.915644 6.869984 6.947034 6.785813 31 C 9.999289 10.284417 10.206250 10.434078 10.433156 32 H 5.544827 6.156222 6.826775 6.427193 5.617204 33 H 5.554163 6.156252 6.029385 4.912762 3.902706 34 H 1.082994 2.110138 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331264 36 H 3.477788 4.390941 4.382285 3.706257 2.727275 37 H 5.538491 6.342290 7.177140 7.585969 7.140527 38 H 7.183919 7.806644 8.354455 8.744231 8.444200 39 H 9.205695 9.653503 9.956355 10.337881 10.192260 40 H 8.290882 8.543783 8.222138 8.238281 8.248142 41 H 5.939437 6.357680 6.162858 6.097704 5.930427 42 H 4.315985 5.255443 5.274549 4.259639 2.958276 43 H 4.670259 5.864392 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267535 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131492 3.774826 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705480 4.230374 32 H 6.297338 7.325365 9.051906 9.463126 10.891670 33 H 5.004948 6.456879 8.791506 8.601573 9.775766 34 H 2.958422 3.054225 4.257366 4.664332 6.007886 35 H 4.882080 5.286701 6.702698 6.299704 7.006774 36 H 1.085501 2.132712 4.487614 3.914822 4.949143 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298304 4.843642 2.718549 2.735315 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949343 6.155252 5.899427 4.635146 3.406689 41 H 4.468854 3.733025 4.043194 2.677205 2.147322 42 H 2.751394 4.143583 6.476991 6.201776 7.348571 43 H 3.087647 4.117415 6.093166 6.141809 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234432 13.614933 12.740925 11.365921 33 H 11.059542 12.181578 12.161589 11.015715 9.766466 34 H 6.925305 8.205074 8.662652 7.960854 6.633992 35 H 8.108896 8.964885 8.854959 7.866989 6.880651 36 H 6.273100 7.337222 7.316512 6.227003 4.935313 37 H 2.908852 4.244461 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615683 9.730526 9.748904 8.657815 7.388471 43 H 8.523823 9.739706 9.983877 9.070099 7.753069 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451875 4.168927 0.000000 34 H 10.058753 5.528108 6.131064 0.000000 35 H 9.979482 7.856286 7.020250 4.186050 0.000000 36 H 8.635687 6.862988 4.858768 3.969440 5.130709 37 H 6.626184 9.746405 9.768499 4.951864 7.500168 38 H 4.586270 11.770387 11.275311 6.808636 8.466512 39 H 2.674212 14.048104 13.162819 8.982092 9.872270 40 H 2.674194 13.215010 11.195998 8.583332 8.043563 41 H 4.599857 10.737620 8.880394 6.245569 6.217052 42 H 11.057529 5.194269 2.568164 4.799992 6.248261 43 H 11.346364 4.809672 3.514609 4.755877 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626467 2.241007 0.000000 39 H 8.338376 4.694446 2.459316 0.000000 40 H 6.546164 6.338398 4.959185 4.301993 0.000000 41 H 4.127024 4.792723 4.296607 4.958213 2.482294 42 H 2.485797 7.482429 8.850071 10.701312 8.920713 43 H 3.242059 6.968857 8.560413 10.613108 9.504521 41 42 43 41 H 0.000000 42 H 6.565531 0.000000 43 H 7.117971 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052620689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3184 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000126 -0.000001148 2 9 0.000000124 0.000001444 -0.000000085 3 9 0.000000280 0.000001322 0.000000980 4 8 0.000000116 0.000000950 -0.000000520 5 1 0.000000176 0.000001294 -0.000000988 6 7 0.000000419 0.000002535 0.000000109 7 7 0.000000228 0.000001875 -0.000000463 8 7 0.000000393 0.000001510 0.000000071 9 7 -0.000000152 -0.000000677 0.000000026 10 7 -0.000000467 -0.000003682 0.000000662 11 6 0.000000580 0.000002774 -0.000000441 12 6 0.000000070 0.000001858 0.000000064 13 6 0.000000108 0.000000970 -0.000000068 14 6 0.000000149 0.000000441 -0.000000113 15 6 -0.000000080 0.000001179 0.000000014 16 6 0.000000191 0.000000996 -0.000000090 17 6 0.000000434 0.000001248 0.000000329 18 6 0.000000065 0.000001036 0.000000713 19 6 0.000000333 0.000001736 0.000001100 20 6 0.000000252 0.000000604 0.000001084 21 6 -0.000000022 0.000000176 0.000000047 22 6 -0.000000089 -0.000000347 -0.000000226 23 6 -0.000000213 -0.000000828 -0.000001048 24 6 -0.000000045 -0.000000918 -0.000000423 25 6 -0.000000273 -0.000001607 -0.000000201 26 6 -0.000000359 -0.000002000 -0.000000589 27 6 -0.000000415 -0.000002590 -0.000000412 28 6 -0.000000378 -0.000002634 0.000000302 29 6 -0.000000303 -0.000002326 0.000000604 30 6 -0.000000242 -0.000001770 0.000000382 31 6 -0.000000542 -0.000003264 0.000000452 32 1 0.000000397 0.000002801 -0.000000672 33 1 0.000000338 0.000001821 0.000000799 34 1 0.000000104 0.000001120 -0.000000599 35 1 0.000000216 0.000001113 0.000001003 36 1 0.000000011 0.000000064 0.000000454 37 1 -0.000000229 -0.000001030 -0.000001373 38 1 -0.000000358 -0.000001919 -0.000001080 39 1 -0.000000477 -0.000002850 -0.000000660 40 1 -0.000000287 -0.000002408 0.000001118 41 1 -0.000000168 -0.000001478 0.000000694 42 1 0.000000129 0.000000842 0.000000466 43 1 0.000000103 0.000000746 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000082 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 39 DE= -1.36D-12 DEPred=-2.49D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00100 0.00236 0.00391 0.00828 Eigenvalues --- 0.01152 0.01501 0.01512 0.01685 0.01802 Eigenvalues --- 0.01827 0.01877 0.01913 0.01971 0.02075 Eigenvalues --- 0.02097 0.02144 0.02150 0.02165 0.02183 Eigenvalues --- 0.02189 0.02205 0.02212 0.02238 0.02359 Eigenvalues --- 0.02438 0.02498 0.02523 0.02550 0.02663 Eigenvalues --- 0.03227 0.03340 0.04345 0.05020 0.05823 Eigenvalues --- 0.05881 0.06017 0.06590 0.06617 0.07191 Eigenvalues --- 0.07927 0.08526 0.09161 0.09837 0.11988 Eigenvalues --- 0.12844 0.14547 0.15621 0.15766 0.15920 Eigenvalues --- 0.15988 0.15999 0.16006 0.16010 0.16088 Eigenvalues --- 0.16359 0.16980 0.18053 0.19809 0.21021 Eigenvalues --- 0.21923 0.22323 0.22631 0.22801 0.23593 Eigenvalues --- 0.23857 0.24110 0.24516 0.24612 0.24938 Eigenvalues --- 0.25073 0.26038 0.26062 0.27623 0.27955 Eigenvalues --- 0.29559 0.29878 0.30709 0.31801 0.32570 Eigenvalues --- 0.33119 0.33727 0.34218 0.34593 0.34970 Eigenvalues --- 0.35013 0.35224 0.35295 0.35372 0.35411 Eigenvalues --- 0.35434 0.35450 0.35586 0.35664 0.35940 Eigenvalues --- 0.36040 0.36168 0.38002 0.39882 0.41859 Eigenvalues --- 0.42496 0.42798 0.45750 0.45933 0.46399 Eigenvalues --- 0.46647 0.47329 0.47989 0.49122 0.49588 Eigenvalues --- 0.50512 0.51013 0.52121 0.52427 0.53862 Eigenvalues --- 0.55119 0.56870 0.58021 0.59365 0.63203 Eigenvalues --- 0.65316 0.68815 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.14150369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07959 0.92041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.281108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646948 5.300929 7.296885 2 9 0 -1.111843 7.920903 3.842900 3 9 0 3.888546 9.620320 3.883637 4 8 0 3.115293 5.624537 4.903751 5 1 0 3.257229 5.387639 3.965615 6 7 0 5.256029 7.457439 0.950120 7 7 0 4.349319 6.053434 2.457857 8 7 0 4.951163 7.088688 3.082001 9 7 0 2.054268 7.542676 8.479326 10 7 0 -0.391028 9.413502 15.446500 11 6 0 4.555395 6.320510 1.180822 12 6 0 5.483273 7.914959 2.169699 13 6 0 4.939546 7.173730 4.534408 14 6 0 3.539841 6.927039 5.063272 15 6 0 2.419485 8.005373 4.927430 16 6 0 1.063622 7.509135 4.595371 17 6 0 0.117128 8.359833 4.155100 18 6 0 0.345519 9.791172 4.256655 19 6 0 1.633124 10.179875 4.202770 20 6 0 2.658697 9.344425 4.365319 21 6 0 3.075550 7.577837 6.296613 22 6 0 2.296290 6.917808 7.364833 23 6 0 1.009152 5.522547 8.872333 24 6 0 1.323804 6.765001 9.351213 25 6 0 0.953309 7.318348 10.667586 26 6 0 0.295872 6.536058 11.626640 27 6 0 -0.053102 7.070037 12.856704 28 6 0 0.257719 8.404739 13.144178 29 6 0 0.917511 9.195936 12.197645 30 6 0 1.260817 8.651230 10.969312 31 6 0 -0.101669 8.963466 14.419476 32 1 0 4.187266 5.673307 0.398024 33 1 0 6.011082 8.818763 2.437571 34 1 0 0.834584 6.458330 4.722751 35 1 0 -0.485985 10.427094 4.555359 36 1 0 3.702751 8.371887 6.689569 37 1 0 0.445211 4.733802 9.348265 38 1 0 0.056573 5.499007 11.418417 39 1 0 -0.561396 6.461174 13.595706 40 1 0 1.155940 10.228434 12.427094 41 1 0 1.771276 9.254565 10.228292 42 1 0 5.326030 8.148693 4.820254 43 1 0 5.584858 6.391822 4.943725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944087 5.281436 0.000000 4 O 2.826278 4.926193 4.195812 0.000000 5 H 3.701066 5.051858 4.280289 0.977940 0.000000 6 N 7.612978 7.009477 3.892761 4.855253 4.168031 7 N 5.593324 5.935493 3.868830 2.772936 1.977190 8 N 5.646165 6.166976 2.860234 2.972025 2.558077 9 N 2.567004 5.627056 5.366707 4.194015 5.144403 10 N 9.353225 11.721388 12.331152 11.738828 12.701499 11 C 6.848710 6.462623 4.317250 4.051971 3.211005 12 C 6.916544 6.804056 2.896376 4.281168 3.816796 13 C 4.688269 6.136428 2.741151 2.421634 2.518698 14 C 3.349076 4.910727 2.960895 1.379202 1.911668 15 C 3.677655 3.695080 2.419856 2.480542 2.911947 16 C 3.537602 2.338464 3.597758 2.802884 3.115967 17 C 4.644142 1.341826 3.985740 4.126902 4.327826 18 C 5.576648 2.406866 3.566704 5.044920 5.287141 19 C 5.777357 3.573136 2.345608 4.841415 5.065519 20 C 5.095839 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865455 3.264223 2.399379 3.203674 22 C 1.743720 5.002557 4.685892 2.898316 3.849611 23 C 1.714040 5.962040 7.068928 4.493981 5.398882 24 C 2.543265 6.132699 6.680205 4.928489 5.885570 25 C 3.989078 7.155716 7.741877 6.384744 7.345210 26 C 4.700822 8.030321 9.076017 7.346920 8.293359 27 C 6.077129 9.115567 10.127017 8.682030 9.635363 28 C 6.764202 9.414009 10.020887 9.154228 10.116619 29 C 6.302429 8.691706 8.839111 8.413443 9.367162 30 C 4.986014 7.546433 7.619114 7.027871 7.980505 31 C 8.197752 10.675736 11.285264 10.585193 11.547812 32 H 7.361125 6.708160 5.274243 4.631747 3.697875 33 H 7.418474 7.315543 2.690494 4.966963 4.657385 34 H 2.936951 2.588790 4.475375 2.435078 2.754786 35 H 6.192168 2.679606 4.498736 6.012914 6.305201 36 H 3.745123 5.611348 3.076745 3.328991 4.064991 37 H 2.444169 6.549127 8.099184 5.260841 6.108017 38 H 4.422166 8.038609 9.404369 7.198083 8.111773 39 H 6.774813 9.876792 11.140308 9.474601 10.415038 40 H 7.130248 9.173653 8.990416 9.035242 9.972228 41 H 4.923398 7.131918 6.698601 6.582873 7.508815 42 H 5.270588 6.515620 2.260376 3.356440 3.554400 43 H 4.715352 6.956702 3.797955 2.586325 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142412 0.000000 10 N 15.679938 14.229048 13.668379 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412438 12 C 1.322247 2.198672 1.340954 7.190831 14.595426 13 C 3.609400 2.432179 1.454941 4.901359 12.349305 14 C 4.488278 2.864722 2.437908 3.775627 11.377418 15 C 4.915813 3.692306 3.264249 3.600477 10.978735 16 C 5.555790 4.181368 4.192856 4.008443 11.112588 17 C 6.123277 5.109947 5.112265 4.808242 11.351834 18 C 6.363379 5.765135 5.467649 5.080010 11.220416 19 C 5.578246 5.239270 4.671289 5.041935 11.450152 20 C 4.687263 4.162600 3.462752 4.531742 11.493396 21 C 5.775290 4.322308 3.753788 2.410081 9.955263 22 C 7.085182 5.388923 5.041845 1.300434 8.874880 23 C 9.194630 7.251487 7.177757 2.308169 7.766577 24 C 9.301625 7.561642 7.250209 1.377876 6.863507 25 C 10.628353 8.973993 8.577686 2.459861 5.388407 26 C 11.808479 10.036431 9.746178 3.743103 4.831444 27 C 13.042380 11.338025 10.981249 4.881171 3.508998 28 C 13.212704 11.681922 11.180690 5.072632 2.595989 29 C 12.179981 10.794263 10.188514 4.225090 3.509226 30 C 10.852238 9.419781 8.847026 2.838748 4.832686 31 C 14.573833 13.090452 12.553257 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564558 16.168069 33 H 2.153095 3.226285 2.128820 7.334001 14.511132 34 H 5.897469 4.200840 4.476119 4.095765 11.190797 35 H 7.401846 6.848985 6.548154 5.492747 10.938616 36 H 6.015826 4.868333 4.027367 2.570664 9.722542 37 H 10.054402 8.028774 8.069397 3.351700 7.732228 38 H 11.851373 9.951216 9.796935 4.099467 5.634631 39 H 13.955136 12.179206 11.887812 5.847109 3.488654 40 H 12.498402 11.270048 10.563734 4.858514 3.489131 41 H 10.072618 8.790518 8.116168 2.463642 5.650709 42 H 3.932006 3.305298 2.070183 4.945754 12.132666 43 H 4.146389 2.796534 2.086434 5.127378 12.455924 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630113 4.123112 2.682686 1.560916 0.000000 16 C 5.026375 5.057854 3.890886 2.586393 1.481512 17 C 5.718688 5.738924 4.980606 3.820032 2.454177 18 C 6.263330 5.854235 5.294641 4.365499 2.817862 19 C 5.706709 4.907837 4.480995 3.867425 2.423211 20 C 4.783570 3.852577 3.153217 2.665953 1.471819 21 C 5.471940 4.789801 2.596757 1.469774 1.577298 22 C 6.610772 6.175806 3.881186 2.616045 2.671873 23 C 8.507168 8.406348 6.082104 4.783924 4.869879 24 C 8.797502 8.378408 6.036742 4.829443 4.723229 25 C 10.196538 9.648347 7.316206 6.184789 5.964148 26 C 11.282956 10.874016 8.501181 7.331712 7.179695 27 C 12.574826 12.065546 9.705560 8.582964 8.358344 28 C 12.881612 12.164929 9.877400 8.846297 8.505743 29 C 11.952935 11.092645 8.887704 7.932452 7.518603 30 C 10.587778 9.787973 7.558045 6.561105 6.185788 31 C 14.280596 13.503629 11.239732 10.244325 9.867780 32 H 1.080353 3.137430 4.463951 4.873965 5.392504 33 H 3.152731 1.080371 2.872464 4.071849 4.445287 34 H 5.138939 5.500014 4.171089 2.766598 2.224218 35 H 7.325780 6.901756 6.326232 5.358698 3.800648 36 H 5.939818 4.879372 2.758616 2.181506 2.210484 37 H 9.279998 9.329182 7.023212 5.722603 5.843348 38 H 11.212610 10.992028 8.604516 7.386495 7.348342 39 H 13.428725 13.007887 10.624275 9.478376 9.295655 40 H 12.381711 11.370669 9.270457 8.414753 7.923603 41 H 9.910434 8.972981 6.840184 5.934866 5.484504 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901835 3.166305 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734950 4.063661 3.638045 2.650376 22 C 3.088537 4.138909 4.660740 4.591243 3.875164 23 C 4.716132 5.576574 6.321870 6.624565 6.135220 24 C 4.820733 5.567688 6.005770 6.185750 5.770139 25 C 6.076214 6.648035 6.898138 7.102418 6.836074 26 C 7.139682 7.692984 8.056979 8.377320 8.136132 27 C 8.348024 8.798321 9.029081 9.349065 9.199473 28 C 8.633290 8.990290 8.995442 9.219091 9.149649 29 C 7.788531 8.125405 7.983784 8.086919 8.024905 30 C 6.478457 6.915665 6.870007 6.947047 6.785817 31 C 9.999301 10.284438 10.206273 10.434090 10.433160 32 H 5.544829 6.156222 6.826775 6.427198 5.617211 33 H 5.554150 6.156235 6.029366 4.912746 3.902694 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390942 4.382288 3.706258 2.727273 37 H 5.538493 6.342294 7.177145 7.585971 7.140526 38 H 7.183922 7.806649 8.354460 8.744233 8.444198 39 H 9.205701 9.653514 9.956367 10.337886 10.192260 40 H 8.290898 8.543809 8.222168 8.238298 8.248149 41 H 5.939453 6.357704 6.162886 6.097720 5.930433 42 H 4.315985 5.255442 5.274549 4.259640 2.958277 43 H 4.670259 5.864391 6.283178 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517877 4.955793 3.765195 2.422333 30 C 5.126358 4.131492 3.774827 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297340 7.325367 9.051908 9.463128 10.891673 33 H 5.004943 6.456874 8.791502 8.601567 9.775759 34 H 2.958423 3.054227 4.257369 4.664338 6.007894 35 H 4.882086 5.286709 6.702707 6.299721 7.006797 36 H 1.085501 2.132712 4.487613 3.914820 4.949141 37 H 4.931510 3.482869 1.080120 2.213076 2.945954 38 H 6.298304 4.843642 2.718549 2.735315 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899427 4.635146 3.406689 41 H 4.468853 3.733024 4.043194 2.677205 2.147321 42 H 2.751394 4.143583 6.476991 6.201774 7.348568 43 H 3.087648 4.117415 6.093167 6.141808 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915078 13.234435 13.614937 12.740928 11.365925 33 H 11.059537 12.181572 12.161581 11.015706 9.766458 34 H 6.925311 8.205081 8.662662 7.960867 6.634004 35 H 8.108914 8.964906 8.854989 7.867026 6.880684 36 H 6.273098 7.337220 7.316509 6.226999 4.935309 37 H 2.908852 4.244461 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615681 9.730523 9.748900 8.657808 7.388464 43 H 8.523822 9.739703 9.983871 9.070091 7.753061 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058765 5.528110 6.131055 0.000000 35 H 9.979515 7.856284 7.020231 4.186050 0.000000 36 H 8.635684 6.862989 4.858763 3.969440 5.130716 37 H 6.626184 9.746407 9.768496 4.951867 7.500177 38 H 4.586270 11.770389 11.275307 6.808638 8.466522 39 H 2.674212 14.048107 13.162814 8.982098 9.872289 40 H 2.674194 13.215015 11.195988 8.583347 8.043606 41 H 4.599858 10.737624 8.880383 6.245583 6.217091 42 H 11.057524 5.194269 2.568165 4.799992 6.248264 43 H 11.346357 4.809669 3.514615 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626466 2.241006 0.000000 39 H 8.338375 4.694446 2.459316 0.000000 40 H 6.546159 6.338399 4.959185 4.301993 0.000000 41 H 4.127018 4.792723 4.296606 4.958213 2.482295 42 H 2.485797 7.482429 8.850071 10.701310 8.920705 43 H 3.242061 6.968858 8.560415 10.613106 9.504510 41 42 43 41 H 0.000000 42 H 6.565523 0.000000 43 H 7.117960 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049426544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2471 2414. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000090 -0.000000172 -0.000001054 2 9 0.000000225 0.000001453 -0.000000059 3 9 0.000000275 0.000001239 0.000000992 4 8 0.000000079 0.000000796 -0.000000744 5 1 0.000000090 0.000001326 -0.000000880 6 7 0.000000455 0.000002518 0.000000036 7 7 0.000000180 0.000002000 -0.000000480 8 7 0.000000237 0.000001501 -0.000000131 9 7 -0.000000124 -0.000000609 0.000000084 10 7 -0.000000549 -0.000003664 0.000000677 11 6 0.000000375 0.000002532 -0.000000386 12 6 0.000000290 0.000001965 0.000000432 13 6 0.000000171 0.000000952 0.000000012 14 6 0.000000280 0.000000765 -0.000000215 15 6 0.000000104 0.000000834 0.000000300 16 6 0.000000147 0.000001040 -0.000000145 17 6 0.000000200 0.000001307 0.000000180 18 6 0.000000231 0.000001296 0.000000867 19 6 0.000000187 0.000001140 0.000001118 20 6 0.000000295 0.000001171 0.000000781 21 6 -0.000000046 0.000000239 -0.000000022 22 6 -0.000000063 -0.000000288 -0.000000313 23 6 -0.000000229 -0.000000824 -0.000000959 24 6 -0.000000150 -0.000001066 -0.000000484 25 6 -0.000000269 -0.000001622 -0.000000214 26 6 -0.000000352 -0.000002076 -0.000000564 27 6 -0.000000427 -0.000002569 -0.000000359 28 6 -0.000000411 -0.000002660 0.000000273 29 6 -0.000000328 -0.000002262 0.000000635 30 6 -0.000000237 -0.000001724 0.000000408 31 6 -0.000000416 -0.000003299 0.000000338 32 1 0.000000372 0.000002814 -0.000000691 33 1 0.000000373 0.000001825 0.000000799 34 1 0.000000105 0.000000996 -0.000000584 35 1 0.000000257 0.000001093 0.000001082 36 1 0.000000048 0.000000062 0.000000437 37 1 -0.000000223 -0.000001025 -0.000001401 38 1 -0.000000338 -0.000001910 -0.000001053 39 1 -0.000000464 -0.000002873 -0.000000685 40 1 -0.000000303 -0.000002407 0.000001078 41 1 -0.000000182 -0.000001447 0.000000714 42 1 0.000000142 0.000000839 0.000000460 43 1 0.000000085 0.000000796 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000039 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 40 DE= 8.64D-12 DEPred=-1.28D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00153 0.00242 0.00503 0.00808 Eigenvalues --- 0.01169 0.01497 0.01510 0.01696 0.01787 Eigenvalues --- 0.01807 0.01878 0.01917 0.01994 0.02077 Eigenvalues --- 0.02099 0.02140 0.02148 0.02160 0.02183 Eigenvalues --- 0.02192 0.02205 0.02212 0.02238 0.02346 Eigenvalues --- 0.02455 0.02483 0.02519 0.02553 0.02656 Eigenvalues --- 0.03239 0.03327 0.04377 0.04975 0.05809 Eigenvalues --- 0.05849 0.06004 0.06600 0.06645 0.07191 Eigenvalues --- 0.07674 0.08399 0.09104 0.09887 0.12321 Eigenvalues --- 0.12895 0.14385 0.15730 0.15785 0.15921 Eigenvalues --- 0.15985 0.15999 0.16005 0.16010 0.16072 Eigenvalues --- 0.16328 0.16930 0.18066 0.19565 0.21086 Eigenvalues --- 0.21983 0.22394 0.22743 0.22820 0.23728 Eigenvalues --- 0.23874 0.24088 0.24531 0.24606 0.24983 Eigenvalues --- 0.25091 0.25919 0.26020 0.27464 0.27958 Eigenvalues --- 0.28356 0.29754 0.30429 0.31954 0.32368 Eigenvalues --- 0.32680 0.33409 0.34227 0.34608 0.34977 Eigenvalues --- 0.35033 0.35212 0.35280 0.35331 0.35419 Eigenvalues --- 0.35434 0.35451 0.35565 0.35661 0.35928 Eigenvalues --- 0.36040 0.36168 0.37774 0.40007 0.41942 Eigenvalues --- 0.42499 0.42990 0.45694 0.45791 0.46377 Eigenvalues --- 0.46552 0.47273 0.48036 0.49005 0.49581 Eigenvalues --- 0.50467 0.50909 0.51959 0.52339 0.53842 Eigenvalues --- 0.54947 0.56778 0.57729 0.58897 0.62638 Eigenvalues --- 0.65015 0.67239 1.29505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.52650635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01553 1.01553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 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0.00001 0.00001 -0.86411 D37 2.91928 0.00000 -0.00000 0.00001 0.00001 2.91929 D38 1.61520 0.00000 -0.00000 0.00001 0.00001 1.61521 D39 -0.03992 -0.00000 0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56012 -0.00000 0.00000 -0.00000 0.00000 -2.56012 D41 2.45096 -0.00000 0.00000 -0.00001 -0.00001 2.45095 D42 -0.06924 -0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 0.00000 -0.00000 0.00001 0.00001 0.07407 D44 2.66947 0.00000 -0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 -0.00000 0.00000 0.00000 -2.39734 D46 0.19806 0.00000 0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 -0.00000 0.00003 0.00003 -2.87005 D48 0.28659 0.00000 -0.00000 0.00003 0.00003 0.28662 D49 -0.28107 -0.00000 -0.00000 0.00002 0.00002 -0.28105 D50 2.87561 -0.00000 -0.00000 0.00002 0.00002 2.87562 D51 2.29942 -0.00000 -0.00000 0.00004 0.00003 2.29945 D52 -0.82710 -0.00000 -0.00000 0.00003 0.00003 -0.82707 D53 0.06214 0.00000 0.00000 -0.00004 -0.00004 0.06210 D54 3.06654 0.00000 0.00000 -0.00003 -0.00003 3.06651 D55 -2.48426 0.00000 0.00000 -0.00003 -0.00003 -2.48429 D56 0.52014 0.00000 0.00000 -0.00002 -0.00002 0.52012 D57 1.22942 0.00000 0.00000 -0.00005 -0.00004 1.22938 D58 -2.04937 0.00000 0.00000 -0.00004 -0.00003 -2.04940 D59 -0.20650 0.00000 0.00000 -0.00002 -0.00001 -0.20651 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55852 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50801 -0.00000 0.00000 -0.00002 -0.00001 0.50799 D69 0.50609 0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 0.00000 0.00000 -0.00002 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00000 0.00001 0.00001 -0.27034 D72 2.65605 -0.00000 -0.00001 0.00002 0.00001 2.65606 D73 2.74673 -0.00000 -0.00000 0.00002 0.00002 2.74675 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25209 D75 -0.11271 0.00000 0.00001 -0.00003 -0.00002 -0.11273 D76 3.01564 0.00000 0.00001 -0.00003 -0.00002 3.01562 D77 1.20685 0.00000 0.00001 -0.00002 -0.00001 1.20684 D78 -1.94798 0.00000 0.00001 -0.00002 -0.00002 -1.94800 D79 -2.73001 0.00000 0.00001 -0.00002 -0.00002 -2.73003 D80 0.39834 0.00000 0.00001 -0.00002 -0.00002 0.39832 D81 0.00815 -0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D83 -3.13247 0.00000 0.00000 -0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06006 0.00000 0.00001 0.00001 0.00002 -3.06005 D86 0.08285 0.00000 0.00001 0.00001 0.00001 0.08286 D87 0.08773 0.00000 0.00001 0.00001 0.00002 0.08774 D88 -3.05254 0.00000 0.00001 0.00001 0.00001 -3.05253 D89 -3.13544 0.00000 0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.13654 -0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.706918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646904 5.300945 7.296878 2 9 0 -1.111824 7.920882 3.842810 3 9 0 3.888563 9.620327 3.883684 4 8 0 3.115282 5.624540 4.903759 5 1 0 3.257231 5.387637 3.965625 6 7 0 5.256028 7.457453 0.950138 7 7 0 4.349334 6.053431 2.457870 8 7 0 4.951164 7.088691 3.082018 9 7 0 2.054254 7.542681 8.479330 10 7 0 -0.390968 9.413480 15.446537 11 6 0 4.555408 6.320514 1.180837 12 6 0 5.483263 7.914972 2.169719 13 6 0 4.939540 7.173728 4.534425 14 6 0 3.539832 6.927040 5.063281 15 6 0 2.419473 8.005378 4.927427 16 6 0 1.063620 7.509133 4.595347 17 6 0 0.117137 8.359822 4.155033 18 6 0 0.345521 9.791161 4.256565 19 6 0 1.633127 10.179875 4.202717 20 6 0 2.658695 9.344426 4.365314 21 6 0 3.075529 7.577842 6.296614 22 6 0 2.296264 6.917815 7.364833 23 6 0 1.009116 5.522561 8.872328 24 6 0 1.323786 6.765009 9.351216 25 6 0 0.953306 7.318350 10.667596 26 6 0 0.295882 6.536054 11.626654 27 6 0 -0.053077 7.070028 12.856725 28 6 0 0.257747 8.404729 13.144202 29 6 0 0.917526 9.195931 12.197664 30 6 0 1.260817 8.651230 10.969324 31 6 0 -0.101624 8.963449 14.419507 32 1 0 4.187289 5.673309 0.398036 33 1 0 6.011062 8.818782 2.437595 34 1 0 0.834578 6.458331 4.722743 35 1 0 -0.485998 10.427087 4.555222 36 1 0 3.702728 8.371893 6.689573 37 1 0 0.445167 4.733821 9.348258 38 1 0 0.056584 5.499004 11.418431 39 1 0 -0.561359 6.461161 13.595731 40 1 0 1.155957 10.228428 12.427114 41 1 0 1.771266 9.254570 10.228299 42 1 0 5.326026 8.148688 4.820278 43 1 0 5.584847 6.391815 4.943742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138603 0.000000 3 F 5.944072 5.281445 0.000000 4 O 2.826281 4.926179 4.195811 0.000000 5 H 3.701069 5.051837 4.280298 0.977940 0.000000 6 N 7.612976 7.009412 3.892772 4.855253 4.168031 7 N 5.593332 5.935460 3.868850 2.772942 1.977194 8 N 5.646169 6.166942 2.860239 2.972027 2.558077 9 N 2.567004 5.627114 5.366681 4.194014 5.144404 10 N 9.353225 11.721518 12.331129 11.738826 12.701500 11 C 6.848714 6.462570 4.317271 4.051974 3.211008 12 C 6.916542 6.804002 2.896374 4.281166 3.816794 13 C 4.688274 6.136414 2.741142 2.421633 2.518694 14 C 3.349077 4.910721 2.960888 1.379201 1.911667 15 C 3.677651 3.695077 2.419852 2.480545 2.911953 16 C 3.537596 2.338463 3.597764 2.802878 3.115962 17 C 4.644147 1.341826 3.985745 4.126892 4.327811 18 C 5.576660 2.406864 3.566703 5.044915 5.287128 19 C 5.777368 3.573141 2.345607 4.841417 5.065517 20 C 5.095834 4.064025 1.349320 3.786284 4.021712 21 C 2.868058 4.865466 3.264200 2.399378 3.203673 22 C 1.743720 5.002585 4.685870 2.898316 3.849612 23 C 1.714040 5.962079 7.068909 4.493983 5.398885 24 C 2.543265 6.132763 6.680182 4.928489 5.885571 25 C 3.989078 7.155803 7.741853 6.384743 7.345211 26 C 4.700821 8.030419 9.075995 7.346917 8.293360 27 C 6.077129 9.115677 10.126994 8.682028 9.635364 28 C 6.764202 9.414124 10.020863 9.154226 10.116621 29 C 6.302429 8.691812 8.839085 8.413442 9.367165 30 C 4.986014 7.546525 7.619087 7.027871 7.980508 31 C 8.197752 10.675860 11.285241 10.585191 11.547813 32 H 7.361129 6.708104 5.274270 4.631751 3.697879 33 H 7.418469 7.315488 2.690474 4.966959 4.657382 34 H 2.936935 2.588787 4.475384 2.435075 2.754788 35 H 6.192195 2.679599 4.498735 6.012916 6.305191 36 H 3.745124 5.611362 3.076708 3.328989 4.064989 37 H 2.444169 6.549164 8.099166 5.260843 6.108021 38 H 4.422165 8.038701 9.404349 7.198079 8.111772 39 H 6.774813 9.876906 11.140287 9.474598 10.415039 40 H 7.130248 9.173760 8.990390 9.035242 9.972231 41 H 4.923398 7.131999 6.698572 6.582874 7.508818 42 H 5.270591 6.515617 2.260360 3.356438 3.554398 43 H 4.715362 6.956688 3.797945 2.586321 2.717146 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182136 6.613867 6.142408 0.000000 10 N 15.679930 14.229051 13.668371 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412440 12 C 1.322247 2.198672 1.340954 7.190820 14.595411 13 C 3.609401 2.432178 1.454941 4.901354 12.349291 14 C 4.488275 2.864726 2.437908 3.775625 11.377415 15 C 4.915801 3.692313 3.264248 3.600484 10.978752 16 C 5.555763 4.181363 4.192843 4.008467 11.112637 17 C 6.123220 5.109921 5.112236 4.808294 11.351935 18 C 6.363311 5.765106 5.467618 5.080077 11.220541 19 C 5.578195 5.239257 4.671269 5.041980 11.450232 20 C 4.687241 4.162601 3.462745 4.531750 11.493421 21 C 5.775281 4.322310 3.753786 2.410080 9.955263 22 C 7.085176 5.388928 5.041845 1.300434 8.874881 23 C 9.194627 7.251494 7.177758 2.308169 7.766576 24 C 9.301619 7.561647 7.250206 1.377876 6.863507 25 C 10.628346 8.973997 8.577681 2.459861 5.388407 26 C 11.808472 10.036434 9.746172 3.743103 4.831444 27 C 13.042373 11.338028 10.981242 4.881171 3.508998 28 C 13.212696 11.681925 11.180683 5.072632 2.595989 29 C 12.179972 10.794267 10.188508 4.225091 3.509226 30 C 10.852230 9.419785 8.847021 2.838749 4.832686 31 C 14.573825 13.090455 12.553249 6.477044 1.158032 32 H 2.151787 2.100873 3.128989 8.564561 16.168077 33 H 2.153095 3.226285 2.128820 7.333984 14.511107 34 H 5.897458 4.200846 4.476116 4.095775 11.190828 35 H 7.401771 6.848955 6.548125 5.492842 10.938793 36 H 6.015816 4.868334 4.027363 2.570660 9.722535 37 H 10.054401 8.028782 8.069399 3.351700 7.732227 38 H 11.851366 9.951218 9.796928 4.099465 5.634632 39 H 13.955129 12.179208 11.887804 5.847109 3.488654 40 H 12.498394 11.270052 10.563728 4.858515 3.489131 41 H 10.072610 8.790523 8.116164 2.463644 5.650709 42 H 3.932008 3.305299 2.070184 4.945746 12.132647 43 H 4.146393 2.796526 2.086434 5.127374 12.455904 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058651 3.622932 1.516485 0.000000 15 C 4.630111 4.123098 2.682691 1.560921 0.000000 16 C 5.026359 5.057828 3.890882 2.586391 1.481510 17 C 5.718643 5.738874 4.980595 3.820029 2.454175 18 C 6.263278 5.854179 5.294636 4.365502 2.817863 19 C 5.706677 4.907792 4.480995 3.867432 2.423217 20 C 4.783561 3.852553 3.153217 2.665955 1.471817 21 C 5.471937 4.789792 2.596759 1.469772 1.577298 22 C 6.610772 6.175799 3.881186 2.616044 2.671875 23 C 8.507172 8.406343 6.082104 4.783924 4.869880 24 C 8.797503 8.378399 6.036738 4.829441 4.723235 25 C 10.196539 9.648336 7.316198 6.184786 5.964159 26 C 11.282957 10.874004 8.501170 7.331708 7.179707 27 C 12.574827 12.065533 9.705548 8.582960 8.358358 28 C 12.881613 12.164915 9.877389 8.846294 8.505758 29 C 11.952936 11.092632 8.887695 7.932450 7.518616 30 C 10.587779 9.787961 7.558038 6.561104 6.185800 31 C 14.280597 13.503614 11.239719 10.244322 9.867797 32 H 1.080353 3.137429 4.463950 4.873967 5.392505 33 H 3.152730 1.080371 2.872465 4.071842 4.445267 34 H 5.138937 5.500001 4.171087 2.766596 2.224217 35 H 7.325721 6.901697 6.326234 5.358709 3.800654 36 H 5.939814 4.879360 2.758616 2.181504 2.210482 37 H 9.280003 9.329178 7.023213 5.722603 5.843348 38 H 11.212610 10.992016 8.604504 7.386490 7.348352 39 H 13.428727 13.007874 10.624261 9.478371 9.295669 40 H 12.381713 11.370655 9.270449 8.414752 7.923618 41 H 9.910435 8.972969 6.840180 5.934866 5.484514 42 H 4.145070 2.665485 1.087028 2.177605 2.912056 43 H 3.901831 3.166311 1.093320 2.117272 3.552948 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452997 0.000000 19 C 2.758869 2.369197 1.346078 0.000000 20 C 2.442432 2.733712 2.358425 1.332743 0.000000 21 C 2.635679 3.734962 4.063683 3.638063 2.650375 22 C 3.088547 4.138936 4.660777 4.591270 3.875165 23 C 4.716144 5.576607 6.321912 6.624593 6.135221 24 C 4.820757 5.567742 6.005836 6.185794 5.770147 25 C 6.076247 6.648106 6.898225 7.102474 6.836087 26 C 7.139719 7.693062 8.057071 8.377380 8.136147 27 C 8.348065 8.798408 9.029186 9.349133 9.199492 28 C 8.633333 8.990380 8.995553 9.219163 9.149669 29 C 7.788572 8.125491 7.983892 8.086990 8.024925 30 C 6.478491 6.915741 6.870104 6.947110 6.785833 31 C 9.999348 10.284535 10.206392 10.434168 10.433183 32 H 5.544815 6.156177 6.826722 6.427167 5.617205 33 H 5.554120 6.156183 6.029305 4.912692 3.902662 34 H 1.082994 2.110138 3.400625 3.841614 3.432885 35 H 3.304146 2.190321 1.088587 2.162421 3.331263 36 H 3.477790 4.390957 4.382315 3.706279 2.727270 37 H 5.538503 6.342324 7.177183 7.585997 7.140526 38 H 7.183955 7.806721 8.354545 8.744288 8.444211 39 H 9.205744 9.653603 9.956473 10.337956 10.192280 40 H 8.290938 8.543896 8.222279 8.238371 8.248169 41 H 5.939483 6.357773 6.162977 6.097780 5.930447 42 H 4.315985 5.255441 5.274554 4.259649 2.958283 43 H 4.670253 5.864381 6.283176 5.524003 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100908 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131493 3.774826 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297339 7.325369 9.051914 9.463133 10.891678 33 H 5.004929 6.456862 8.791492 8.601552 9.775741 34 H 2.958418 3.054225 4.257369 4.664348 6.007912 35 H 4.882122 5.286765 6.702771 6.299817 7.006922 36 H 1.085501 2.132711 4.487612 3.914816 4.949136 37 H 4.931510 3.482868 1.080120 2.213076 2.945954 38 H 6.298301 4.843640 2.718549 2.735315 2.162841 39 H 8.231102 6.870127 5.065362 4.654246 3.406312 40 H 6.949344 6.155253 5.899427 4.635147 3.406688 41 H 4.468855 3.733026 4.043194 2.677205 2.147321 42 H 2.751395 4.143581 6.476988 6.201766 7.348556 43 H 3.087653 4.117418 6.093169 6.141803 7.421061 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915085 13.234442 13.614944 12.740935 11.365931 33 H 11.059518 12.181551 12.161559 11.015684 9.766437 34 H 6.925332 8.205106 8.662688 7.960890 6.634023 35 H 8.109046 8.965056 8.855149 7.867181 6.880824 36 H 6.273091 7.337213 7.316503 6.226994 4.935305 37 H 2.908852 4.244461 5.283926 5.315323 4.317318 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615666 9.730506 9.748883 8.657795 7.388453 43 H 8.523806 9.739685 9.983855 9.070079 7.753053 31 32 33 34 35 31 C 0.000000 32 H 15.027357 0.000000 33 H 13.451843 4.168926 0.000000 34 H 10.058794 5.528112 6.131037 0.000000 35 H 9.979685 7.856221 7.020169 4.186049 0.000000 36 H 8.635678 6.862986 4.858748 3.969436 5.130761 37 H 6.626183 9.746414 9.768488 4.951865 7.500236 38 H 4.586270 11.770395 11.275289 6.808658 8.466643 39 H 2.674212 14.048115 13.162792 8.982125 9.872440 40 H 2.674194 13.215021 11.195965 8.583370 8.043766 41 H 4.599858 10.737629 8.880364 6.245597 6.217222 42 H 11.057506 5.194270 2.568166 4.799992 6.248279 43 H 11.346338 4.809663 3.514626 4.755872 7.299967 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626459 2.241008 0.000000 39 H 8.338367 4.694446 2.459317 0.000000 40 H 6.546155 6.338397 4.959185 4.301993 0.000000 41 H 4.127015 4.792722 4.296606 4.958213 2.482295 42 H 2.485796 7.482427 8.850055 10.701291 8.920692 43 H 3.242068 6.968861 8.560397 10.613085 9.504500 41 42 43 41 H 0.000000 42 H 6.565516 0.000000 43 H 7.117957 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277822 0.0637782 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4040371001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000031 0.000023 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2348 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000070 -0.000000088 -0.000000948 2 9 0.000000305 0.000001466 -0.000000030 3 9 0.000000122 0.000001226 0.000001013 4 8 0.000000077 0.000000596 -0.000000999 5 1 0.000000006 0.000001240 -0.000000867 6 7 0.000000352 0.000002442 0.000000197 7 7 0.000000178 0.000001938 -0.000000592 8 7 0.000000042 0.000001580 -0.000000131 9 7 -0.000000048 -0.000000639 -0.000000076 10 7 -0.000000588 -0.000003664 0.000000578 11 6 0.000000227 0.000002294 -0.000000422 12 6 0.000000655 0.000002145 0.000000568 13 6 0.000000137 0.000000859 0.000000271 14 6 0.000000098 0.000001736 -0.000000216 15 6 0.000000418 0.000000083 0.000000266 16 6 0.000000155 0.000001172 -0.000000214 17 6 -0.000000015 0.000001359 0.000000030 18 6 0.000000354 0.000001579 0.000001000 19 6 -0.000000044 0.000000558 0.000001212 20 6 0.000000525 0.000001635 0.000000556 21 6 0.000000053 0.000000298 0.000000163 22 6 0.000000146 -0.000000111 -0.000000502 23 6 -0.000000191 -0.000000935 -0.000000868 24 6 -0.000000353 -0.000001179 -0.000000385 25 6 -0.000000242 -0.000001656 -0.000000208 26 6 -0.000000385 -0.000002075 -0.000000528 27 6 -0.000000455 -0.000002693 -0.000000445 28 6 -0.000000396 -0.000002680 0.000000157 29 6 -0.000000247 -0.000002236 0.000000538 30 6 -0.000000191 -0.000001693 0.000000458 31 6 -0.000000417 -0.000003235 0.000000580 32 1 0.000000351 0.000002818 -0.000000707 33 1 0.000000363 0.000001886 0.000000806 34 1 0.000000112 0.000000878 -0.000000609 35 1 0.000000349 0.000001053 0.000001178 36 1 -0.000000023 0.000000029 0.000000402 37 1 -0.000000262 -0.000001026 -0.000001380 38 1 -0.000000384 -0.000001898 -0.000001045 39 1 -0.000000512 -0.000002874 -0.000000689 40 1 -0.000000297 -0.000002382 0.000001085 41 1 -0.000000175 -0.000001430 0.000000733 42 1 0.000000180 0.000000798 0.000000425 43 1 0.000000092 0.000000826 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000110 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 41 DE= 1.26D-10 DEPred=-3.71D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00007 0.00186 0.00251 0.00544 0.00822 Eigenvalues --- 0.01182 0.01489 0.01526 0.01713 0.01802 Eigenvalues --- 0.01827 0.01874 0.01935 0.01996 0.02080 Eigenvalues --- 0.02100 0.02144 0.02146 0.02158 0.02183 Eigenvalues --- 0.02198 0.02205 0.02214 0.02239 0.02347 Eigenvalues --- 0.02456 0.02495 0.02524 0.02578 0.02679 Eigenvalues --- 0.03205 0.03335 0.04378 0.05031 0.05823 Eigenvalues --- 0.05899 0.05995 0.06606 0.06718 0.07214 Eigenvalues --- 0.08171 0.08404 0.09161 0.10416 0.12589 Eigenvalues --- 0.12962 0.14401 0.15773 0.15834 0.15940 Eigenvalues --- 0.15986 0.16000 0.16006 0.16013 0.16093 Eigenvalues --- 0.16403 0.16994 0.18075 0.19814 0.21085 Eigenvalues --- 0.22000 0.22292 0.22675 0.22836 0.23777 Eigenvalues --- 0.23858 0.24137 0.24540 0.24676 0.25001 Eigenvalues --- 0.25155 0.25995 0.26094 0.27614 0.28036 Eigenvalues --- 0.29641 0.30153 0.30614 0.31971 0.32651 Eigenvalues --- 0.33217 0.33660 0.34220 0.34638 0.34981 Eigenvalues --- 0.35026 0.35220 0.35302 0.35350 0.35435 Eigenvalues --- 0.35447 0.35456 0.35586 0.35661 0.35939 Eigenvalues --- 0.36049 0.36310 0.37844 0.40107 0.41982 Eigenvalues --- 0.42509 0.43512 0.45755 0.45909 0.46289 Eigenvalues --- 0.46578 0.47699 0.48107 0.49122 0.49692 Eigenvalues --- 0.50603 0.50904 0.52065 0.52349 0.53824 Eigenvalues --- 0.55112 0.56784 0.57581 0.58990 0.62921 Eigenvalues --- 0.65328 0.67556 1.29610 Eigenvalue 1 is 7.23D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50489 0.50196 0.48086 0.47794 0.06282 D92 D90 D4 D99 D84 1 0.06236 0.05945 -0.05056 -0.04827 0.03977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.15023268D-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: 0.61948 0.38052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 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 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00579 -0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.03195 0.00000 0.00000 0.00000 0.00001 2.03196 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 0.00000 -0.00000 -0.00000 -0.00001 2.07651 A30 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10659 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01754 -0.00000 -0.00000 -0.00000 -0.00001 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15338 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2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 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0.00004 3.06654 D55 -2.48429 0.00000 0.00001 0.00002 0.00003 -2.48425 D56 0.52012 0.00000 0.00001 0.00002 0.00002 0.52014 D57 1.22938 0.00000 0.00002 0.00003 0.00005 1.22943 D58 -2.04940 0.00000 0.00001 0.00003 0.00004 -2.04936 D59 -0.20651 0.00000 0.00001 0.00001 0.00002 -0.20650 D60 -2.55852 0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00001 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00001 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50799 0.00000 0.00001 0.00001 0.00002 0.50801 D69 0.50608 0.00000 0.00000 0.00001 0.00001 0.50609 D70 -2.43535 0.00000 0.00000 0.00001 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65606 -0.00000 -0.00000 -0.00001 -0.00002 2.65605 D73 2.74675 0.00000 -0.00001 -0.00001 -0.00002 2.74673 D74 -0.25209 -0.00000 -0.00000 -0.00001 -0.00001 -0.25210 D75 -0.11273 0.00000 0.00001 0.00002 0.00003 -0.11270 D76 3.01562 0.00000 0.00001 0.00002 0.00003 3.01565 D77 1.20684 0.00000 0.00001 0.00002 0.00002 1.20686 D78 -1.94800 0.00000 0.00001 0.00002 0.00002 -1.94797 D79 -2.73003 0.00000 0.00001 0.00002 0.00002 -2.73000 D80 0.39832 0.00000 0.00001 0.00002 0.00003 0.39835 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13247 0.00000 -0.00000 0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06005 -0.00000 -0.00001 0.00000 -0.00000 -3.06005 D86 0.08286 -0.00000 -0.00001 0.00001 -0.00000 0.08286 D87 0.08774 -0.00000 -0.00001 0.00001 -0.00000 0.08774 D88 -3.05253 0.00000 -0.00001 0.00001 0.00000 -3.05253 D89 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 -0.00000 0.00000 0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.829596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646965 5.300918 7.296891 2 9 0 -1.111846 7.920916 3.842933 3 9 0 3.888549 9.620313 3.883631 4 8 0 3.115292 5.624531 4.903748 5 1 0 3.257212 5.387640 3.965608 6 7 0 5.256042 7.457440 0.950115 7 7 0 4.349283 6.053456 2.457843 8 7 0 4.951158 7.088689 3.081993 9 7 0 2.054276 7.542670 8.479326 10 7 0 -0.391060 9.413521 15.446478 11 6 0 4.555371 6.320532 1.180811 12 6 0 5.483296 7.914946 2.169697 13 6 0 4.939547 7.173721 4.534401 14 6 0 3.539844 6.927032 5.063270 15 6 0 2.419491 8.005370 4.927435 16 6 0 1.063624 7.509137 4.595382 17 6 0 0.117128 8.359840 4.155124 18 6 0 0.345526 9.791177 4.256685 19 6 0 1.633132 10.179876 4.202788 20 6 0 2.658704 9.344422 4.365325 21 6 0 3.075559 7.577829 6.296614 22 6 0 2.296301 6.917800 7.364835 23 6 0 1.009168 5.522538 8.872337 24 6 0 1.323814 6.764995 9.351215 25 6 0 0.953312 7.318345 10.667584 26 6 0 0.295891 6.536051 11.626646 27 6 0 -0.053092 7.070035 12.856705 28 6 0 0.257705 8.404746 13.144167 29 6 0 0.917482 9.195947 12.197626 30 6 0 1.260797 8.651235 10.969298 31 6 0 -0.101694 8.963478 14.419460 32 1 0 4.187224 5.673345 0.398008 33 1 0 6.011134 8.818732 2.437576 34 1 0 0.834583 6.458332 4.722760 35 1 0 -0.485973 10.427101 4.555401 36 1 0 3.702764 8.371876 6.689570 37 1 0 0.445228 4.733793 9.348271 38 1 0 0.056612 5.498994 11.418433 39 1 0 -0.561373 6.461170 13.595713 40 1 0 1.155891 10.228451 12.427065 41 1 0 1.771243 9.254574 10.228271 42 1 0 5.326034 8.148682 4.820251 43 1 0 5.584859 6.391809 4.943711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944091 5.281435 0.000000 4 O 2.826277 4.926196 4.195812 0.000000 5 H 3.701063 5.051852 4.280284 0.977940 0.000000 6 N 7.612988 7.009508 3.892759 4.855263 4.168044 7 N 5.593320 5.935471 3.868801 2.772934 1.977191 8 N 5.646165 6.166980 2.860225 2.972028 2.558084 9 N 2.567004 5.627037 5.366710 4.194016 5.144401 10 N 9.353226 11.721334 12.331150 11.738829 12.701496 11 C 6.848714 6.462621 4.317227 4.051976 3.211012 12 C 6.916553 6.804091 2.896389 4.281177 3.816808 13 C 4.688266 6.136431 2.741151 2.421634 2.518702 14 C 3.349075 4.910728 2.960897 1.379202 1.911666 15 C 3.677659 3.695080 2.419856 2.480543 2.911940 16 C 3.537608 2.338463 3.597757 2.802886 3.115958 17 C 4.644147 1.341825 3.985739 4.126904 4.327819 18 C 5.576650 2.406866 3.566703 5.044922 5.287134 19 C 5.777360 3.573136 2.345608 4.841416 5.065512 20 C 5.095843 4.064026 1.349320 3.786286 4.021704 21 C 2.868058 4.865451 3.264228 2.399380 3.203672 22 C 1.743720 5.002550 4.685896 2.898316 3.849609 23 C 1.714040 5.962032 7.068932 4.493981 5.398880 24 C 2.543265 6.132680 6.680208 4.928490 5.885567 25 C 3.989078 7.155686 7.741879 6.384745 7.345207 26 C 4.700822 8.030303 9.076020 7.346920 8.293357 27 C 6.077130 9.115539 10.127019 8.682031 9.635361 28 C 6.764202 9.413964 10.020887 9.154229 10.116616 29 C 6.302428 8.691650 8.839109 8.413444 9.367159 30 C 4.986013 7.546382 7.619113 7.027872 7.980502 31 C 8.197752 10.675686 11.285263 10.585194 11.547809 32 H 7.361127 6.708146 5.274214 4.631750 3.697879 33 H 7.418486 7.315596 2.690534 4.966974 4.657398 34 H 2.936958 2.588790 4.475374 2.435080 2.754776 35 H 6.192168 2.679607 4.498736 6.012914 6.305193 36 H 3.745121 5.611344 3.076753 3.328992 4.064991 37 H 2.444169 6.549121 8.099187 5.260840 6.108014 38 H 4.422167 8.038607 9.404374 7.198083 8.111772 39 H 6.774814 9.876771 11.140312 9.474602 10.415037 40 H 7.130247 9.173586 8.990413 9.035243 9.972224 41 H 4.923397 7.131858 6.698598 6.582873 7.508811 42 H 5.270584 6.515622 2.260381 3.356439 3.554404 43 H 4.715348 6.956704 3.797957 2.586324 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182151 6.613855 6.142412 0.000000 10 N 15.679942 14.229039 13.668381 7.617149 0.000000 11 C 1.355256 1.320838 2.088350 7.811365 15.412432 12 C 1.322247 2.198672 1.340954 7.190841 14.595435 13 C 3.609401 2.432180 1.454941 4.901361 12.349312 14 C 4.488286 2.864712 2.437908 3.775628 11.377419 15 C 4.915824 3.692283 3.264245 3.600473 10.978723 16 C 5.555809 4.181344 4.192856 4.008433 11.112564 17 C 6.123303 5.109922 5.112267 4.808225 11.351792 18 C 6.363404 5.765108 5.467649 5.079991 11.220368 19 C 5.578263 5.239242 4.671286 5.041923 11.450119 20 C 4.687273 4.162571 3.462747 4.531738 11.493381 21 C 5.775296 4.322297 3.753787 2.410081 9.955262 22 C 7.085190 5.388915 5.041845 1.300434 8.874880 23 C 9.194640 7.251482 7.177758 2.308169 7.766577 24 C 9.301633 7.561635 7.250210 1.377876 6.863507 25 C 10.628360 8.973986 8.577686 2.459861 5.388407 26 C 11.808487 10.036425 9.746179 3.743103 4.831444 27 C 13.042388 11.338019 10.981250 4.881171 3.508999 28 C 13.212709 11.681914 11.180691 5.072631 2.595989 29 C 12.179984 10.794253 10.188515 4.225089 3.509225 30 C 10.852242 9.419771 8.847028 2.838748 4.832686 31 C 14.573837 13.090444 12.553258 6.477043 1.158032 32 H 2.151788 2.100872 3.128988 8.564551 16.168056 33 H 2.153095 3.226284 2.128820 7.334017 14.511148 34 H 5.897488 4.200820 4.476120 4.095758 11.190777 35 H 7.401872 6.848958 6.548154 5.492722 10.938552 36 H 6.015830 4.868324 4.027365 2.570665 9.722544 37 H 10.054412 8.028771 8.069398 3.351700 7.732229 38 H 11.851382 9.951213 9.796935 4.099466 5.634632 39 H 13.955144 12.179201 11.887813 5.847109 3.488655 40 H 12.498405 11.270037 10.563736 4.858514 3.489130 41 H 10.072621 8.790507 8.116169 2.463642 5.650708 42 H 3.932006 3.305297 2.070183 4.945754 12.132670 43 H 4.146384 2.796546 2.086435 5.127384 12.455941 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058648 3.622947 1.516484 0.000000 15 C 4.630104 4.123130 2.682685 1.560915 0.000000 16 C 5.026369 5.057878 3.890887 2.586393 1.481513 17 C 5.718682 5.738956 4.980607 3.820033 2.454177 18 C 6.263320 5.854268 5.294641 4.365499 2.817862 19 C 5.706695 4.907865 4.480994 3.867425 2.423211 20 C 4.783554 3.852597 3.153216 2.665954 1.471819 21 C 5.471936 4.789811 2.596757 1.469774 1.577298 22 C 6.610771 6.175816 3.881185 2.616044 2.671873 23 C 8.507170 8.406357 6.082103 4.783923 4.869879 24 C 8.797501 8.378418 6.036744 4.829443 4.723226 25 C 10.196536 9.648356 7.316209 6.184789 5.964143 26 C 11.282956 10.874024 8.501182 7.331712 7.179693 27 C 12.574824 12.065555 9.705562 8.582964 8.358340 28 C 12.881607 12.164938 9.877405 8.846298 8.505734 29 C 11.952928 11.092655 8.887712 7.932452 7.518590 30 C 10.587771 9.787983 7.558052 6.561106 6.185776 31 C 14.280590 13.503638 11.239738 10.244326 9.867770 32 H 1.080353 3.137429 4.463952 4.873961 5.392487 33 H 3.152730 1.080371 2.872462 4.071864 4.445319 34 H 5.138935 5.500035 4.171089 2.766598 2.224219 35 H 7.325771 6.901789 6.326230 5.358696 3.800646 36 H 5.939814 4.879379 2.758616 2.181507 2.210484 37 H 9.280002 9.329191 7.023211 5.722603 5.843348 38 H 11.212612 10.992035 8.604514 7.386494 7.348345 39 H 13.428725 13.007896 10.624275 9.478376 9.295653 40 H 12.381702 11.370679 9.270467 8.414754 7.923587 41 H 9.910425 8.972991 6.840194 5.934867 5.484488 42 H 4.145067 2.665483 1.087028 2.177605 2.912048 43 H 3.901839 3.166293 1.093320 2.117272 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442432 2.733714 2.358428 1.332741 0.000000 21 C 2.635676 3.734947 4.063656 3.638042 2.650376 22 C 3.088534 4.138903 4.660732 4.591239 3.875164 23 C 4.716131 5.576569 6.321863 6.624562 6.135221 24 C 4.820725 5.567673 6.005752 6.185740 5.770136 25 C 6.076200 6.648011 6.898111 7.102401 6.836068 26 C 7.139676 7.692971 8.056962 8.377310 8.136130 27 C 8.348013 8.798300 9.029056 9.349050 9.199468 28 C 8.633270 8.990255 8.995402 9.219064 9.149637 29 C 7.788505 8.125361 7.983733 8.086885 8.024889 30 C 6.478431 6.915625 6.869961 6.947016 6.785803 31 C 9.999279 10.284399 10.206228 10.434061 10.433147 32 H 5.544813 6.156204 6.826754 6.427173 5.617186 33 H 5.554190 6.156286 6.029421 4.912798 3.902737 34 H 1.082994 2.110138 3.400627 3.841606 3.432883 35 H 3.304143 2.190324 1.088587 2.162421 3.331263 36 H 3.477787 4.390939 4.382282 3.706254 2.727274 37 H 5.538493 6.342290 7.177139 7.585969 7.140527 38 H 7.183924 7.806648 8.354457 8.744232 8.444201 39 H 9.205695 9.653499 9.956348 10.337875 10.192257 40 H 8.290865 8.543755 8.222105 8.238255 8.248128 41 H 5.939421 6.357654 6.162829 6.097680 5.930413 42 H 4.315985 5.255443 5.274548 4.259640 2.958277 43 H 4.670259 5.864392 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723389 3.020296 2.507315 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517877 4.955793 3.765195 2.422334 30 C 5.126358 4.131492 3.774826 2.485974 1.400776 31 C 8.831511 7.726766 6.621529 5.705481 4.230375 32 H 6.297333 7.325362 9.051908 9.463124 10.891666 33 H 5.004959 6.456889 8.791514 8.601582 9.775774 34 H 2.958422 3.054225 4.257369 4.664331 6.007883 35 H 4.882078 5.286697 6.702696 6.299697 7.006760 36 H 1.085501 2.132712 4.487612 3.914821 4.949142 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298303 4.843642 2.718551 2.735315 2.162841 39 H 8.231103 6.870128 5.065364 4.654246 3.406312 40 H 6.949342 6.155251 5.899427 4.635146 3.406689 41 H 4.468853 3.733024 4.043193 2.677205 2.147321 42 H 2.751392 4.143581 6.476988 6.201773 7.348568 43 H 3.087649 4.117417 6.093167 6.141812 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915075 13.234430 13.614927 12.740915 11.365913 33 H 11.059550 12.181586 12.161597 11.015724 9.766476 34 H 6.925306 8.205073 8.662645 7.960844 6.633983 35 H 8.108889 8.964872 8.854935 7.866958 6.880624 36 H 6.273097 7.337220 7.316511 6.227003 4.935313 37 H 2.908854 4.244463 5.283927 5.315324 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615679 9.730522 9.748903 8.657815 7.388470 43 H 8.523825 9.739710 9.983885 9.070109 7.753078 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451883 4.168926 0.000000 34 H 10.058746 5.528099 6.131087 0.000000 35 H 9.979455 7.856263 7.020287 4.186049 0.000000 36 H 8.635687 6.862982 4.858777 3.969440 5.130706 37 H 6.626184 9.746409 9.768508 4.951867 7.500166 38 H 4.586270 11.770391 11.275318 6.808642 8.466513 39 H 2.674212 14.048105 13.162826 8.982094 9.872261 40 H 2.674194 13.214998 11.196008 8.583319 8.043524 41 H 4.599858 10.737608 8.880404 6.245555 6.217017 42 H 11.057528 5.194267 2.568165 4.799991 6.248261 43 H 11.346373 4.809676 3.514595 4.755877 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626463 2.241010 0.000000 39 H 8.338374 4.694448 2.459317 0.000000 40 H 6.546165 6.338398 4.959185 4.301993 0.000000 41 H 4.127025 4.792722 4.296606 4.958213 2.482295 42 H 2.485795 7.482426 8.850065 10.701308 8.920715 43 H 3.242063 6.968857 8.560412 10.613111 9.504534 41 42 43 41 H 0.000000 42 H 6.565532 0.000000 43 H 7.117982 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277839 0.0637786 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054812853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000041 -0.000028 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2250 166. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2229 2136. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000019 -0.000000008 -0.000001031 2 9 0.000000106 0.000001418 -0.000000159 3 9 0.000000213 0.000001232 0.000001058 4 8 -0.000000103 0.000000769 -0.000000630 5 1 0.000000151 0.000001308 -0.000001048 6 7 0.000000150 0.000002351 0.000000297 7 7 0.000000439 0.000001925 -0.000000534 8 7 0.000000392 0.000001545 -0.000000008 9 7 -0.000000140 -0.000000713 0.000000019 10 7 -0.000000497 -0.000003796 0.000000616 11 6 0.000000348 0.000002450 -0.000000776 12 6 0.000000237 0.000002183 0.000000595 13 6 0.000000167 0.000000944 -0.000000101 14 6 0.000000509 0.000001105 -0.000000289 15 6 -0.000000364 0.000000591 0.000000169 16 6 0.000000173 0.000000969 -0.000000065 17 6 0.000000422 0.000001377 0.000000396 18 6 0.000000036 0.000001074 0.000000752 19 6 0.000000371 0.000001185 0.000001187 20 6 0.000000568 0.000001271 0.000000769 21 6 -0.000000011 0.000000209 0.000000257 22 6 -0.000000188 -0.000000331 -0.000000425 23 6 -0.000000336 -0.000000767 -0.000000956 24 6 -0.000000081 -0.000001059 -0.000000457 25 6 -0.000000288 -0.000001626 -0.000000181 26 6 -0.000000360 -0.000001971 -0.000000487 27 6 -0.000000394 -0.000002701 -0.000000536 28 6 -0.000000406 -0.000002709 0.000000231 29 6 -0.000000281 -0.000002337 0.000000602 30 6 -0.000000287 -0.000001699 0.000000379 31 6 -0.000000458 -0.000003021 0.000000523 32 1 0.000000403 0.000002765 -0.000000726 33 1 0.000000358 0.000001845 0.000000748 34 1 0.000000123 0.000001048 -0.000000550 35 1 0.000000213 0.000001207 0.000000994 36 1 0.000000129 0.000000058 0.000000369 37 1 -0.000000243 -0.000001030 -0.000001357 38 1 -0.000000374 -0.000001966 -0.000001087 39 1 -0.000000497 -0.000002882 -0.000000670 40 1 -0.000000253 -0.000002376 0.000001114 41 1 -0.000000161 -0.000001473 0.000000756 42 1 0.000000149 0.000000871 0.000000474 43 1 0.000000081 0.000000765 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003796 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000079 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 42 DE= -7.91D-11 DEPred=-6.83D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00009 0.00139 0.00345 0.00428 0.00793 Eigenvalues --- 0.01104 0.01478 0.01520 0.01691 0.01804 Eigenvalues --- 0.01816 0.01874 0.01930 0.02001 0.02076 Eigenvalues --- 0.02098 0.02146 0.02150 0.02173 0.02184 Eigenvalues --- 0.02200 0.02206 0.02217 0.02239 0.02354 Eigenvalues --- 0.02435 0.02496 0.02528 0.02568 0.02673 Eigenvalues --- 0.03208 0.03353 0.04492 0.05053 0.05797 Eigenvalues --- 0.05879 0.05984 0.06605 0.06762 0.07232 Eigenvalues --- 0.07919 0.08429 0.09106 0.09720 0.12360 Eigenvalues --- 0.12920 0.14795 0.15743 0.15871 0.15990 Eigenvalues --- 0.15999 0.16004 0.16006 0.16015 0.16083 Eigenvalues --- 0.16350 0.16996 0.18070 0.19884 0.21117 Eigenvalues --- 0.22017 0.22400 0.22782 0.22853 0.23808 Eigenvalues --- 0.23910 0.24115 0.24547 0.24735 0.25019 Eigenvalues --- 0.25253 0.25986 0.26203 0.27661 0.27987 Eigenvalues --- 0.29412 0.30076 0.30682 0.31994 0.32726 Eigenvalues --- 0.33195 0.33571 0.34320 0.34667 0.34991 Eigenvalues --- 0.35041 0.35218 0.35292 0.35349 0.35432 Eigenvalues --- 0.35454 0.35472 0.35581 0.35669 0.35940 Eigenvalues --- 0.36051 0.36344 0.37812 0.40186 0.41997 Eigenvalues --- 0.42510 0.43610 0.45758 0.45841 0.46589 Eigenvalues --- 0.46669 0.47537 0.48089 0.49223 0.50373 Eigenvalues --- 0.50577 0.51329 0.52045 0.52521 0.53803 Eigenvalues --- 0.55064 0.56813 0.57819 0.59106 0.63242 Eigenvalues --- 0.65660 0.67724 1.29807 Eigenvalue 1 is 8.70D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50212 0.49704 0.48125 0.47617 0.06252 D83 D90 D76 D78 D80 1 0.06134 0.05747 -0.05335 -0.05326 -0.04976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.32209587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.31785 -0.31785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00002 0.00001 2.94972 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00001 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00001 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 -0.00000 0.00001 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 0.00000 -0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 -0.00000 -0.00000 2.11735 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 0.00000 0.00000 -0.00001 -0.00001 2.03195 A27 2.14730 -0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 0.00000 -0.00000 0.00001 0.00000 2.07652 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10660 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 0.00001 0.00001 2.01754 A38 2.06528 0.00000 0.00000 -0.00001 -0.00001 2.06527 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 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0.00000 2.11658 A59 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00906 -0.00000 0.00000 -0.00000 -0.00000 -0.00906 D4 3.13166 0.00000 -0.00000 0.00001 0.00001 3.13166 D5 -0.89807 0.00000 -0.00001 0.00003 0.00002 -0.89805 D6 1.64436 -0.00000 -0.00001 0.00002 0.00001 1.64438 D7 2.86392 -0.00000 -0.00001 0.00002 0.00001 2.86393 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00551 -0.00000 -0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 0.00000 0.00000 -0.00130 D13 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 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 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 0.00000 -0.00000 0.00000 -0.00000 3.13427 D18 -3.13700 0.00000 -0.00000 0.00000 0.00000 -3.13700 D19 0.00010 0.00000 -0.00000 0.00001 0.00000 0.00010 D20 -0.82761 -0.00000 0.00001 -0.00004 -0.00003 -0.82764 D21 -2.98089 -0.00000 0.00001 -0.00004 -0.00003 -2.98092 D22 1.22533 -0.00000 0.00001 -0.00004 -0.00003 1.22530 D23 2.30589 -0.00000 0.00002 -0.00005 -0.00003 2.30586 D24 0.15261 -0.00000 0.00002 -0.00005 -0.00003 0.15258 D25 -1.92435 -0.00000 0.00002 -0.00005 -0.00003 -1.92438 D26 -0.00557 0.00000 -0.00000 0.00000 -0.00000 -0.00557 D27 -3.13536 0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D28 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D29 -3.13783 -0.00000 0.00000 -0.00001 -0.00000 -3.13784 D30 1.20781 -0.00000 0.00000 0.00000 0.00000 1.20781 D31 -1.29198 0.00000 -0.00000 0.00001 0.00000 -1.29198 D32 -2.59606 0.00000 -0.00000 0.00001 0.00001 -2.59605 D33 -2.96638 -0.00000 -0.00000 0.00000 0.00000 -2.96638 D34 0.81701 -0.00000 -0.00000 0.00001 0.00001 0.81702 D35 -0.48707 -0.00000 -0.00000 0.00001 0.00001 -0.48706 D36 -0.86411 -0.00000 -0.00000 0.00000 0.00000 -0.86411 D37 2.91928 -0.00000 -0.00000 0.00001 0.00001 2.91929 D38 1.61520 -0.00000 -0.00000 0.00001 0.00001 1.61522 D39 -0.03992 0.00000 0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56012 -0.00000 -0.00000 0.00000 0.00000 -2.56012 D41 2.45096 0.00000 0.00000 -0.00001 -0.00001 2.45095 D42 -0.06924 0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 -0.00000 -0.00000 0.00001 0.00001 0.07407 D44 2.66947 -0.00000 -0.00000 0.00000 -0.00000 2.66946 D45 -2.39735 -0.00000 -0.00000 0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 0.00000 -0.00001 -0.00001 0.19805 D47 -2.87009 0.00000 -0.00001 0.00004 0.00003 -2.87006 D48 0.28659 0.00000 -0.00001 0.00003 0.00003 0.28661 D49 -0.28107 0.00000 -0.00001 0.00003 0.00002 -0.28105 D50 2.87560 -0.00000 -0.00001 0.00002 0.00002 2.87562 D51 2.29941 0.00000 -0.00001 0.00005 0.00004 2.29945 D52 -0.82710 0.00000 -0.00001 0.00004 0.00003 -0.82707 D53 0.06214 0.00000 0.00001 -0.00006 -0.00004 0.06210 D54 3.06654 -0.00000 0.00001 -0.00004 -0.00003 3.06651 D55 -2.48425 -0.00000 0.00001 -0.00004 -0.00003 -2.48429 D56 0.52014 -0.00000 0.00001 -0.00003 -0.00002 0.52012 D57 1.22943 -0.00000 0.00002 -0.00006 -0.00005 1.22938 D58 -2.04936 -0.00000 0.00001 -0.00005 -0.00003 -2.04939 D59 -0.20650 -0.00000 0.00000 -0.00002 -0.00001 -0.20651 D60 -2.55851 -0.00000 0.00000 -0.00002 -0.00001 -2.55852 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00001 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00002 -0.00001 -2.83376 D68 0.50801 0.00000 0.00000 -0.00003 -0.00002 0.50799 D69 0.50609 -0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 -0.00000 0.00000 -0.00002 -0.00002 -2.43536 D71 -0.27035 0.00000 -0.00000 0.00002 0.00001 -0.27034 D72 2.65605 0.00000 -0.00000 0.00003 0.00002 2.65607 D73 2.74673 -0.00000 -0.00001 0.00002 0.00002 2.74675 D74 -0.25210 0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11270 -0.00000 0.00001 -0.00005 -0.00004 -0.11274 D76 3.01565 -0.00000 0.00001 -0.00005 -0.00004 3.01561 D77 1.20686 -0.00000 0.00001 -0.00004 -0.00003 1.20683 D78 -1.94797 -0.00000 0.00001 -0.00004 -0.00003 -1.94800 D79 -2.73000 -0.00000 0.00001 -0.00004 -0.00003 -2.73003 D80 0.39835 -0.00000 0.00001 -0.00004 -0.00003 0.39832 D81 0.00815 0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00001 0.00001 -3.13939 D83 -3.13247 -0.00000 0.00000 -0.00001 -0.00001 -3.13248 D84 0.00317 0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06005 0.00000 -0.00000 -0.00005 -0.00005 -3.06010 D86 0.08286 -0.00000 -0.00000 -0.00005 -0.00005 0.08281 D87 0.08774 -0.00000 -0.00000 -0.00006 -0.00006 0.08769 D88 -3.05253 -0.00000 0.00000 -0.00006 -0.00006 -3.05259 D89 -3.13544 -0.00000 0.00000 -0.00001 -0.00001 -3.13544 D90 0.01179 -0.00000 0.00000 -0.00001 -0.00001 0.01179 D91 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 0.00000 -0.00000 -0.00001 -0.00001 -3.13112 D93 3.13654 0.00000 -0.00000 0.00001 0.00001 3.13654 D94 -0.00395 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.288734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646911 5.300943 7.296879 2 9 0 -1.111834 7.920847 3.842822 3 9 0 3.888539 9.620331 3.883671 4 8 0 3.115297 5.624537 4.903765 5 1 0 3.257243 5.387636 3.965630 6 7 0 5.256043 7.457458 0.950137 7 7 0 4.349332 6.053447 2.457869 8 7 0 4.951163 7.088707 3.082017 9 7 0 2.054257 7.542681 8.479330 10 7 0 -0.390960 9.413487 15.446537 11 6 0 4.555416 6.320524 1.180837 12 6 0 5.483273 7.914980 2.169717 13 6 0 4.939539 7.173744 4.534424 14 6 0 3.539834 6.927040 5.063282 15 6 0 2.419468 8.005373 4.927424 16 6 0 1.063617 7.509116 4.595350 17 6 0 0.117125 8.359796 4.155038 18 6 0 0.345499 9.791138 4.256565 19 6 0 1.633101 10.179864 4.202713 20 6 0 2.658675 9.344420 4.365307 21 6 0 3.075526 7.577845 6.296612 22 6 0 2.296268 6.917816 7.364833 23 6 0 1.009125 5.522559 8.872331 24 6 0 1.323790 6.765008 9.351217 25 6 0 0.953309 7.318350 10.667596 26 6 0 0.295829 6.536075 11.626632 27 6 0 -0.053129 7.070049 12.856702 28 6 0 0.257751 8.404732 13.144202 29 6 0 0.917586 9.195915 12.197685 30 6 0 1.260875 8.651214 10.969346 31 6 0 -0.101619 8.963453 14.419507 32 1 0 4.187298 5.673318 0.398037 33 1 0 6.011073 8.818789 2.437594 34 1 0 0.834583 6.458312 4.722750 35 1 0 -0.486027 10.427055 4.555219 36 1 0 3.702720 8.371900 6.689570 37 1 0 0.445184 4.733815 9.348263 38 1 0 0.056481 5.499039 11.418390 39 1 0 -0.561456 6.461198 13.595691 40 1 0 1.156060 10.228399 12.427153 41 1 0 1.771366 9.254538 10.228338 42 1 0 5.326012 8.148709 4.820276 43 1 0 5.584857 6.391841 4.943741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944073 5.281444 0.000000 4 O 2.826281 4.926183 4.195815 0.000000 5 H 3.701068 5.051839 4.280299 0.977940 0.000000 6 N 7.612984 7.009438 3.892776 4.855262 4.168041 7 N 5.593332 5.935454 3.868836 2.772943 1.977197 8 N 5.646171 6.166945 2.860233 2.972030 2.558082 9 N 2.567005 5.627109 5.366685 4.194014 5.144403 10 N 9.353227 11.721512 12.331130 11.738825 12.701499 11 C 6.848717 6.462579 4.317263 4.051979 3.211014 12 C 6.916549 6.804024 2.896382 4.281174 3.816803 13 C 4.688277 6.136415 2.741143 2.421635 2.518696 14 C 3.349076 4.910722 2.960894 1.379200 1.911665 15 C 3.677649 3.695078 2.419852 2.480547 2.911951 16 C 3.537587 2.338463 3.597763 2.802882 3.115962 17 C 4.644135 1.341825 3.985744 4.126895 4.327811 18 C 5.576651 2.406863 3.566701 5.044919 5.287128 19 C 5.777363 3.573142 2.345606 4.841423 5.065520 20 C 5.095830 4.064023 1.349321 3.786287 4.021712 21 C 2.868058 4.865462 3.264203 2.399378 3.203671 22 C 1.743720 5.002579 4.685873 2.898316 3.849611 23 C 1.714040 5.962065 7.068910 4.493982 5.398884 24 C 2.543265 6.132752 6.680184 4.928489 5.885570 25 C 3.989079 7.155792 7.741856 6.384743 7.345210 26 C 4.700822 8.030368 9.075993 7.346921 8.293360 27 C 6.077130 9.115632 10.126993 8.682030 9.635364 28 C 6.764204 9.414116 10.020865 9.154226 10.116619 29 C 6.302430 8.691840 8.839091 8.413439 9.367162 30 C 4.986016 7.546557 7.619095 7.027868 7.980505 31 C 8.197754 10.675853 11.285243 10.585191 11.547812 32 H 7.361131 6.708109 5.274259 4.631754 3.697883 33 H 7.418477 7.315516 2.690494 4.966967 4.657390 34 H 2.936924 2.588788 4.475384 2.435078 2.754788 35 H 6.192185 2.679594 4.498735 6.012920 6.305191 36 H 3.745124 5.611360 3.076716 3.328989 4.064988 37 H 2.444168 6.549150 8.099167 5.260842 6.108019 38 H 4.422167 8.038616 9.404345 7.198086 8.111776 39 H 6.774814 9.876839 11.140283 9.474603 10.415040 40 H 7.130250 9.173815 8.990399 9.035238 9.972227 41 H 4.923399 7.132068 6.698585 6.582867 7.508813 42 H 5.270590 6.515612 2.260360 3.356438 3.554399 43 H 4.715372 6.956691 3.797946 2.586325 2.717152 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182142 6.613863 6.142406 0.000000 10 N 15.679933 14.229045 13.668366 7.617149 0.000000 11 C 1.355256 1.320838 2.088350 7.811368 15.412438 12 C 1.322246 2.198672 1.340954 7.190826 14.595413 13 C 3.609402 2.432178 1.454941 4.901352 12.349287 14 C 4.488282 2.864721 2.437908 3.775625 11.377414 15 C 4.915810 3.692302 3.264244 3.600486 10.978753 16 C 5.555779 4.181354 4.192843 4.008466 11.112636 17 C 6.123242 5.109912 5.112237 4.808291 11.351932 18 C 6.363330 5.765094 5.467617 5.080074 11.220537 19 C 5.578212 5.239246 4.671268 5.041980 11.450228 20 C 4.687252 4.162588 3.462741 4.531752 11.493420 21 C 5.775287 4.322304 3.753783 2.410081 9.955262 22 C 7.085183 5.388924 5.041844 1.300434 8.874880 23 C 9.194634 7.251492 7.177758 2.308169 7.766579 24 C 9.301626 7.561644 7.250206 1.377876 6.863507 25 C 10.628353 8.973994 8.577680 2.459861 5.388407 26 C 11.808481 10.036435 9.746178 3.743105 4.831444 27 C 13.042381 11.338028 10.981246 4.881172 3.508999 28 C 13.212701 11.681921 11.180680 5.072631 2.595989 29 C 12.179975 10.794258 10.188498 4.225088 3.509226 30 C 10.852233 9.419777 8.847012 2.838746 4.832686 31 C 14.573829 13.090450 12.553245 6.477044 1.158032 32 H 2.151787 2.100872 3.128988 8.564560 16.168075 33 H 2.153095 3.226284 2.128819 7.333991 14.511109 34 H 5.897475 4.200840 4.476118 4.095773 11.190827 35 H 7.401790 6.848943 6.548124 5.492842 10.938792 36 H 6.015821 4.868328 4.027361 2.570657 9.722530 37 H 10.054408 8.028781 8.069399 3.351699 7.732232 38 H 11.851378 9.951224 9.796942 4.099469 5.634632 39 H 13.955138 12.179211 11.887812 5.847111 3.488654 40 H 12.498395 11.270041 10.563714 4.858512 3.489130 41 H 10.072611 8.790511 8.116147 2.463638 5.650709 42 H 3.932009 3.305298 2.070184 4.945739 12.132636 43 H 4.146388 2.796532 2.086435 5.127373 12.455900 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481678 2.537108 0.000000 14 C 4.058651 3.622940 1.516485 0.000000 15 C 4.630109 4.123108 2.682688 1.560923 0.000000 16 C 5.026362 5.057843 3.890881 2.586392 1.481511 17 C 5.718648 5.738894 4.980595 3.820031 2.454175 18 C 6.263279 5.854197 5.294635 4.365504 2.817863 19 C 5.706677 4.907809 4.480995 3.867437 2.423219 20 C 4.783557 3.852566 3.153217 2.665959 1.471816 21 C 5.471936 4.789798 2.596757 1.469772 1.577297 22 C 6.610773 6.175805 3.881186 2.616043 2.671876 23 C 8.507174 8.406349 6.082105 4.783922 4.869878 24 C 8.797504 8.378405 6.036738 4.829440 4.723235 25 C 10.196540 9.648341 7.316197 6.184786 5.964159 26 C 11.282960 10.874014 8.501181 7.331711 7.179697 27 C 12.574829 12.065542 9.705556 8.582962 8.358350 28 C 12.881613 12.164918 9.877385 8.846293 8.505759 29 C 11.952934 11.092630 8.887680 7.932446 7.518626 30 C 10.587777 9.787960 7.558023 6.561099 6.185812 31 C 14.280597 13.503617 11.239715 10.244321 9.867798 32 H 1.080353 3.137428 4.463949 4.873965 5.392500 33 H 3.152729 1.080371 2.872464 4.071851 4.445282 34 H 5.138943 5.500016 4.171088 2.766595 2.224218 35 H 7.325722 6.901716 6.326234 5.358712 3.800656 36 H 5.939813 4.879366 2.758614 2.181505 2.210483 37 H 9.280006 9.329184 7.023214 5.722601 5.843347 38 H 11.212615 10.992033 8.604526 7.386496 7.348336 39 H 13.428729 13.007886 10.624276 9.478375 9.295656 40 H 12.381710 11.370649 9.270426 8.414746 7.923634 41 H 9.910432 8.972962 6.840153 5.934858 5.484536 42 H 4.145069 2.665487 1.087028 2.177604 2.912049 43 H 3.901831 3.166305 1.093320 2.117273 3.552948 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758871 2.369199 1.346079 0.000000 20 C 2.442431 2.733710 2.358424 1.332743 0.000000 21 C 2.635677 3.734959 4.063681 3.638063 2.650376 22 C 3.088543 4.138931 4.660773 4.591269 3.875165 23 C 4.716136 5.576596 6.321902 6.624587 6.135218 24 C 4.820753 5.567734 6.005829 6.185790 5.770145 25 C 6.076243 6.648099 6.898219 7.102470 6.836086 26 C 7.139694 7.693023 8.057033 8.377354 8.136134 27 C 8.348044 8.798374 9.029152 9.349109 9.199480 28 C 8.633331 8.990375 8.995549 9.219159 9.149669 29 C 7.788589 8.125516 7.983919 8.087008 8.024936 30 C 6.478512 6.915770 6.870136 6.947132 6.785846 31 C 9.999346 10.284531 10.206388 10.434164 10.433182 32 H 5.544815 6.156178 6.826719 6.427164 5.617197 33 H 5.554140 6.156209 6.029332 4.912719 3.902684 34 H 1.082994 2.110138 3.400626 3.841616 3.432884 35 H 3.304146 2.190320 1.088587 2.162422 3.331264 36 H 3.477789 4.390956 4.382315 3.706280 2.727274 37 H 5.538496 6.342314 7.177175 7.585992 7.140523 38 H 7.183912 7.806656 8.354482 8.744246 8.444190 39 H 9.205712 9.653552 9.956422 10.337920 10.192262 40 H 8.290970 8.543942 8.222330 8.238406 8.248190 41 H 5.939525 6.357834 6.163044 6.097828 5.930475 42 H 4.315980 5.255436 5.274547 4.259644 2.958278 43 H 4.670256 5.864383 6.283176 5.524004 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424051 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100911 4.723389 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450711 6.306153 5.207722 4.267536 2.792419 29 C 6.488261 5.517876 4.955796 3.765195 2.422334 30 C 5.126356 4.131491 3.774829 2.485975 1.400777 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297336 7.325368 9.051915 9.463133 10.891678 33 H 5.004937 6.456870 8.791498 8.601559 9.775747 34 H 2.958415 3.054221 4.257360 4.664343 6.007907 35 H 4.882122 5.286763 6.702762 6.299812 7.006917 36 H 1.085501 2.132709 4.487610 3.914814 4.949133 37 H 4.931509 3.482867 1.080120 2.213076 2.945955 38 H 6.298307 4.843644 2.718547 2.735316 2.162841 39 H 8.231106 6.870129 5.065363 4.654247 3.406312 40 H 6.949340 6.155251 5.899430 4.635147 3.406689 41 H 4.468849 3.733022 4.043196 2.677204 2.147321 42 H 2.751389 4.143576 6.476984 6.201761 7.348550 43 H 3.087653 4.117421 6.093175 6.141806 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722566 32 H 11.915084 13.234441 13.614943 12.740934 11.365931 33 H 11.059530 12.181562 12.161562 11.015681 9.766435 34 H 6.925307 8.205086 8.662686 7.960906 6.634041 35 H 8.109002 8.965016 8.855147 7.867219 6.880865 36 H 6.273097 7.337216 7.316499 6.226983 4.935292 37 H 2.908850 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615673 9.730510 9.748874 8.657773 7.388431 43 H 8.523828 9.739703 9.983854 9.070058 7.753032 31 32 33 34 35 31 C 0.000000 32 H 15.027356 0.000000 33 H 13.451846 4.168925 0.000000 34 H 10.058792 5.528115 6.131055 0.000000 35 H 9.979684 7.856217 7.020197 4.186048 0.000000 36 H 8.635674 6.862984 4.858755 3.969434 5.130763 37 H 6.626187 9.746416 9.768494 4.951858 7.500228 38 H 4.586269 11.770395 11.275309 6.808615 8.466568 39 H 2.674211 14.048113 13.162807 8.982094 9.872378 40 H 2.674195 13.215022 11.195956 8.583398 8.043834 41 H 4.599858 10.737630 8.880354 6.245634 6.217307 42 H 11.057496 5.194269 2.568168 4.799988 6.248273 43 H 11.346336 4.809665 3.514614 4.755876 7.299969 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626471 2.241000 0.000000 39 H 8.338374 4.694446 2.459316 0.000000 40 H 6.546138 6.338403 4.959185 4.301993 0.000000 41 H 4.126992 4.792727 4.296606 4.958212 2.482296 42 H 2.485790 7.482423 8.850074 10.701303 8.920661 43 H 3.242066 6.968866 8.560438 10.613115 9.504466 41 42 43 41 H 0.000000 42 H 6.565478 0.000000 43 H 7.117915 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277820 0.0637782 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4040097565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000000 -0.000005 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1953 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000000183 -0.000000756 2 9 -0.000000165 0.000001211 -0.000000225 3 9 -0.000000050 0.000001053 0.000001216 4 8 -0.000000174 0.000000223 -0.000001291 5 1 -0.000000030 0.000001136 -0.000000953 6 7 -0.000000083 0.000001996 0.000000480 7 7 0.000000340 0.000001979 -0.000000567 8 7 0.000000339 0.000001532 -0.000000343 9 7 -0.000000096 -0.000000834 -0.000000216 10 7 -0.000000584 -0.000003811 0.000000473 11 6 0.000000067 0.000001968 -0.000001100 12 6 0.000000754 0.000002694 0.000001541 13 6 -0.000000056 0.000000895 0.000000284 14 6 0.000000670 0.000003133 -0.000000395 15 6 -0.000000673 -0.000000804 0.000000334 16 6 0.000000219 0.000001144 -0.000000223 17 6 0.000000829 0.000001711 0.000000214 18 6 0.000000135 0.000001344 0.000000947 19 6 -0.000000083 0.000000012 0.000001189 20 6 0.000001249 0.000002430 0.000000309 21 6 0.000000161 0.000000261 0.000000975 22 6 0.000000030 -0.000000091 -0.000000830 23 6 -0.000000412 -0.000000895 -0.000000629 24 6 -0.000000250 -0.000001182 -0.000000501 25 6 -0.000000193 -0.000001585 -0.000000139 26 6 -0.000000433 -0.000001989 -0.000000385 27 6 -0.000000314 -0.000002516 -0.000000529 28 6 -0.000000439 -0.000002762 0.000000149 29 6 -0.000000445 -0.000002393 0.000000858 30 6 -0.000000233 -0.000001836 0.000000351 31 6 -0.000000265 -0.000003024 0.000000501 32 1 0.000000353 0.000002780 -0.000000813 33 1 0.000000413 0.000001894 0.000000676 34 1 0.000000134 0.000000964 -0.000000602 35 1 0.000000393 0.000001271 0.000001204 36 1 0.000000083 0.000000106 0.000000171 37 1 -0.000000331 -0.000001119 -0.000001372 38 1 -0.000000400 -0.000002004 -0.000001073 39 1 -0.000000498 -0.000002928 -0.000000714 40 1 -0.000000275 -0.000002364 0.000001027 41 1 -0.000000180 -0.000001364 0.000000721 42 1 0.000000315 0.000000831 0.000000405 43 1 0.000000053 0.000000754 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000912 RMS 0.000000206 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 43 DE= 1.29D-10 DEPred=-2.29D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00012 0.00127 0.00272 0.00436 0.00825 Eigenvalues --- 0.01151 0.01500 0.01520 0.01702 0.01796 Eigenvalues --- 0.01808 0.01882 0.01923 0.01991 0.02078 Eigenvalues --- 0.02100 0.02143 0.02148 0.02166 0.02185 Eigenvalues --- 0.02192 0.02205 0.02213 0.02239 0.02352 Eigenvalues --- 0.02453 0.02496 0.02522 0.02574 0.02694 Eigenvalues --- 0.03237 0.03322 0.04399 0.05067 0.05812 Eigenvalues --- 0.05882 0.05995 0.06627 0.06758 0.07240 Eigenvalues --- 0.07982 0.08454 0.09179 0.10151 0.12375 Eigenvalues --- 0.12887 0.14655 0.15763 0.15843 0.15964 Eigenvalues --- 0.15990 0.16000 0.16006 0.16012 0.16090 Eigenvalues --- 0.16387 0.17014 0.18093 0.19639 0.21110 Eigenvalues --- 0.21976 0.22270 0.22820 0.22847 0.23745 Eigenvalues --- 0.23892 0.24128 0.24547 0.24668 0.25005 Eigenvalues --- 0.25234 0.25983 0.26263 0.27612 0.28008 Eigenvalues --- 0.29692 0.30328 0.30674 0.31950 0.32606 Eigenvalues --- 0.33312 0.34042 0.34308 0.34690 0.34992 Eigenvalues --- 0.35050 0.35211 0.35278 0.35345 0.35432 Eigenvalues --- 0.35455 0.35489 0.35581 0.35667 0.35945 Eigenvalues --- 0.36054 0.36501 0.37854 0.40185 0.42003 Eigenvalues --- 0.42511 0.43179 0.45764 0.45809 0.46497 Eigenvalues --- 0.46602 0.47638 0.48083 0.49210 0.50187 Eigenvalues --- 0.50652 0.51017 0.52040 0.52456 0.53854 Eigenvalues --- 0.55116 0.56788 0.57298 0.58814 0.62895 Eigenvalues --- 0.65285 0.67586 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.09302674D-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: 0.45041 0.54959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94972 -0.00000 -0.00001 -0.00000 -0.00001 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62077 -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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97949 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2.08746 -0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 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-3.13699 D19 0.00010 0.00000 -0.00000 0.00001 0.00001 0.00010 D20 -0.82764 0.00000 0.00002 -0.00002 -0.00000 -0.82764 D21 -2.98092 0.00000 0.00001 -0.00002 -0.00000 -2.98092 D22 1.22530 -0.00000 0.00002 -0.00002 -0.00000 1.22530 D23 2.30586 0.00000 0.00002 -0.00002 -0.00001 2.30585 D24 0.15258 -0.00000 0.00002 -0.00002 -0.00001 0.15258 D25 -1.92438 -0.00000 0.00002 -0.00002 -0.00001 -1.92439 D26 -0.00557 -0.00000 0.00000 -0.00000 -0.00000 -0.00557 D27 -3.13536 -0.00000 0.00000 -0.00000 0.00000 -3.13536 D28 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D29 -3.13784 0.00000 0.00000 -0.00000 0.00000 -3.13784 D30 1.20781 -0.00000 -0.00000 -0.00000 -0.00000 1.20781 D31 -1.29198 0.00000 -0.00000 -0.00000 -0.00001 -1.29198 D32 -2.59605 -0.00000 -0.00001 -0.00001 -0.00001 -2.59606 D33 -2.96638 -0.00000 -0.00000 -0.00000 -0.00000 -2.96639 D34 0.81702 0.00000 -0.00000 -0.00000 -0.00001 0.81701 D35 -0.48706 -0.00000 -0.00001 -0.00001 -0.00001 -0.48707 D36 -0.86411 -0.00000 -0.00000 -0.00000 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0.00002 3.06653 D55 -2.48429 0.00000 0.00002 0.00000 0.00002 -2.48426 D56 0.52012 0.00000 0.00001 0.00000 0.00001 0.52013 D57 1.22938 -0.00000 0.00002 0.00000 0.00003 1.22941 D58 -2.04939 -0.00000 0.00002 0.00000 0.00002 -2.04937 D59 -0.20651 0.00000 0.00001 0.00000 0.00001 -0.20650 D60 -2.55852 -0.00000 0.00001 0.00000 0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 0.00001 0.00000 0.00001 -2.83375 D68 0.50799 0.00000 0.00001 0.00001 0.00002 0.50800 D69 0.50608 0.00000 0.00001 0.00000 0.00001 0.50609 D70 -2.43536 0.00000 0.00001 0.00000 0.00002 -2.43534 D71 -0.27034 -0.00000 -0.00001 -0.00000 -0.00001 -0.27035 D72 2.65607 -0.00000 -0.00001 -0.00001 -0.00002 2.65605 D73 2.74675 0.00000 -0.00001 -0.00000 -0.00001 2.74674 D74 -0.25209 0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11274 0.00000 0.00002 -0.00000 0.00002 -0.11272 D76 3.01561 0.00000 0.00002 -0.00000 0.00002 3.01563 D77 1.20683 -0.00000 0.00002 -0.00000 0.00001 1.20684 D78 -1.94800 -0.00000 0.00002 -0.00000 0.00001 -1.94799 D79 -2.73003 0.00000 0.00002 -0.00000 0.00001 -2.73002 D80 0.39832 0.00000 0.00002 -0.00000 0.00001 0.39833 D81 0.00815 0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13247 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06010 0.00000 0.00003 0.00000 0.00003 -3.06007 D86 0.08281 0.00000 0.00003 0.00000 0.00003 0.08284 D87 0.08769 0.00000 0.00003 0.00000 0.00003 0.08772 D88 -3.05259 0.00000 0.00003 0.00000 0.00003 -3.05255 D89 -3.13544 0.00000 0.00000 -0.00000 0.00000 -3.13544 D90 0.01179 0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 0.00000 0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.921433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646934 5.300935 7.296882 2 9 0 -1.111841 7.920888 3.842875 3 9 0 3.888544 9.620324 3.883644 4 8 0 3.115294 5.624539 4.903756 5 1 0 3.257232 5.387639 3.965620 6 7 0 5.256034 7.457441 0.950125 7 7 0 4.349326 6.053435 2.457862 8 7 0 4.951164 7.088693 3.082006 9 7 0 2.054265 7.542679 8.479327 10 7 0 -0.391006 9.413494 15.446513 11 6 0 4.555404 6.320509 1.180828 12 6 0 5.483273 7.914963 2.169704 13 6 0 4.939544 7.173735 4.534413 14 6 0 3.539839 6.927042 5.063274 15 6 0 2.419479 8.005374 4.927428 16 6 0 1.063620 7.509130 4.595363 17 6 0 0.117126 8.359823 4.155081 18 6 0 0.345513 9.791163 4.256630 19 6 0 1.633117 10.179871 4.202753 20 6 0 2.658691 9.344424 4.365314 21 6 0 3.075541 7.577841 6.296612 22 6 0 2.296282 6.917812 7.364833 23 6 0 1.009141 5.522553 8.872330 24 6 0 1.323799 6.765005 9.351214 25 6 0 0.953308 7.318349 10.667589 26 6 0 0.295861 6.536062 11.626638 27 6 0 -0.053108 7.070039 12.856704 28 6 0 0.257729 8.404735 13.144186 29 6 0 0.917532 9.195930 12.197658 30 6 0 1.260832 8.651226 10.969322 31 6 0 -0.101653 8.963460 14.419487 32 1 0 4.187280 5.673304 0.398030 33 1 0 6.011078 8.818770 2.437576 34 1 0 0.834583 6.458325 4.722747 35 1 0 -0.485997 10.427084 4.555323 36 1 0 3.702741 8.371893 6.689569 37 1 0 0.445199 4.733809 9.348262 38 1 0 0.056550 5.499015 11.418410 39 1 0 -0.561409 6.461178 13.595703 40 1 0 1.155973 10.228424 12.427112 41 1 0 1.771299 9.254559 10.228305 42 1 0 5.326025 8.148699 4.820260 43 1 0 5.584857 6.391829 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138594 0.000000 3 F 5.944083 5.281438 0.000000 4 O 2.826279 4.926190 4.195812 0.000000 5 H 3.701065 5.051852 4.280291 0.977940 0.000000 6 N 7.612978 7.009466 3.892765 4.855254 4.168032 7 N 5.593325 5.935485 3.868833 2.772938 1.977191 8 N 5.646166 6.166968 2.860234 2.972026 2.558078 9 N 2.567004 5.627073 5.366702 4.194014 5.144403 10 N 9.353226 11.721428 12.331150 11.738827 12.701498 11 C 6.848711 6.462613 4.317255 4.051973 3.211006 12 C 6.916544 6.804047 2.896378 4.281169 3.816797 13 C 4.688272 6.136425 2.741149 2.421634 2.518697 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480543 2.911947 16 C 3.537596 2.338463 3.597760 2.802884 3.115964 17 C 4.644138 1.341825 3.985741 4.126900 4.327822 18 C 5.576645 2.406865 3.566704 5.044920 5.287137 19 C 5.777356 3.573137 2.345607 4.841416 5.065517 20 C 5.095836 4.064026 1.349320 3.786285 4.021710 21 C 2.868058 4.865457 3.264218 2.399379 3.203673 22 C 1.743720 5.002564 4.685887 2.898316 3.849611 23 C 1.714040 5.962046 7.068923 4.493981 5.398882 24 C 2.543265 6.132715 6.680201 4.928489 5.885569 25 C 3.989078 7.155740 7.741874 6.384744 7.345209 26 C 4.700822 8.030338 9.076012 7.346919 8.293358 27 C 6.077129 9.115589 10.127013 8.682029 9.635362 28 C 6.764203 9.414044 10.020884 9.154227 10.116619 29 C 6.302429 8.691747 8.839109 8.413442 9.367162 30 C 4.986014 7.546470 7.619111 7.027870 7.980505 31 C 8.197753 10.675774 11.285262 10.585192 11.547811 32 H 7.361125 6.708149 5.274250 4.631748 3.697876 33 H 7.418474 7.315534 2.690493 4.966963 4.657386 34 H 2.936943 2.588789 4.475377 2.435078 2.754785 35 H 6.192168 2.679605 4.498736 6.012914 6.305198 36 H 3.745123 5.611351 3.076738 3.328991 4.064990 37 H 2.444169 6.549132 8.099179 5.260841 6.108017 38 H 4.422166 8.038615 9.404364 7.198082 8.111773 39 H 6.774813 9.876810 11.140304 9.474601 10.415038 40 H 7.130248 9.173702 8.990416 9.035241 9.972228 41 H 4.923398 7.131962 6.698600 6.582872 7.508815 42 H 5.270590 6.515619 2.260372 3.356439 3.554400 43 H 4.715358 6.956700 3.797953 2.586325 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142411 0.000000 10 N 15.679938 14.229048 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412440 12 C 1.322247 2.198672 1.340954 7.190830 14.595424 13 C 3.609401 2.432179 1.454941 4.901357 12.349300 14 C 4.488279 2.864722 2.437908 3.775627 11.377418 15 C 4.915812 3.692307 3.264248 3.600480 10.978743 16 C 5.555787 4.181366 4.192853 4.008451 11.112606 17 C 6.123268 5.109941 5.112259 4.808257 11.351866 18 C 6.363368 5.765128 5.467643 5.080028 11.220453 19 C 5.578238 5.239267 4.671284 5.041948 11.450177 20 C 4.687261 4.162600 3.462750 4.531746 11.493406 21 C 5.775289 4.322308 3.753787 2.410081 9.955263 22 C 7.085182 5.388924 5.041845 1.300434 8.874881 23 C 9.194630 7.251488 7.177757 2.308169 7.766577 24 C 9.301625 7.561643 7.250208 1.377876 6.863507 25 C 10.628354 8.973994 8.577684 2.459861 5.388407 26 C 11.808479 10.036432 9.746178 3.743104 4.831444 27 C 13.042381 11.338026 10.981248 4.881172 3.508998 28 C 13.212704 11.681922 11.180688 5.072632 2.595989 29 C 12.179981 10.794263 10.188511 4.225090 3.509226 30 C 10.852238 9.419781 8.847023 2.838748 4.832686 31 C 14.573833 13.090452 12.553254 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564559 16.168072 33 H 2.153095 3.226285 2.128820 7.333999 14.511127 34 H 5.897469 4.200840 4.476118 4.095770 11.190810 35 H 7.401834 6.848978 6.548148 5.492771 10.938666 36 H 6.015825 4.868333 4.027366 2.570662 9.722539 37 H 10.054403 8.028776 8.069397 3.351700 7.732229 38 H 11.851373 9.951217 9.796936 4.099467 5.634631 39 H 13.955136 12.179207 11.887812 5.847110 3.488654 40 H 12.498403 11.270048 10.563730 4.858514 3.489131 41 H 10.072618 8.790518 8.116164 2.463641 5.650709 42 H 3.932007 3.305298 2.070184 4.945751 12.132658 43 H 4.146389 2.796533 2.086434 5.127375 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630113 4.123111 2.682687 1.560917 0.000000 16 C 5.026373 5.057850 3.890885 2.586393 1.481512 17 C 5.718679 5.738916 4.980603 3.820032 2.454177 18 C 6.263320 5.854226 5.294640 4.365500 2.817863 19 C 5.706703 4.907830 4.480994 3.867426 2.423212 20 C 4.783569 3.852574 3.153217 2.665954 1.471819 21 C 5.471939 4.789801 2.596758 1.469773 1.577298 22 C 6.610773 6.175806 3.881186 2.616044 2.671874 23 C 8.507169 8.406348 6.082105 4.783924 4.869878 24 C 8.797503 8.378407 6.036741 4.829442 4.723231 25 C 10.196539 9.648346 7.316204 6.184788 5.964152 26 C 11.282957 10.874015 8.501181 7.331712 7.179697 27 C 12.574827 12.065545 9.705558 8.582964 8.358347 28 C 12.881613 12.164927 9.877396 8.846296 8.505750 29 C 11.952937 11.092643 8.887698 7.932451 7.518611 30 C 10.587779 9.787971 7.558039 6.561104 6.185797 31 C 14.280597 13.503626 11.239727 10.244324 9.867787 32 H 1.080353 3.137429 4.463951 4.873966 5.392505 33 H 3.152730 1.080371 2.872464 4.071849 4.445285 34 H 5.138939 5.500012 4.171089 2.766597 2.224218 35 H 7.325769 6.901747 6.326232 5.358700 3.800649 36 H 5.939818 4.879371 2.758616 2.181505 2.210484 37 H 9.279999 9.329182 7.023213 5.722603 5.843347 38 H 11.212610 10.992028 8.604518 7.386495 7.348341 39 H 13.428726 13.007887 10.624274 9.478375 9.295657 40 H 12.381713 11.370666 9.270449 8.414751 7.923614 41 H 9.910436 8.972977 6.840176 5.934864 5.484515 42 H 4.145069 2.665484 1.087028 2.177605 2.912050 43 H 3.901833 3.166305 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638048 2.650376 22 C 3.088540 4.138916 4.660748 4.591249 3.875164 23 C 4.716133 5.576579 6.321877 6.624569 6.135219 24 C 4.820740 5.567701 6.005785 6.185761 5.770142 25 C 6.076224 6.648054 6.898160 7.102433 6.836079 26 C 7.139688 7.692998 8.056995 8.377331 8.136135 27 C 8.348033 8.798339 9.029102 9.349080 9.199478 28 C 8.633305 8.990317 8.995473 9.219112 9.149657 29 C 7.788551 8.125439 7.983823 8.086947 8.024917 30 C 6.478475 6.915697 6.870044 6.947072 6.785828 31 C 9.999318 10.284467 10.206307 10.434115 10.433170 32 H 5.544827 6.156214 6.826766 6.427193 5.617210 33 H 5.554146 6.156227 6.029356 4.912737 3.902690 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331263 36 H 3.477789 4.390946 4.382293 3.706262 2.727272 37 H 5.538493 6.342298 7.177150 7.585975 7.140525 38 H 7.183921 7.806653 8.354467 8.744237 8.444197 39 H 9.205707 9.653528 9.956384 10.337898 10.192263 40 H 8.290921 8.543849 8.222215 8.238332 8.248163 41 H 5.939476 6.357742 6.162930 6.097752 5.930447 42 H 4.315984 5.255441 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517877 4.955794 3.765195 2.422334 30 C 5.126358 4.131492 3.774827 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297340 7.325367 9.051909 9.463130 10.891675 33 H 5.004941 6.456873 8.791501 8.601565 9.775756 34 H 2.958421 3.054227 4.257368 4.664342 6.007901 35 H 4.882092 5.286720 6.702717 6.299742 7.006827 36 H 1.085501 2.132711 4.487613 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945954 38 H 6.298305 4.843643 2.718548 2.735315 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899428 4.635147 3.406689 41 H 4.468853 3.733024 4.043195 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201771 7.348564 43 H 3.087649 4.117416 6.093169 6.141806 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915079 13.234437 13.614940 12.740932 11.365928 33 H 11.059535 12.181570 12.161577 11.015700 9.766453 34 H 6.925314 8.205086 8.662673 7.960882 6.634018 35 H 8.108936 8.964936 8.855032 7.867078 6.880732 36 H 6.273098 7.337219 7.316507 6.226995 4.935305 37 H 2.908851 4.244461 5.283927 5.315325 4.317320 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615679 9.730520 9.748894 8.657800 7.388457 43 H 8.523821 9.739700 9.983864 9.070080 7.753052 31 32 33 34 35 31 C 0.000000 32 H 15.027352 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058777 5.528111 6.131053 0.000000 35 H 9.979562 7.856273 7.020221 4.186049 0.000000 36 H 8.635682 6.862989 4.858761 3.969440 5.130724 37 H 6.626184 9.746408 9.768495 4.951865 7.500185 38 H 4.586270 11.770389 11.275307 6.808635 8.466533 39 H 2.674212 14.048109 13.162812 8.982101 9.872313 40 H 2.674195 13.215019 11.195981 8.583365 8.043668 41 H 4.599858 10.737628 8.880377 6.245600 6.217147 42 H 11.057517 5.194269 2.568166 4.799991 6.248266 43 H 11.346349 4.809667 3.514616 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626468 2.241004 0.000000 39 H 8.338375 4.694445 2.459316 0.000000 40 H 6.546154 6.338400 4.959185 4.301993 0.000000 41 H 4.127011 4.792724 4.296606 4.958213 2.482295 42 H 2.485796 7.482429 8.850072 10.701308 8.920694 43 H 3.242062 6.968860 8.560418 10.613105 9.504497 41 42 43 41 H 0.000000 42 H 6.565513 0.000000 43 H 7.117947 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4046031648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000010 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2290 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000062 -0.000000054 -0.000001046 2 9 0.000000090 0.000001385 -0.000000118 3 9 0.000000306 0.000001297 0.000001005 4 8 0.000000080 0.000000738 -0.000000846 5 1 0.000000105 0.000001293 -0.000000849 6 7 0.000000298 0.000002384 0.000000355 7 7 0.000000147 0.000001810 -0.000000516 8 7 0.000000337 0.000001651 -0.000000080 9 7 -0.000000088 -0.000000700 -0.000000000 10 7 -0.000000491 -0.000003710 0.000000610 11 6 0.000000437 0.000002540 -0.000000679 12 6 0.000000351 0.000002121 0.000000403 13 6 0.000000171 0.000001000 0.000000074 14 6 0.000000158 0.000000785 -0.000000203 15 6 -0.000000159 0.000000934 0.000000094 16 6 0.000000205 0.000001012 -0.000000096 17 6 0.000000470 0.000001427 0.000000299 18 6 0.000000141 0.000001013 0.000000825 19 6 0.000000308 0.000001369 0.000001091 20 6 0.000000225 0.000000938 0.000000873 21 6 0.000000064 0.000000262 0.000000252 22 6 -0.000000078 -0.000000288 -0.000000360 23 6 -0.000000255 -0.000000904 -0.000000901 24 6 -0.000000123 -0.000000957 -0.000000516 25 6 -0.000000254 -0.000001600 -0.000000172 26 6 -0.000000425 -0.000002029 -0.000000565 27 6 -0.000000440 -0.000002572 -0.000000420 28 6 -0.000000389 -0.000002718 0.000000209 29 6 -0.000000279 -0.000002296 0.000000672 30 6 -0.000000180 -0.000001800 0.000000394 31 6 -0.000000469 -0.000003196 0.000000489 32 1 0.000000373 0.000002798 -0.000000687 33 1 0.000000340 0.000001819 0.000000792 34 1 0.000000117 0.000001058 -0.000000580 35 1 0.000000241 0.000001172 0.000000992 36 1 0.000000037 0.000000088 0.000000396 37 1 -0.000000265 -0.000001068 -0.000001394 38 1 -0.000000415 -0.000001909 -0.000001085 39 1 -0.000000524 -0.000002860 -0.000000698 40 1 -0.000000246 -0.000002408 0.000001103 41 1 -0.000000147 -0.000001441 0.000000725 42 1 0.000000196 0.000000862 0.000000451 43 1 0.000000090 0.000000753 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001082 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 0.000000067 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 44 DE= -1.66D-10 DEPred=-5.92D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00001 0.00153 0.00224 0.00441 0.00889 Eigenvalues --- 0.01270 0.01511 0.01569 0.01735 0.01804 Eigenvalues --- 0.01846 0.01887 0.01926 0.02021 0.02076 Eigenvalues --- 0.02098 0.02145 0.02154 0.02184 0.02186 Eigenvalues --- 0.02205 0.02210 0.02232 0.02245 0.02403 Eigenvalues --- 0.02488 0.02506 0.02527 0.02579 0.02690 Eigenvalues --- 0.03208 0.03485 0.04574 0.05128 0.05827 Eigenvalues --- 0.05981 0.06030 0.06620 0.06729 0.07241 Eigenvalues --- 0.08287 0.08724 0.09202 0.10293 0.12610 Eigenvalues --- 0.12923 0.15070 0.15839 0.15890 0.15990 Eigenvalues --- 0.15999 0.16006 0.16008 0.16047 0.16110 Eigenvalues --- 0.16523 0.17222 0.18117 0.20429 0.21176 Eigenvalues --- 0.22010 0.22709 0.22822 0.22938 0.23754 Eigenvalues --- 0.23924 0.24174 0.24559 0.24843 0.25029 Eigenvalues --- 0.25340 0.26104 0.26371 0.27865 0.28193 Eigenvalues --- 0.29794 0.30536 0.30993 0.32186 0.32755 Eigenvalues --- 0.33339 0.34170 0.34346 0.34713 0.34999 Eigenvalues --- 0.35073 0.35250 0.35309 0.35421 0.35440 Eigenvalues --- 0.35457 0.35560 0.35670 0.35694 0.35986 Eigenvalues --- 0.36061 0.36609 0.38309 0.40220 0.41993 Eigenvalues --- 0.42518 0.43976 0.45768 0.46132 0.46580 Eigenvalues --- 0.47089 0.47757 0.48175 0.49575 0.50364 Eigenvalues --- 0.50771 0.51123 0.52187 0.52480 0.54049 Eigenvalues --- 0.55123 0.57015 0.58308 0.59943 0.63676 Eigenvalues --- 0.66705 0.78576 1.29893 Eigenvalue 1 is 1.26D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49120 0.49051 0.46226 0.46157 -0.10011 D25 D23 D19 D83 D92 1 -0.09624 -0.09048 0.09004 0.06529 0.05952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.15303214D-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: 0.24781 0.75219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 0.00001 -0.00001 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 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1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 0.00000 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 -0.00000 0.00861 D2 3.13765 0.00000 0.00000 -0.00000 -0.00000 3.13765 D3 -0.00906 -0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13166 0.00000 0.00000 -0.00000 0.00000 3.13166 D5 -0.89805 -0.00000 0.00000 -0.00001 -0.00000 -0.89806 D6 1.64438 -0.00000 0.00000 -0.00000 -0.00000 1.64438 D7 2.86393 0.00000 -0.00000 0.00000 -0.00000 2.86393 D8 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00551 0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 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 -0.00283 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 0.00000 0.00000 3.13427 D18 -3.13699 0.00000 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0.00001 3.06654 D55 -2.48426 0.00000 -0.00002 0.00003 0.00001 -2.48425 D56 0.52013 -0.00000 -0.00001 0.00002 0.00001 0.52014 D57 1.22941 -0.00000 -0.00002 0.00003 0.00001 1.22942 D58 -2.04937 -0.00000 -0.00001 0.00002 0.00001 -2.04937 D59 -0.20650 -0.00000 -0.00001 0.00001 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00001 0.00001 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00001 0.00001 0.00000 -2.83375 D68 0.50800 -0.00000 -0.00001 0.00002 0.00000 0.50801 D69 0.50609 -0.00000 -0.00001 0.00001 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00002 0.00000 -2.43534 D71 -0.27035 0.00000 0.00001 -0.00001 -0.00000 -0.27035 D72 2.65605 0.00000 0.00001 -0.00002 -0.00000 2.65605 D73 2.74674 -0.00000 0.00001 -0.00001 -0.00001 2.74673 D74 -0.25209 0.00000 -0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11272 -0.00000 -0.00001 0.00002 0.00000 -0.11271 D76 3.01563 -0.00000 -0.00001 0.00002 0.00000 3.01563 D77 1.20684 -0.00000 -0.00001 0.00001 0.00000 1.20685 D78 -1.94799 -0.00000 -0.00001 0.00001 0.00000 -1.94799 D79 -2.73002 -0.00000 -0.00001 0.00001 0.00001 -2.73002 D80 0.39833 -0.00000 -0.00001 0.00001 0.00000 0.39833 D81 0.00815 0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 -0.00000 0.00000 -0.00000 0.00317 D85 -3.06007 -0.00000 -0.00002 -0.00001 -0.00003 -3.06010 D86 0.08284 -0.00000 -0.00002 -0.00000 -0.00003 0.08281 D87 0.08772 -0.00000 -0.00002 -0.00001 -0.00003 0.08769 D88 -3.05255 -0.00000 -0.00002 -0.00001 -0.00003 -3.05258 D89 -3.13544 -0.00000 -0.00000 0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.535120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646948 5.300931 7.296886 2 9 0 -1.111848 7.920879 3.842889 3 9 0 3.888530 9.620324 3.883626 4 8 0 3.115299 5.624539 4.903756 5 1 0 3.257237 5.387640 3.965620 6 7 0 5.256043 7.457439 0.950123 7 7 0 4.349325 6.053439 2.457861 8 7 0 4.951166 7.088697 3.082004 9 7 0 2.054264 7.542680 8.479325 10 7 0 -0.391009 9.413499 15.446508 11 6 0 4.555408 6.320510 1.180827 12 6 0 5.483279 7.914963 2.169701 13 6 0 4.939543 7.173743 4.534411 14 6 0 3.539840 6.927044 5.063272 15 6 0 2.419477 8.005372 4.927426 16 6 0 1.063618 7.509125 4.595364 17 6 0 0.117119 8.359816 4.155091 18 6 0 0.345502 9.791157 4.256644 19 6 0 1.633105 10.179866 4.202759 20 6 0 2.658683 9.344423 4.365311 21 6 0 3.075541 7.577844 6.296610 22 6 0 2.296285 6.917812 7.364832 23 6 0 1.009154 5.522547 8.872334 24 6 0 1.323803 6.765003 9.351214 25 6 0 0.953309 7.318349 10.667588 26 6 0 0.295837 6.536071 11.626627 27 6 0 -0.053133 7.070049 12.856692 28 6 0 0.257728 8.404738 13.144184 29 6 0 0.917555 9.195924 12.197665 30 6 0 1.260856 8.651219 10.969330 31 6 0 -0.101655 8.963463 14.419483 32 1 0 4.187283 5.673304 0.398030 33 1 0 6.011088 8.818769 2.437573 34 1 0 0.834586 6.458319 4.722745 35 1 0 -0.486006 10.427075 4.555347 36 1 0 3.702738 8.371897 6.689567 37 1 0 0.445220 4.733799 9.348268 38 1 0 0.056504 5.499030 11.418391 39 1 0 -0.561454 6.461195 13.595683 40 1 0 1.156013 10.228412 12.427125 41 1 0 1.771341 9.254546 10.228320 42 1 0 5.326019 8.148709 4.820255 43 1 0 5.584861 6.391841 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138596 0.000000 3 F 5.944088 5.281435 0.000000 4 O 2.826278 4.926194 4.195812 0.000000 5 H 3.701065 5.051857 4.280288 0.977940 0.000000 6 N 7.612981 7.009487 3.892763 4.855256 4.168034 7 N 5.593324 5.935491 3.868825 2.772936 1.977191 8 N 5.646166 6.166977 2.860232 2.972026 2.558079 9 N 2.567003 5.627063 5.366711 4.194015 5.144403 10 N 9.353226 11.721412 12.331159 11.738827 12.701498 11 C 6.848712 6.462627 4.317247 4.051973 3.211007 12 C 6.916547 6.804065 2.896380 4.281171 3.816799 13 C 4.688270 6.136428 2.741151 2.421635 2.518699 14 C 3.349076 4.910727 2.960896 1.379202 1.911667 15 C 3.677654 3.695080 2.419856 2.480543 2.911947 16 C 3.537600 2.338464 3.597757 2.802885 3.115965 17 C 4.644140 1.341826 3.985739 4.126902 4.327825 18 C 5.576644 2.406866 3.566704 5.044922 5.287141 19 C 5.777354 3.573136 2.345608 4.841415 5.065518 20 C 5.095839 4.064026 1.349320 3.786285 4.021710 21 C 2.868059 4.865455 3.264226 2.399380 3.203674 22 C 1.743720 5.002559 4.685895 2.898316 3.849610 23 C 1.714040 5.962043 7.068931 4.493981 5.398882 24 C 2.543265 6.132706 6.680209 4.928489 5.885569 25 C 3.989078 7.155727 7.741883 6.384744 7.345209 26 C 4.700822 8.030308 9.076019 7.346922 8.293360 27 C 6.077130 9.115560 10.127020 8.682031 9.635363 28 C 6.764203 9.414029 10.020893 9.154227 10.116619 29 C 6.302429 8.691748 8.839120 8.413440 9.367161 30 C 4.986015 7.546474 7.619123 7.027869 7.980504 31 C 8.197753 10.675758 11.285271 10.585192 11.547811 32 H 7.361126 6.708162 5.274239 4.631748 3.697876 33 H 7.418478 7.315554 2.690504 4.966966 4.657388 34 H 2.936950 2.588790 4.475374 2.435078 2.754783 35 H 6.192163 2.679607 4.498736 6.012914 6.305201 36 H 3.745123 5.611348 3.076750 3.328991 4.064991 37 H 2.444169 6.549132 8.099187 5.260840 6.108016 38 H 4.422167 8.038571 9.404369 7.198087 8.111775 39 H 6.774814 9.876771 11.140310 9.474604 10.415039 40 H 7.130248 9.173713 8.990428 9.035239 9.972226 41 H 4.923398 7.131982 6.698614 6.582869 7.508813 42 H 5.270589 6.515618 2.260376 3.356440 3.554401 43 H 4.715355 6.956703 3.797955 2.586326 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613863 6.142412 0.000000 10 N 15.679941 14.229046 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412440 12 C 1.322247 2.198672 1.340954 7.190834 14.595427 13 C 3.609401 2.432180 1.454941 4.901357 12.349298 14 C 4.488281 2.864720 2.437909 3.775627 11.377417 15 C 4.915819 3.692304 3.264249 3.600479 10.978741 16 C 5.555797 4.181365 4.192857 4.008448 11.112601 17 C 6.123287 5.109945 5.112266 4.808248 11.351852 18 C 6.363390 5.765133 5.467651 5.080015 11.220434 19 C 5.578255 5.239268 4.671290 5.041939 11.450164 20 C 4.687269 4.162597 3.462753 4.531746 11.493404 21 C 5.775293 4.322306 3.753788 2.410081 9.955262 22 C 7.085185 5.388922 5.041846 1.300434 8.874880 23 C 9.194634 7.251487 7.177758 2.308169 7.766578 24 C 9.301629 7.561642 7.250209 1.377876 6.863507 25 C 10.628357 8.973992 8.577685 2.459861 5.388407 26 C 11.808484 10.036432 9.746182 3.743105 4.831444 27 C 13.042385 11.338026 10.981252 4.881172 3.508998 28 C 13.212707 11.681921 11.180688 5.072631 2.595989 29 C 12.179983 10.794259 10.188508 4.225088 3.509226 30 C 10.852241 9.419778 8.847021 2.838746 4.832686 31 C 14.573836 13.090450 12.553254 6.477043 1.158032 32 H 2.151788 2.100872 3.128989 8.564559 16.168071 33 H 2.153095 3.226285 2.128820 7.334005 14.511132 34 H 5.897474 4.200836 4.476119 4.095772 11.190812 35 H 7.401858 6.848983 6.548156 5.492751 10.938636 36 H 6.015829 4.868332 4.027367 2.570663 9.722537 37 H 10.054405 8.028774 8.069397 3.351700 7.732232 38 H 11.851379 9.951220 9.796944 4.099470 5.634631 39 H 13.955141 12.179208 11.887817 5.847111 3.488654 40 H 12.498404 11.270043 10.563725 4.858512 3.489131 41 H 10.072620 8.790513 8.116158 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132657 43 H 4.146388 2.796537 2.086435 5.127374 12.455912 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622940 1.516485 0.000000 15 C 4.630115 4.123118 2.682686 1.560916 0.000000 16 C 5.026377 5.057860 3.890886 2.586393 1.481513 17 C 5.718691 5.738932 4.980605 3.820032 2.454177 18 C 6.263334 5.854246 5.294642 4.365499 2.817863 19 C 5.706712 4.907846 4.480994 3.867424 2.423210 20 C 4.783571 3.852584 3.153216 2.665954 1.471819 21 C 5.471941 4.789805 2.596757 1.469774 1.577297 22 C 6.610774 6.175810 3.881185 2.616045 2.671874 23 C 8.507170 8.406351 6.082104 4.783924 4.869880 24 C 8.797504 8.378411 6.036741 4.829443 4.723231 25 C 10.196540 9.648350 7.316203 6.184789 5.964152 26 C 11.282959 10.874022 8.501186 7.331714 7.179692 27 C 12.574828 12.065551 9.705562 8.582965 8.358343 28 C 12.881613 12.164930 9.877395 8.846296 8.505748 29 C 11.952937 11.092644 8.887692 7.932449 7.518614 30 C 10.587779 9.787972 7.558033 6.561102 6.185800 31 C 14.280598 13.503629 11.239726 10.244324 9.867786 32 H 1.080353 3.137429 4.463951 4.873965 5.392505 33 H 3.152731 1.080371 2.872463 4.071853 4.445295 34 H 5.138939 5.500018 4.171088 2.766597 2.224219 35 H 7.325785 6.901767 6.326231 5.358697 3.800648 36 H 5.939819 4.879375 2.758615 2.181506 2.210484 37 H 9.280000 9.329184 7.023211 5.722603 5.843349 38 H 11.212613 10.992037 8.604529 7.386500 7.348334 39 H 13.428728 13.007894 10.624281 9.478378 9.295650 40 H 12.381713 11.370665 9.270439 8.414748 7.923619 41 H 9.910436 8.972977 6.840165 5.934861 5.484523 42 H 4.145069 2.665484 1.087028 2.177605 2.912047 43 H 3.901835 3.166302 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442432 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734950 4.063660 3.638043 2.650376 22 C 3.088539 4.138911 4.660740 4.591243 3.875165 23 C 4.716135 5.576576 6.321871 6.624565 6.135221 24 C 4.820738 5.567693 6.005774 6.185753 5.770143 25 C 6.076221 6.648044 6.898145 7.102423 6.836079 26 C 7.139676 7.692973 8.056966 8.377311 8.136129 27 C 8.348022 8.798316 9.029074 9.349060 9.199472 28 C 8.633301 8.990305 8.995455 9.219100 9.149656 29 C 7.788555 8.125439 7.983818 8.086944 8.024921 30 C 6.478481 6.915700 6.870042 6.947072 6.785833 31 C 9.999314 10.284455 10.206289 10.434102 10.433168 32 H 5.544830 6.156223 6.826778 6.427199 5.617210 33 H 5.554159 6.156246 6.029380 4.912759 3.902704 34 H 1.082994 2.110138 3.400627 3.841606 3.432883 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477789 4.390943 4.382288 3.706257 2.727274 37 H 5.538497 6.342298 7.177148 7.585972 7.140528 38 H 7.183902 7.806619 8.354429 8.744212 8.444189 39 H 9.205692 9.653497 9.956348 10.337873 10.192255 40 H 8.290931 8.543858 8.222219 8.238335 8.248170 41 H 5.939491 6.357759 6.162944 6.097763 5.930458 42 H 4.315983 5.255440 5.274547 4.259638 2.958275 43 H 4.670259 5.864391 6.283178 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517876 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297340 7.325367 9.051909 9.463130 10.891675 33 H 5.004947 6.456878 8.791505 8.601571 9.775762 34 H 2.958423 3.054230 4.257373 4.664344 6.007903 35 H 4.882084 5.286708 6.702706 6.299723 7.006804 36 H 1.085501 2.132711 4.487613 3.914819 4.949139 37 H 4.931511 3.482869 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718548 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654247 3.406312 40 H 6.949339 6.155250 5.899430 4.635147 3.406689 41 H 4.468849 3.733022 4.043196 2.677205 2.147321 42 H 2.751393 4.143582 6.476990 6.201771 7.348564 43 H 3.087647 4.117414 6.093166 6.141804 7.421065 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234436 13.614939 12.740932 11.365929 33 H 11.059544 12.181578 12.161582 11.015703 9.766456 34 H 6.925307 8.205081 8.662675 7.960891 6.634028 35 H 8.108896 8.964895 8.855004 7.867066 6.880725 36 H 6.273102 7.337222 7.316506 6.226991 4.935300 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615686 9.730525 9.748893 8.657794 7.388450 43 H 8.523829 9.739706 9.983862 9.070069 7.753040 31 32 33 34 35 31 C 0.000000 32 H 15.027352 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058778 5.528109 6.131061 0.000000 35 H 9.979532 7.856288 7.020246 4.186050 0.000000 36 H 8.635680 6.862990 4.858767 3.969442 5.130715 37 H 6.626187 9.746408 9.768499 4.951872 7.500177 38 H 4.586269 11.770389 11.275319 6.808621 8.466482 39 H 2.674212 14.048108 13.162822 8.982091 9.872263 40 H 2.674194 13.215020 11.195981 8.583379 8.043668 41 H 4.599858 10.737629 8.880377 6.245618 6.217159 42 H 11.057516 5.194269 2.568165 4.799990 6.248261 43 H 11.346346 4.809670 3.514610 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626475 2.241001 0.000000 39 H 8.338379 4.694446 2.459316 0.000000 40 H 6.546147 6.338403 4.959185 4.301993 0.000000 41 H 4.127002 4.792727 4.296607 4.958212 2.482295 42 H 2.485796 7.482427 8.850084 10.701317 8.920683 43 H 3.242059 6.968856 8.560435 10.613117 9.504480 41 42 43 41 H 0.000000 42 H 6.565499 0.000000 43 H 7.117927 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4044642636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000022 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2387 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3043 2899. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000102 -0.000001097 2 9 0.000000111 0.000001371 -0.000000137 3 9 0.000000161 0.000001248 0.000001089 4 8 0.000000066 0.000000845 -0.000000761 5 1 0.000000110 0.000001308 -0.000000935 6 7 0.000000301 0.000002542 0.000000005 7 7 0.000000388 0.000002001 -0.000000437 8 7 0.000000190 0.000001481 -0.000000177 9 7 -0.000000120 -0.000000663 0.000000105 10 7 -0.000000523 -0.000003709 0.000000638 11 6 0.000000301 0.000002420 -0.000000405 12 6 0.000000303 0.000002007 0.000000700 13 6 0.000000090 0.000000942 0.000000022 14 6 0.000000393 0.000001046 -0.000000205 15 6 -0.000000083 0.000000765 0.000000026 16 6 0.000000229 0.000001006 -0.000000010 17 6 0.000000263 0.000001588 0.000000288 18 6 0.000000175 0.000000932 0.000000847 19 6 0.000000279 0.000001411 0.000001063 20 6 0.000000434 0.000000992 0.000000845 21 6 0.000000035 0.000000091 0.000000163 22 6 -0.000000050 -0.000000321 -0.000000393 23 6 -0.000000236 -0.000000776 -0.000000978 24 6 -0.000000129 -0.000001036 -0.000000462 25 6 -0.000000261 -0.000001586 -0.000000193 26 6 -0.000000310 -0.000002038 -0.000000560 27 6 -0.000000348 -0.000002484 -0.000000360 28 6 -0.000000428 -0.000002706 0.000000267 29 6 -0.000000412 -0.000002312 0.000000700 30 6 -0.000000277 -0.000001785 0.000000356 31 6 -0.000000425 -0.000003230 0.000000373 32 1 0.000000400 0.000002797 -0.000000746 33 1 0.000000352 0.000001881 0.000000766 34 1 0.000000092 0.000000986 -0.000000547 35 1 0.000000256 0.000001156 0.000001001 36 1 0.000000024 0.000000086 0.000000374 37 1 -0.000000265 -0.000001037 -0.000001394 38 1 -0.000000318 -0.000001953 -0.000001066 39 1 -0.000000434 -0.000002891 -0.000000674 40 1 -0.000000321 -0.000002392 0.000001061 41 1 -0.000000205 -0.000001427 0.000000685 42 1 0.000000158 0.000000792 0.000000446 43 1 0.000000116 0.000000756 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000066 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 45 DE= -1.18D-11 DEPred=-1.54D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00006 0.00141 0.00243 0.00407 0.00751 Eigenvalues --- 0.00853 0.01494 0.01519 0.01667 0.01746 Eigenvalues --- 0.01805 0.01877 0.01918 0.01999 0.02065 Eigenvalues --- 0.02095 0.02099 0.02145 0.02157 0.02186 Eigenvalues --- 0.02188 0.02205 0.02219 0.02242 0.02342 Eigenvalues --- 0.02445 0.02499 0.02524 0.02559 0.02690 Eigenvalues --- 0.03202 0.03293 0.04417 0.04732 0.05672 Eigenvalues --- 0.05820 0.06020 0.06612 0.06765 0.07180 Eigenvalues --- 0.07329 0.08499 0.08987 0.09622 0.12353 Eigenvalues --- 0.12863 0.14333 0.15761 0.15867 0.15972 Eigenvalues --- 0.15995 0.16000 0.16007 0.16014 0.16083 Eigenvalues --- 0.16302 0.17008 0.18132 0.19241 0.21152 Eigenvalues --- 0.22014 0.22384 0.22802 0.22866 0.23785 Eigenvalues --- 0.23858 0.24117 0.24552 0.24726 0.24956 Eigenvalues --- 0.25140 0.25971 0.26321 0.27397 0.28006 Eigenvalues --- 0.29063 0.29898 0.30584 0.31855 0.32599 Eigenvalues --- 0.33089 0.33450 0.34363 0.34713 0.34989 Eigenvalues --- 0.35027 0.35190 0.35278 0.35338 0.35430 Eigenvalues --- 0.35455 0.35469 0.35575 0.35671 0.35937 Eigenvalues --- 0.36054 0.36355 0.37825 0.40154 0.41975 Eigenvalues --- 0.42509 0.43282 0.45772 0.45949 0.46528 Eigenvalues --- 0.46716 0.47185 0.48047 0.48986 0.50374 Eigenvalues --- 0.50546 0.51213 0.52096 0.52202 0.53817 Eigenvalues --- 0.55094 0.56758 0.56948 0.58651 0.61972 Eigenvalues --- 0.65002 0.67037 1.29768 Eigenvalue 1 is 5.75D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.45558 0.44752 0.44687 0.43881 0.10260 D25 D23 D72 D77 D68 1 0.10238 0.09504 -0.09292 -0.08916 0.08387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.04190506D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34677 0.44698 0.20626 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 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0.01179 D91 0.00484 -0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.020908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646929 5.300942 7.296881 2 9 0 -1.111840 7.920868 3.842854 3 9 0 3.888538 9.620325 3.883641 4 8 0 3.115297 5.624542 4.903760 5 1 0 3.257237 5.387641 3.965625 6 7 0 5.256039 7.457442 0.950132 7 7 0 4.349330 6.053437 2.457869 8 7 0 4.951166 7.088697 3.082012 9 7 0 2.054259 7.542684 8.479328 10 7 0 -0.390984 9.413484 15.446527 11 6 0 4.555409 6.320510 1.180835 12 6 0 5.483275 7.914967 2.169710 13 6 0 4.939543 7.173743 4.534419 14 6 0 3.539838 6.927047 5.063277 15 6 0 2.419474 8.005374 4.927424 16 6 0 1.063618 7.509124 4.595356 17 6 0 0.117123 8.359811 4.155065 18 6 0 0.345504 9.791152 4.256607 19 6 0 1.633107 10.179864 4.202733 20 6 0 2.658684 9.344423 4.365305 21 6 0 3.075534 7.577848 6.296611 22 6 0 2.296277 6.917818 7.364832 23 6 0 1.009135 5.522557 8.872329 24 6 0 1.323794 6.765009 9.351214 25 6 0 0.953307 7.318351 10.667591 26 6 0 0.295843 6.536069 11.626632 27 6 0 -0.053120 7.070043 12.856701 28 6 0 0.257739 8.404732 13.144194 29 6 0 0.917557 9.195922 12.197673 30 6 0 1.260852 8.651221 10.969334 31 6 0 -0.101636 8.963453 14.419498 32 1 0 4.187287 5.673303 0.398037 33 1 0 6.011079 8.818775 2.437581 34 1 0 0.834585 6.458319 4.722744 35 1 0 -0.486008 10.427072 4.555293 36 1 0 3.702730 8.371904 6.689567 37 1 0 0.445195 4.733812 9.348261 38 1 0 0.056513 5.499028 11.418396 39 1 0 -0.561434 6.461185 13.595694 40 1 0 1.156016 10.228410 12.427135 41 1 0 1.771330 9.254551 10.228323 42 1 0 5.326021 8.148708 4.820264 43 1 0 5.584857 6.391838 4.943740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138592 0.000000 3 F 5.944080 5.281439 0.000000 4 O 2.826278 4.926187 4.195810 0.000000 5 H 3.701064 5.051845 4.280289 0.977940 0.000000 6 N 7.612975 7.009457 3.892762 4.855252 4.168031 7 N 5.593322 5.935475 3.868830 2.772936 1.977190 8 N 5.646164 6.166963 2.860232 2.972025 2.558077 9 N 2.567003 5.627086 5.366704 4.194014 5.144402 10 N 9.353226 11.721466 12.331157 11.738825 12.701498 11 C 6.848708 6.462601 4.317251 4.051971 3.211005 12 C 6.916542 6.804042 2.896376 4.281168 3.816796 13 C 4.688271 6.136423 2.741147 2.421634 2.518698 14 C 3.349076 4.910725 2.960892 1.379202 1.911668 15 C 3.677649 3.695079 2.419856 2.480542 2.911946 16 C 3.537592 2.338463 3.597761 2.802882 3.115961 17 C 4.644135 1.341826 3.985742 4.126897 4.327816 18 C 5.576644 2.406866 3.566705 5.044918 5.287132 19 C 5.777354 3.573137 2.345608 4.841413 5.065512 20 C 5.095834 4.064027 1.349320 3.786283 4.021708 21 C 2.868058 4.865459 3.264217 2.399379 3.203673 22 C 1.743720 5.002569 4.685887 2.898316 3.849610 23 C 1.714040 5.962051 7.068923 4.493980 5.398881 24 C 2.543264 6.132728 6.680202 4.928488 5.885568 25 C 3.989078 7.155760 7.741876 6.384743 7.345208 26 C 4.700821 8.030345 9.076013 7.346919 8.293357 27 C 6.077129 9.115604 10.127015 8.682028 9.635361 28 C 6.764203 9.414075 10.020889 9.154225 10.116618 29 C 6.302429 8.691790 8.839116 8.413440 9.367161 30 C 4.986015 7.546509 7.619118 7.027869 7.980505 31 C 8.197753 10.675809 11.285267 10.585190 11.547810 32 H 7.361122 6.708134 5.274246 4.631747 3.697875 33 H 7.418473 7.315531 2.690492 4.966962 4.657386 34 H 2.936938 2.588789 4.475378 2.435076 2.754782 35 H 6.192168 2.679607 4.498735 6.012913 6.305193 36 H 3.745124 5.611354 3.076735 3.328991 4.064990 37 H 2.444169 6.549137 8.099179 5.260839 6.108015 38 H 4.422166 8.038607 9.404363 7.198083 8.111772 39 H 6.774812 9.876817 11.140305 9.474600 10.415036 40 H 7.130249 9.173756 8.990425 9.035239 9.972227 41 H 4.923399 7.132012 6.698608 6.582870 7.508815 42 H 5.270590 6.515620 2.260371 3.356440 3.554401 43 H 4.715358 6.956697 3.797951 2.586324 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182142 6.613862 6.142409 0.000000 10 N 15.679938 14.229045 13.668373 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412439 12 C 1.322247 2.198672 1.340954 7.190829 14.595422 13 C 3.609400 2.432179 1.454941 4.901355 12.349294 14 C 4.488277 2.864720 2.437907 3.775626 11.377417 15 C 4.915810 3.692304 3.264247 3.600484 10.978751 16 C 5.555783 4.181361 4.192850 4.008458 11.112622 17 C 6.123261 5.109933 5.112254 4.808268 11.351895 18 C 6.363359 5.765119 5.467638 5.080041 11.220488 19 C 5.578228 5.239257 4.671278 5.041959 11.450204 20 C 4.687255 4.162594 3.462747 4.531752 11.493421 21 C 5.775287 4.322306 3.753787 2.410081 9.955263 22 C 7.085180 5.388921 5.041844 1.300434 8.874881 23 C 9.194628 7.251485 7.177755 2.308169 7.766577 24 C 9.301623 7.561641 7.250207 1.377876 6.863507 25 C 10.628352 8.973991 8.577682 2.459861 5.388407 26 C 11.808477 10.036429 9.746177 3.743104 4.831444 27 C 13.042379 11.338023 10.981247 4.881172 3.508998 28 C 13.212703 11.681920 11.180685 5.072632 2.595989 29 C 12.179980 10.794260 10.188507 4.225089 3.509226 30 C 10.852237 9.419778 8.847020 2.838747 4.832687 31 C 14.573832 13.090449 12.553251 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564558 16.168072 33 H 2.153095 3.226285 2.128820 7.333998 14.511125 34 H 5.897466 4.200836 4.476116 4.095775 11.190824 35 H 7.401824 6.848969 6.548143 5.492787 10.938709 36 H 6.015823 4.868331 4.027364 2.570663 9.722538 37 H 10.054399 8.028772 8.069395 3.351700 7.732230 38 H 11.851372 9.951216 9.796937 4.099469 5.634631 39 H 13.955134 12.179204 11.887811 5.847110 3.488654 40 H 12.498402 11.270045 10.563725 4.858513 3.489132 41 H 10.072618 8.790516 8.116159 2.463640 5.650709 42 H 3.932006 3.305298 2.070184 4.945750 12.132653 43 H 4.146389 2.796533 2.086434 5.127372 12.455904 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622936 1.516484 0.000000 15 C 4.630110 4.123111 2.682687 1.560916 0.000000 16 C 5.026367 5.057849 3.890885 2.586392 1.481512 17 C 5.718669 5.738912 4.980602 3.820031 2.454177 18 C 6.263309 5.854221 5.294639 4.365499 2.817863 19 C 5.706692 4.907824 4.480993 3.867425 2.423212 20 C 4.783563 3.852571 3.153216 2.665953 1.471819 21 C 5.471938 4.789800 2.596758 1.469774 1.577297 22 C 6.610770 6.175805 3.881185 2.616044 2.671874 23 C 8.507166 8.406346 6.082104 4.783924 4.869878 24 C 8.797500 8.378406 6.036739 4.829442 4.723233 25 C 10.196537 9.648344 7.316201 6.184788 5.964156 26 C 11.282954 10.874015 8.501181 7.331712 7.179697 27 C 12.574825 12.065544 9.705557 8.582964 8.358349 28 C 12.881612 12.164925 9.877391 8.846296 8.505756 29 C 11.952936 11.092640 8.887690 7.932449 7.518622 30 C 10.587778 9.787968 7.558032 6.561103 6.185806 31 C 14.280596 13.503624 11.239722 10.244323 9.867795 32 H 1.080353 3.137430 4.463951 4.873964 5.392501 33 H 3.152731 1.080371 2.872464 4.071848 4.445286 34 H 5.138935 5.500012 4.171088 2.766597 2.224218 35 H 7.325758 6.901741 6.326231 5.358700 3.800649 36 H 5.939815 4.879369 2.758615 2.181505 2.210483 37 H 9.279996 9.329179 7.023211 5.722603 5.843346 38 H 11.212607 10.992029 8.604522 7.386496 7.348338 39 H 13.428723 13.007886 10.624274 9.478376 9.295657 40 H 12.381713 11.370662 9.270439 8.414749 7.923628 41 H 9.910436 8.972974 6.840167 5.934863 5.484529 42 H 4.145069 2.665483 1.087028 2.177605 2.912052 43 H 3.901834 3.166304 1.093320 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734954 4.063668 3.638050 2.650376 22 C 3.088541 4.138920 4.660753 4.591253 3.875166 23 C 4.716134 5.576583 6.321882 6.624573 6.135221 24 C 4.820745 5.567711 6.005798 6.185771 5.770147 25 C 6.076233 6.648070 6.898179 7.102448 6.836087 26 C 7.139689 7.693003 8.057003 8.377338 8.136138 27 C 8.348038 8.798350 9.029117 9.349092 9.199484 28 C 8.633319 8.990341 8.995502 9.219135 9.149669 29 C 7.788571 8.125474 7.983863 8.086978 8.024934 30 C 6.478494 6.915729 6.870081 6.947101 6.785843 31 C 9.999333 10.284495 10.206340 10.434140 10.433183 32 H 5.544820 6.156201 6.826752 6.427180 5.617203 33 H 5.554147 6.156226 6.029355 4.912735 3.902689 34 H 1.082994 2.110138 3.400626 3.841607 3.432885 35 H 3.304145 2.190325 1.088587 2.162420 3.331263 36 H 3.477789 4.390948 4.382297 3.706265 2.727273 37 H 5.538494 6.342301 7.177156 7.585979 7.140526 38 H 7.183914 7.806647 8.354463 8.744236 8.444196 39 H 9.205708 9.653533 9.956393 10.337906 10.192267 40 H 8.290948 8.543893 8.222265 8.238371 8.248184 41 H 5.939503 6.357785 6.162979 6.097790 5.930468 42 H 4.315986 5.255443 5.274551 4.259643 2.958279 43 H 4.670257 5.864388 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723389 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400776 31 C 8.831512 7.726766 6.621530 5.705481 4.230375 32 H 6.297338 7.325365 9.051906 9.463128 10.891673 33 H 5.004941 6.456872 8.791500 8.601565 9.775756 34 H 2.958422 3.054228 4.257367 4.664345 6.007907 35 H 4.882095 5.286727 6.702725 6.299758 7.006851 36 H 1.085501 2.132712 4.487614 3.914820 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718547 2.735316 2.162842 39 H 8.231105 6.870128 5.065361 4.654246 3.406312 40 H 6.949341 6.155251 5.899429 4.635147 3.406689 41 H 4.468852 3.733024 4.043196 2.677205 2.147322 42 H 2.751395 4.143582 6.476990 6.201770 7.348562 43 H 3.087650 4.117415 6.093168 6.141803 7.421062 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234434 13.614939 12.740933 11.365929 33 H 11.059536 12.181570 12.161575 11.015698 9.766450 34 H 6.925313 8.205089 8.662684 7.960899 6.634034 35 H 8.108948 8.964955 8.855068 7.867127 6.880777 36 H 6.273100 7.337221 7.316506 6.226992 4.935301 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615681 9.730520 9.748889 8.657793 7.388450 43 H 8.523821 9.739698 9.983856 9.070067 7.753039 31 32 33 34 35 31 C 0.000000 32 H 15.027352 0.000000 33 H 13.451861 4.168927 0.000000 34 H 10.058789 5.528106 6.131053 0.000000 35 H 9.979602 7.856258 7.020219 4.186050 0.000000 36 H 8.635680 6.862987 4.858760 3.969440 5.130728 37 H 6.626186 9.746404 9.768494 4.951863 7.500193 38 H 4.586270 11.770385 11.275310 6.808626 8.466530 39 H 2.674212 14.048105 13.162813 8.982100 9.872325 40 H 2.674194 13.215022 11.195977 8.583387 8.043730 41 H 4.599858 10.737630 8.880373 6.245623 6.217206 42 H 11.057512 5.194270 2.568165 4.799992 6.248268 43 H 11.346339 4.809668 3.514615 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626473 2.241002 0.000000 39 H 8.338377 4.694445 2.459316 0.000000 40 H 6.546148 6.338402 4.959185 4.301993 0.000000 41 H 4.127005 4.792727 4.296607 4.958213 2.482294 42 H 2.485796 7.482428 8.850077 10.701310 8.920683 43 H 3.242063 6.968858 8.560425 10.613106 9.504479 41 42 43 41 H 0.000000 42 H 6.565502 0.000000 43 H 7.117930 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045577534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000013 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3406 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2104 1822. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000142 -0.000000214 -0.000001072 2 9 0.000000264 0.000001522 0.000000038 3 9 0.000000233 0.000001268 0.000000901 4 8 0.000000163 0.000000867 -0.000000541 5 1 0.000000139 0.000001278 -0.000001007 6 7 0.000000454 0.000002478 0.000000093 7 7 0.000000115 0.000001977 -0.000000507 8 7 0.000000434 0.000001419 0.000000132 9 7 -0.000000276 -0.000000561 0.000000092 10 7 -0.000000552 -0.000003599 0.000000654 11 6 0.000000594 0.000002787 -0.000000469 12 6 0.000000099 0.000001896 -0.000000008 13 6 0.000000138 0.000000975 -0.000000024 14 6 -0.000000001 0.000000526 -0.000000096 15 6 0.000000226 0.000001230 0.000000130 16 6 0.000000214 0.000000941 -0.000000240 17 6 0.000000123 0.000001280 0.000000110 18 6 0.000000190 0.000001312 0.000000767 19 6 0.000000251 0.000001395 0.000001250 20 6 0.000000179 0.000000829 0.000000947 21 6 0.000000131 0.000000209 0.000000008 22 6 -0.000000042 -0.000000336 -0.000000281 23 6 -0.000000141 -0.000000883 -0.000000935 24 6 -0.000000090 -0.000001005 -0.000000453 25 6 -0.000000224 -0.000001659 -0.000000238 26 6 -0.000000393 -0.000002043 -0.000000556 27 6 -0.000000456 -0.000002693 -0.000000445 28 6 -0.000000382 -0.000002554 0.000000312 29 6 -0.000000270 -0.000002294 0.000000515 30 6 -0.000000179 -0.000001702 0.000000458 31 6 -0.000000482 -0.000003379 0.000000429 32 1 0.000000367 0.000002809 -0.000000643 33 1 0.000000383 0.000001801 0.000000824 34 1 0.000000090 0.000001025 -0.000000625 35 1 0.000000234 0.000001027 0.000001135 36 1 -0.000000022 0.000000059 0.000000482 37 1 -0.000000214 -0.000001003 -0.000001400 38 1 -0.000000365 -0.000001875 -0.000001061 39 1 -0.000000503 -0.000002841 -0.000000662 40 1 -0.000000309 -0.000002398 0.000001111 41 1 -0.000000179 -0.000001475 0.000000710 42 1 0.000000150 0.000000816 0.000000451 43 1 0.000000046 0.000000788 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003599 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000084 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 46 DE= 1.12D-10 DEPred=-1.02D-11 R=-1.10D+01 Trust test=-1.10D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00040 0.00375 0.00501 0.00696 Eigenvalues --- 0.01243 0.01481 0.01532 0.01723 0.01797 Eigenvalues --- 0.01818 0.01867 0.01891 0.01957 0.02083 Eigenvalues --- 0.02096 0.02120 0.02146 0.02157 0.02183 Eigenvalues --- 0.02200 0.02205 0.02217 0.02240 0.02353 Eigenvalues --- 0.02460 0.02503 0.02526 0.02585 0.02728 Eigenvalues --- 0.03149 0.03314 0.04393 0.04988 0.05799 Eigenvalues --- 0.05893 0.06030 0.06465 0.06638 0.07268 Eigenvalues --- 0.07950 0.08456 0.09124 0.10302 0.12138 Eigenvalues --- 0.12901 0.13813 0.15754 0.15879 0.15981 Eigenvalues --- 0.15990 0.16000 0.16006 0.16014 0.16106 Eigenvalues --- 0.16359 0.17072 0.18102 0.19550 0.20900 Eigenvalues --- 0.21849 0.22188 0.22699 0.22948 0.23561 Eigenvalues --- 0.23869 0.24194 0.24549 0.24716 0.24979 Eigenvalues --- 0.25215 0.26008 0.26420 0.27462 0.28084 Eigenvalues --- 0.30023 0.30091 0.30704 0.31830 0.32455 Eigenvalues --- 0.33300 0.33799 0.34354 0.34605 0.34991 Eigenvalues --- 0.35074 0.35245 0.35294 0.35381 0.35434 Eigenvalues --- 0.35459 0.35492 0.35583 0.35670 0.35943 Eigenvalues --- 0.36064 0.36301 0.37902 0.40076 0.41991 Eigenvalues --- 0.42517 0.43037 0.45772 0.45937 0.46482 Eigenvalues --- 0.46610 0.47804 0.48049 0.49419 0.49979 Eigenvalues --- 0.50821 0.50939 0.52093 0.52279 0.53868 Eigenvalues --- 0.55176 0.56733 0.57371 0.58980 0.62924 Eigenvalues --- 0.65826 0.67693 1.29899 Eigenvalue 1 is 5.70D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50392 0.50151 0.47913 0.47672 0.06269 D92 D90 D4 D99 D24 1 0.06198 0.05958 -0.04992 -0.04773 -0.04586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.10163831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42289 0.32900 0.24811 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 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3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 0.00000 -0.00000 -0.00000 -0.00000 3.13765 D3 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13166 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D5 -0.89806 -0.00000 0.00000 -0.00000 -0.00000 -0.89806 D6 1.64438 0.00000 0.00000 -0.00000 -0.00000 1.64437 D7 2.86393 -0.00000 0.00000 -0.00000 -0.00000 2.86393 D8 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 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 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D18 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0.00000 0.00001 3.06653 D55 -2.48427 0.00000 0.00000 -0.00000 0.00000 -2.48426 D56 0.52013 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00001 0.00000 0.00001 1.22941 D58 -2.04938 0.00000 0.00001 0.00000 0.00001 -2.04937 D59 -0.20650 -0.00000 0.00000 -0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 0.00000 0.00000 0.00000 2.65605 D73 2.74674 -0.00000 -0.00000 -0.00000 -0.00000 2.74674 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00000 -0.25209 D75 -0.11273 0.00000 0.00001 0.00001 0.00001 -0.11271 D76 3.01562 0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 0.00000 0.00001 0.00001 0.00001 1.20685 D78 -1.94800 0.00000 0.00000 0.00001 0.00001 -1.94799 D79 -2.73003 0.00000 0.00000 0.00000 0.00001 -2.73002 D80 0.39833 0.00000 0.00000 0.00000 0.00001 0.39833 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06009 -0.00000 -0.00000 -0.00000 -0.00000 -3.06009 D86 0.08282 -0.00000 0.00000 0.00000 0.00000 0.08282 D87 0.08770 -0.00000 0.00000 0.00000 0.00000 0.08770 D88 -3.05257 0.00000 0.00000 0.00000 0.00000 -3.05257 D89 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 0.00000 0.00000 0.00000 0.01179 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 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 0.000016 0.000004 NO Predicted change in Energy=-1.699305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646949 5.300929 7.296887 2 9 0 -1.111842 7.920881 3.842886 3 9 0 3.888540 9.620323 3.883641 4 8 0 3.115299 5.624537 4.903756 5 1 0 3.257233 5.387640 3.965619 6 7 0 5.256030 7.457447 0.950123 7 7 0 4.349318 6.053442 2.457858 8 7 0 4.951163 7.088696 3.082003 9 7 0 2.054268 7.542677 8.479327 10 7 0 -0.391018 9.413503 15.446504 11 6 0 4.555394 6.320519 1.180824 12 6 0 5.483274 7.914965 2.169702 13 6 0 4.939546 7.173736 4.534410 14 6 0 3.539842 6.927041 5.063274 15 6 0 2.419481 8.005371 4.927429 16 6 0 1.063622 7.509126 4.595367 17 6 0 0.117125 8.359818 4.155089 18 6 0 0.345510 9.791158 4.256639 19 6 0 1.633114 10.179868 4.202759 20 6 0 2.658689 9.344422 4.365316 21 6 0 3.075546 7.577839 6.296613 22 6 0 2.296289 6.917809 7.364834 23 6 0 1.009154 5.522547 8.872335 24 6 0 1.323805 6.765002 9.351215 25 6 0 0.953311 7.318348 10.667589 26 6 0 0.295848 6.536067 11.626632 27 6 0 -0.053124 7.070046 12.856696 28 6 0 0.257724 8.404739 13.144182 29 6 0 0.917542 9.195928 12.197659 30 6 0 1.260845 8.651222 10.969325 31 6 0 -0.101662 8.963466 14.419480 32 1 0 4.187265 5.673317 0.398026 33 1 0 6.011085 8.818769 2.437575 34 1 0 0.834587 6.458320 4.722751 35 1 0 -0.485999 10.427078 4.555334 36 1 0 3.702744 8.371893 6.689568 37 1 0 0.445216 4.733800 9.348268 38 1 0 0.056526 5.499023 11.418400 39 1 0 -0.561438 6.461190 13.595690 40 1 0 1.155991 10.228419 12.427115 41 1 0 1.771323 9.254551 10.228312 42 1 0 5.326027 8.148700 4.820257 43 1 0 5.584861 6.391829 4.943726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944084 5.281438 0.000000 4 O 2.826279 4.926191 4.195812 0.000000 5 H 3.701065 5.051850 4.280289 0.977940 0.000000 6 N 7.612979 7.009468 3.892761 4.855255 4.168035 7 N 5.593324 5.935477 3.868825 2.772937 1.977191 8 N 5.646166 6.166969 2.860232 2.972026 2.558079 9 N 2.567004 5.627066 5.366702 4.194015 5.144402 10 N 9.353226 11.721410 12.331147 11.738827 12.701498 11 C 6.848711 6.462608 4.317247 4.051973 3.211008 12 C 6.916545 6.804053 2.896378 4.281170 3.816799 13 C 4.688270 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480543 2.911945 16 C 3.537600 2.338463 3.597759 2.802884 3.115961 17 C 4.644142 1.341826 3.985740 4.126901 4.327819 18 C 5.576648 2.406865 3.566703 5.044920 5.287135 19 C 5.777358 3.573137 2.345607 4.841416 5.065515 20 C 5.095838 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865457 3.264219 2.399379 3.203673 22 C 1.743720 5.002562 4.685888 2.898316 3.849610 23 C 1.714040 5.962045 7.068925 4.493981 5.398881 24 C 2.543265 6.132709 6.680201 4.928489 5.885569 25 C 3.989078 7.155729 7.741873 6.384744 7.345209 26 C 4.700822 8.030317 9.076011 7.346921 8.293359 27 C 6.077129 9.115568 10.127010 8.682031 9.635362 28 C 6.764203 9.414028 10.020882 9.154227 10.116618 29 C 6.302429 8.691741 8.839108 8.413441 9.367160 30 C 4.986014 7.546468 7.619111 7.027869 7.980503 31 C 8.197753 10.675757 11.285259 10.585192 11.547810 32 H 7.361125 6.708140 5.274239 4.631749 3.697877 33 H 7.418476 7.315544 2.690500 4.966965 4.657389 34 H 2.936948 2.588789 4.475377 2.435078 2.754781 35 H 6.192171 2.679605 4.498735 6.012915 6.305195 36 H 3.745123 5.611350 3.076739 3.328991 4.064991 37 H 2.444169 6.549133 8.099180 5.260840 6.108016 38 H 4.422167 8.038588 9.404362 7.198086 8.111774 39 H 6.774814 9.876782 11.140301 9.474603 10.415039 40 H 7.130248 9.173701 8.990414 9.035239 9.972226 41 H 4.923398 7.131969 6.698600 6.582870 7.508812 42 H 5.270589 6.515620 2.260374 3.356439 3.554401 43 H 4.715355 6.956700 3.797954 2.586324 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613862 6.142411 0.000000 10 N 15.679936 14.229045 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190831 14.595424 13 C 3.609400 2.432179 1.454941 4.901359 12.349302 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915811 3.692300 3.264247 3.600479 10.978738 16 C 5.555787 4.181358 4.192852 4.008448 11.112597 17 C 6.123269 5.109933 5.112258 4.808251 11.351851 18 C 6.363369 5.765119 5.467642 5.080021 11.220436 19 C 5.578238 5.239258 4.671283 5.041943 11.450163 20 C 4.687259 4.162591 3.462748 4.531744 11.493399 21 C 5.775289 4.322305 3.753787 2.410080 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766578 24 C 9.301625 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973992 8.577684 2.459861 5.388407 26 C 11.808480 10.036431 9.746181 3.743104 4.831444 27 C 13.042381 11.338025 10.981251 4.881172 3.508998 28 C 13.212702 11.681920 11.180688 5.072631 2.595989 29 C 12.179978 10.794259 10.188509 4.225089 3.509226 30 C 10.852236 9.419777 8.847021 2.838746 4.832686 31 C 14.573831 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168066 33 H 2.153095 3.226285 2.128820 7.334002 14.511129 34 H 5.897469 4.200833 4.476118 4.095768 11.190804 35 H 7.401835 6.848969 6.548147 5.492763 10.938644 36 H 6.015825 4.868331 4.027366 2.570663 9.722539 37 H 10.054403 8.028774 8.069397 3.351700 7.732231 38 H 11.851376 9.951219 9.796941 4.099469 5.634631 39 H 13.955137 12.179207 11.887815 5.847110 3.488654 40 H 12.498398 11.270042 10.563726 4.858512 3.489131 41 H 10.072615 8.790513 8.116160 2.463639 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132660 43 H 4.146389 2.796536 2.086435 5.127378 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630108 4.123113 2.682687 1.560916 0.000000 16 C 5.026367 5.057854 3.890886 2.586393 1.481512 17 C 5.718673 5.738920 4.980604 3.820032 2.454176 18 C 6.263313 5.854231 5.294640 4.365499 2.817862 19 C 5.706696 4.907834 4.480994 3.867426 2.423212 20 C 4.783562 3.852576 3.153217 2.665953 1.471819 21 C 5.471937 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507169 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036742 4.829443 4.723230 25 C 10.196537 9.648347 7.316205 6.184788 5.964150 26 C 11.282956 10.874018 8.501186 7.331713 7.179692 27 C 12.574825 12.065548 9.705563 8.582965 8.358342 28 C 12.881610 12.164927 9.877398 8.846296 8.505746 29 C 11.952932 11.092641 8.887697 7.932449 7.518609 30 C 10.587775 9.787969 7.558037 6.561102 6.185796 31 C 14.280594 13.503626 11.239729 10.244324 9.867783 32 H 1.080353 3.137429 4.463951 4.873964 5.392497 33 H 3.152731 1.080371 2.872464 4.071851 4.445291 34 H 5.138934 5.500015 4.171089 2.766598 2.224218 35 H 7.325762 6.901751 6.326232 5.358700 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279999 9.329183 7.023212 5.722603 5.843347 38 H 11.212611 10.992033 8.604526 7.386498 7.348336 39 H 13.428725 13.007890 10.624280 9.478377 9.295650 40 H 12.381708 11.370663 9.270446 8.414749 7.923613 41 H 9.910431 8.972974 6.840171 5.934862 5.484516 42 H 4.145069 2.665483 1.087028 2.177605 2.912051 43 H 3.901835 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088539 4.138914 4.660746 4.591247 3.875164 23 C 4.716134 5.576579 6.321876 6.624568 6.135219 24 C 4.820737 5.567696 6.005779 6.185757 5.770140 25 C 6.076219 6.648046 6.898151 7.102426 6.836076 26 C 7.139678 7.692981 8.056977 8.377318 8.136128 27 C 8.348022 8.798321 9.029083 9.349065 9.199470 28 C 8.633298 8.990304 8.995459 9.219101 9.149652 29 C 7.788548 8.125433 7.983816 8.086941 8.024914 30 C 6.478474 6.915694 6.870040 6.947069 6.785826 31 C 9.999310 10.284453 10.206291 10.434102 10.433163 32 H 5.544818 6.156204 6.826755 6.427182 5.617200 33 H 5.554154 6.156237 6.029367 4.912748 3.902698 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727272 37 H 5.538495 6.342299 7.177151 7.585975 7.140526 38 H 7.183908 7.806632 8.354445 8.744222 8.444190 39 H 9.205694 9.653506 9.956361 10.337881 10.192255 40 H 8.290921 8.543847 8.222211 8.238328 8.248161 41 H 5.939480 6.357748 6.162935 6.097754 5.930449 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020295 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325365 9.051908 9.463127 10.891671 33 H 5.004944 6.456875 8.791503 8.601568 9.775759 34 H 2.958422 3.054228 4.257369 4.664340 6.007897 35 H 4.882091 5.286718 6.702716 6.299735 7.006816 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298307 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635146 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201772 7.348565 43 H 3.087650 4.117417 6.093169 6.141808 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234433 13.614935 12.740927 11.365924 33 H 11.059540 12.181574 12.161579 11.015701 9.766453 34 H 6.925305 8.205077 8.662667 7.960880 6.634018 35 H 8.108915 8.964912 8.855014 7.867069 6.880727 36 H 6.273101 7.337221 7.316507 6.226993 4.935303 37 H 2.908851 4.244462 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730525 9.748896 8.657799 7.388455 43 H 8.523830 9.739710 9.983870 9.070081 7.753051 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058771 5.528104 6.131059 0.000000 35 H 9.979542 7.856262 7.020233 4.186049 0.000000 36 H 8.635682 6.862986 4.858764 3.969440 5.130722 37 H 6.626186 9.746407 9.768497 4.951867 7.500186 38 H 4.586270 11.770388 11.275314 6.808623 8.466506 39 H 2.674212 14.048105 13.162818 8.982090 9.872284 40 H 2.674194 13.215013 11.195980 8.583366 8.043664 41 H 4.599858 10.737623 8.880376 6.245605 6.217154 42 H 11.057519 5.194269 2.568165 4.799992 6.248267 43 H 11.346355 4.809670 3.514612 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626473 2.241003 0.000000 39 H 8.338378 4.694446 2.459316 0.000000 40 H 6.546150 6.338402 4.959185 4.301993 0.000000 41 H 4.127006 4.792726 4.296606 4.958213 2.482295 42 H 2.485797 7.482428 8.850080 10.701315 8.920690 43 H 3.242064 6.968859 8.560432 10.613118 9.504494 41 42 43 41 H 0.000000 42 H 6.565507 0.000000 43 H 7.117942 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049267404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000012 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2849 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2722 1267. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000103 -0.000001059 2 9 0.000000160 0.000001413 -0.000000118 3 9 0.000000205 0.000001238 0.000001069 4 8 0.000000062 0.000000865 -0.000000769 5 1 0.000000126 0.000001266 -0.000000906 6 7 0.000000402 0.000002499 0.000000069 7 7 0.000000325 0.000001960 -0.000000511 8 7 0.000000237 0.000001537 -0.000000093 9 7 -0.000000061 -0.000000679 -0.000000017 10 7 -0.000000494 -0.000003719 0.000000711 11 6 0.000000379 0.000002431 -0.000000422 12 6 0.000000244 0.000002046 0.000000477 13 6 0.000000103 0.000000969 0.000000015 14 6 0.000000205 0.000000879 -0.000000164 15 6 0.000000064 0.000000861 0.000000305 16 6 0.000000178 0.000001040 -0.000000081 17 6 0.000000295 0.000001294 0.000000204 18 6 0.000000199 0.000001319 0.000000794 19 6 0.000000206 0.000001059 0.000001093 20 6 0.000000404 0.000001164 0.000000781 21 6 0.000000012 0.000000218 0.000000019 22 6 -0.000000064 -0.000000224 -0.000000361 23 6 -0.000000264 -0.000000827 -0.000000953 24 6 -0.000000193 -0.000001084 -0.000000424 25 6 -0.000000286 -0.000001618 -0.000000219 26 6 -0.000000401 -0.000002046 -0.000000536 27 6 -0.000000411 -0.000002498 -0.000000365 28 6 -0.000000402 -0.000002671 0.000000311 29 6 -0.000000313 -0.000002338 0.000000693 30 6 -0.000000243 -0.000001688 0.000000429 31 6 -0.000000426 -0.000003269 0.000000229 32 1 0.000000398 0.000002796 -0.000000706 33 1 0.000000341 0.000001855 0.000000789 34 1 0.000000102 0.000001005 -0.000000579 35 1 0.000000244 0.000001113 0.000001067 36 1 0.000000038 0.000000022 0.000000424 37 1 -0.000000248 -0.000001032 -0.000001384 38 1 -0.000000377 -0.000001922 -0.000001080 39 1 -0.000000478 -0.000002869 -0.000000702 40 1 -0.000000263 -0.000002420 0.000001090 41 1 -0.000000164 -0.000001456 0.000000717 42 1 0.000000151 0.000000824 0.000000452 43 1 0.000000082 0.000000789 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001081 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 0.000000059 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 47 DE= -1.27D-10 DEPred=-1.70D-11 R= 7.47D+00 Trust test= 7.47D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 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 --- 0.00002 0.00122 0.00193 0.00389 0.00806 Eigenvalues --- 0.01063 0.01484 0.01520 0.01701 0.01803 Eigenvalues --- 0.01812 0.01884 0.01925 0.01990 0.02079 Eigenvalues --- 0.02096 0.02146 0.02147 0.02163 0.02184 Eigenvalues --- 0.02200 0.02206 0.02216 0.02241 0.02353 Eigenvalues --- 0.02437 0.02506 0.02530 0.02558 0.02699 Eigenvalues --- 0.03227 0.03373 0.04457 0.05089 0.05775 Eigenvalues --- 0.05896 0.06016 0.06425 0.06635 0.07283 Eigenvalues --- 0.07645 0.08576 0.09175 0.09746 0.11609 Eigenvalues --- 0.12938 0.14504 0.15814 0.15902 0.15979 Eigenvalues --- 0.15994 0.16002 0.16007 0.16023 0.16091 Eigenvalues --- 0.16411 0.16990 0.18130 0.20113 0.20903 Eigenvalues --- 0.21982 0.22217 0.22795 0.22911 0.23844 Eigenvalues --- 0.23904 0.24120 0.24549 0.24631 0.24781 Eigenvalues --- 0.25061 0.26020 0.26317 0.27738 0.28096 Eigenvalues --- 0.28276 0.30436 0.30525 0.32015 0.32735 Eigenvalues --- 0.33364 0.33847 0.34486 0.34658 0.34994 Eigenvalues --- 0.35087 0.35251 0.35304 0.35380 0.35435 Eigenvalues --- 0.35460 0.35532 0.35589 0.35681 0.35940 Eigenvalues --- 0.36061 0.36478 0.38207 0.39890 0.41926 Eigenvalues --- 0.42512 0.44081 0.45775 0.45804 0.46506 Eigenvalues --- 0.46773 0.46889 0.48075 0.49150 0.50377 Eigenvalues --- 0.50864 0.51414 0.52077 0.52579 0.53884 Eigenvalues --- 0.54968 0.56996 0.57763 0.59157 0.63509 Eigenvalues --- 0.66913 0.68676 1.29944 Eigenvalue 1 is 2.08D-05 Eigenvector: D87 D88 D85 D86 D92 1 -0.50233 -0.49733 -0.47998 -0.47499 -0.06330 D83 D90 D76 D4 D99 1 -0.06149 -0.05834 0.05093 0.04980 0.04956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.02620351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.37928 0.41065 0.21007 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 -0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 -0.00000 0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 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 0.000009 0.000004 NO Predicted change in Energy=-9.977816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646937 5.300935 7.296883 2 9 0 -1.111844 7.920876 3.842874 3 9 0 3.888535 9.620324 3.883635 4 8 0 3.115298 5.624540 4.903757 5 1 0 3.257236 5.387640 3.965622 6 7 0 5.256040 7.457442 0.950127 7 7 0 4.349329 6.053437 2.457864 8 7 0 4.951166 7.088696 3.082007 9 7 0 2.054262 7.542680 8.479326 10 7 0 -0.390998 9.413494 15.446516 11 6 0 4.555409 6.320511 1.180830 12 6 0 5.483276 7.914966 2.169706 13 6 0 4.939543 7.173741 4.534414 14 6 0 3.539839 6.927044 5.063274 15 6 0 2.419476 8.005372 4.927425 16 6 0 1.063618 7.509125 4.595360 17 6 0 0.117122 8.359815 4.155080 18 6 0 0.345504 9.791156 4.256629 19 6 0 1.633107 10.179866 4.202750 20 6 0 2.658684 9.344423 4.365310 21 6 0 3.075538 7.577844 6.296611 22 6 0 2.296281 6.917813 7.364832 23 6 0 1.009144 5.522552 8.872331 24 6 0 1.323798 6.765005 9.351214 25 6 0 0.953308 7.318349 10.667589 26 6 0 0.295843 6.536069 11.626630 27 6 0 -0.053124 7.070045 12.856698 28 6 0 0.257733 8.404736 13.144188 29 6 0 0.917553 9.195924 12.197666 30 6 0 1.260851 8.651220 10.969330 31 6 0 -0.101647 8.963460 14.419489 32 1 0 4.187287 5.673304 0.398032 33 1 0 6.011081 8.818773 2.437578 34 1 0 0.834584 6.458319 4.722744 35 1 0 -0.486006 10.427075 4.555323 36 1 0 3.702734 8.371899 6.689567 37 1 0 0.445206 4.733805 9.348264 38 1 0 0.056514 5.499027 11.418396 39 1 0 -0.561439 6.461189 13.595690 40 1 0 1.156009 10.228413 12.427126 41 1 0 1.771331 9.254549 10.228318 42 1 0 5.326021 8.148707 4.820259 43 1 0 5.584859 6.391838 4.943735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138593 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826279 4.926192 4.195811 0.000000 5 H 3.701065 5.051853 4.280289 0.977940 0.000000 6 N 7.612979 7.009473 3.892762 4.855255 4.168034 7 N 5.593325 5.935486 3.868828 2.772937 1.977192 8 N 5.646166 6.166971 2.860233 2.972026 2.558078 9 N 2.567003 5.627073 5.366706 4.194014 5.144402 10 N 9.353226 11.721434 12.331155 11.738826 12.701498 11 C 6.848711 6.462617 4.317250 4.051973 3.211007 12 C 6.916545 6.804053 2.896377 4.281169 3.816798 13 C 4.688271 6.136426 2.741149 2.421634 2.518698 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480543 2.911946 16 C 3.537596 2.338463 3.597759 2.802884 3.115964 17 C 4.644137 1.341826 3.985740 4.126901 4.327822 18 C 5.576643 2.406865 3.566703 5.044920 5.287137 19 C 5.777354 3.573137 2.345607 4.841415 5.065517 20 C 5.095836 4.064026 1.349320 3.786285 4.021709 21 C 2.868058 4.865457 3.264221 2.399379 3.203673 22 C 1.743720 5.002563 4.685890 2.898316 3.849610 23 C 1.714040 5.962046 7.068926 4.493981 5.398881 24 C 2.543265 6.132715 6.680204 4.928488 5.885569 25 C 3.989078 7.155741 7.741878 6.384743 7.345209 26 C 4.700822 8.030326 9.076015 7.346920 8.293359 27 C 6.077129 9.115581 10.127016 8.682030 9.635362 28 C 6.764203 9.414048 10.020889 9.154226 10.116618 29 C 6.302429 8.691763 8.839115 8.413440 9.367161 30 C 4.986014 7.546487 7.619118 7.027869 7.980504 31 C 8.197753 10.675779 11.285266 10.585191 11.547811 32 H 7.361126 6.708152 5.274243 4.631749 3.697877 33 H 7.418475 7.315541 2.690496 4.966964 4.657387 34 H 2.936945 2.588789 4.475376 2.435079 2.754783 35 H 6.192165 2.679606 4.498735 6.012915 6.305198 36 H 3.745124 5.611350 3.076741 3.328991 4.064991 37 H 2.444169 6.549133 8.099182 5.260840 6.108016 38 H 4.422166 8.038591 9.404365 7.198085 8.111774 39 H 6.774813 9.876794 11.140306 9.474602 10.415038 40 H 7.130248 9.173727 8.990423 9.035239 9.972226 41 H 4.923398 7.131990 6.698608 6.582869 7.508813 42 H 5.270590 6.515619 2.260373 3.356440 3.554401 43 H 4.715358 6.956701 3.797953 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613863 6.142410 0.000000 10 N 15.679938 14.229046 13.668375 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190831 14.595423 13 C 3.609401 2.432179 1.454941 4.901356 12.349296 14 C 4.488279 2.864721 2.437908 3.775627 11.377417 15 C 4.915814 3.692305 3.264248 3.600481 10.978745 16 C 5.555789 4.181365 4.192854 4.008453 11.112610 17 C 6.123274 5.109941 5.112261 4.808257 11.351870 18 C 6.363375 5.765129 5.467645 5.080027 11.220456 19 C 5.578243 5.239266 4.671286 5.041947 11.450179 20 C 4.687262 4.162597 3.462750 4.531747 11.493409 21 C 5.775290 4.322307 3.753788 2.410080 9.955262 22 C 7.085182 5.388923 5.041845 1.300434 8.874880 23 C 9.194631 7.251487 7.177757 2.308169 7.766578 24 C 9.301626 7.561642 7.250208 1.377876 6.863507 25 C 10.628354 8.973993 8.577684 2.459861 5.388407 26 C 11.808480 10.036432 9.746180 3.743104 4.831444 27 C 13.042382 11.338026 10.981249 4.881172 3.508998 28 C 13.212704 11.681921 11.180686 5.072631 2.595989 29 C 12.179981 10.794261 10.188507 4.225089 3.509226 30 C 10.852238 9.419779 8.847020 2.838746 4.832686 31 C 14.573833 13.090451 12.553252 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168073 33 H 2.153095 3.226285 2.128820 7.334000 14.511126 34 H 5.897470 4.200838 4.476118 4.095774 11.190817 35 H 7.401841 6.848979 6.548150 5.492768 10.938668 36 H 6.015826 4.868332 4.027366 2.570662 9.722537 37 H 10.054403 8.028775 8.069396 3.351700 7.732231 38 H 11.851376 9.951219 9.796940 4.099469 5.634631 39 H 13.955137 12.179207 11.887814 5.847110 3.488654 40 H 12.498402 11.270045 10.563725 4.858512 3.489131 41 H 10.072618 8.790515 8.116159 2.463639 5.650709 42 H 3.932006 3.305298 2.070183 4.945750 12.132655 43 H 4.146389 2.796535 2.086435 5.127373 12.455909 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622938 1.516484 0.000000 15 C 4.630113 4.123113 2.682687 1.560916 0.000000 16 C 5.026373 5.057853 3.890886 2.586393 1.481512 17 C 5.718682 5.738921 4.980604 3.820032 2.454177 18 C 6.263323 5.854232 5.294641 4.365499 2.817863 19 C 5.706705 4.907835 4.480994 3.867425 2.423212 20 C 4.783568 3.852576 3.153216 2.665953 1.471819 21 C 5.471940 4.789802 2.596758 1.469774 1.577298 22 C 6.610773 6.175806 3.881185 2.616044 2.671874 23 C 8.507170 8.406348 6.082104 4.783924 4.869878 24 C 8.797503 8.378408 6.036740 4.829442 4.723232 25 C 10.196539 9.648346 7.316202 6.184788 5.964154 26 C 11.282957 10.874017 8.501183 7.331713 7.179695 27 C 12.574827 12.065546 9.705559 8.582964 8.358346 28 C 12.881613 12.164926 9.877393 8.846296 8.505752 29 C 11.952936 11.092640 8.887691 7.932449 7.518616 30 C 10.587779 9.787969 7.558033 6.561102 6.185802 31 C 14.280597 13.503625 11.239724 10.244323 9.867789 32 H 1.080353 3.137429 4.463951 4.873966 5.392504 33 H 3.152731 1.080371 2.872463 4.071850 4.445289 34 H 5.138938 5.500014 4.171089 2.766598 2.224218 35 H 7.325773 6.901753 6.326231 5.358699 3.800649 36 H 5.939818 4.879371 2.758616 2.181506 2.210483 37 H 9.279999 9.329182 7.023212 5.722603 5.843347 38 H 11.212611 10.992032 8.604524 7.386498 7.348337 39 H 13.428727 13.007889 10.624277 9.478377 9.295654 40 H 12.381713 11.370662 9.270439 8.414748 7.923621 41 H 9.910435 8.972974 6.840166 5.934861 5.484524 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901835 3.166304 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650376 22 C 3.088540 4.138915 4.660746 4.591247 3.875165 23 C 4.716134 5.576579 6.321875 6.624568 6.135220 24 C 4.820742 5.567701 6.005784 6.185760 5.770143 25 C 6.076226 6.648055 6.898160 7.102433 6.836081 26 C 7.139684 7.692988 8.056983 8.377323 8.136133 27 C 8.348030 8.798332 9.029093 9.349073 9.199476 28 C 8.633309 8.990320 8.995475 9.219113 9.149660 29 C 7.788561 8.125452 7.983835 8.086955 8.024924 30 C 6.478486 6.915710 6.870056 6.947081 6.785835 31 C 9.999322 10.284471 10.206310 10.434116 10.433172 32 H 5.544827 6.156216 6.826768 6.427193 5.617208 33 H 5.554151 6.156234 6.029365 4.912745 3.902694 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727272 37 H 5.538495 6.342298 7.177150 7.585974 7.140526 38 H 7.183910 7.806634 8.354447 8.744223 8.444192 39 H 9.205701 9.653515 9.956369 10.337888 10.192260 40 H 8.290936 8.543869 8.222234 8.238346 8.248173 41 H 5.939494 6.357766 6.162954 6.097769 5.930459 42 H 4.315984 5.255441 5.274548 4.259640 2.958276 43 H 4.670259 5.864390 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297340 7.325367 9.051910 9.463130 10.891675 33 H 5.004943 6.456874 8.791502 8.601566 9.775757 34 H 2.958423 3.054230 4.257371 4.664345 6.007906 35 H 4.882090 5.286717 6.702714 6.299739 7.006825 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298307 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201770 7.348562 43 H 3.087649 4.117415 6.093168 6.141804 7.421064 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915080 13.234437 13.614940 12.740933 11.365929 33 H 11.059538 12.181572 12.161576 11.015698 9.766451 34 H 6.925311 8.205086 8.662679 7.960893 6.634030 35 H 8.108921 8.964923 8.855032 7.867091 6.880745 36 H 6.273100 7.337220 7.316505 6.226991 4.935300 37 H 2.908851 4.244462 5.283930 5.315328 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615682 9.730521 9.748891 8.657793 7.388450 43 H 8.523824 9.739702 9.983859 9.070069 7.753041 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058783 5.528110 6.131056 0.000000 35 H 9.979563 7.856276 7.020230 4.186050 0.000000 36 H 8.635679 6.862989 4.858762 3.969441 5.130720 37 H 6.626187 9.746409 9.768496 4.951868 7.500184 38 H 4.586270 11.770390 11.275313 6.808626 8.466507 39 H 2.674212 14.048108 13.162815 8.982097 9.872293 40 H 2.674194 13.215020 11.195976 8.583381 8.043691 41 H 4.599858 10.737630 8.880373 6.245618 6.217175 42 H 11.057513 5.194269 2.568165 4.799991 6.248264 43 H 11.346343 4.809669 3.514613 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626473 2.241002 0.000000 39 H 8.338377 4.694446 2.459316 0.000000 40 H 6.546147 6.338402 4.959185 4.301993 0.000000 41 H 4.127003 4.792727 4.296606 4.958212 2.482295 42 H 2.485796 7.482428 8.850079 10.701312 8.920683 43 H 3.242062 6.968858 8.560428 10.613111 9.504481 41 42 43 41 H 0.000000 42 H 6.565501 0.000000 43 H 7.117930 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277827 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045433347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3304 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2229 2136. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000155 -0.000001039 2 9 0.000000237 0.000001466 -0.000000070 3 9 0.000000274 0.000001280 0.000001009 4 8 0.000000070 0.000000782 -0.000000821 5 1 0.000000111 0.000001277 -0.000000889 6 7 0.000000344 0.000002504 0.000000211 7 7 0.000000211 0.000001908 -0.000000542 8 7 0.000000301 0.000001578 0.000000014 9 7 -0.000000146 -0.000000656 -0.000000017 10 7 -0.000000553 -0.000003658 0.000000632 11 6 0.000000339 0.000002487 -0.000000500 12 6 0.000000382 0.000002020 0.000000324 13 6 0.000000195 0.000000963 0.000000006 14 6 0.000000134 0.000000903 -0.000000171 15 6 0.000000127 0.000000796 0.000000145 16 6 0.000000202 0.000001032 -0.000000108 17 6 0.000000139 0.000001292 0.000000211 18 6 0.000000260 0.000001251 0.000000840 19 6 0.000000258 0.000001159 0.000001127 20 6 0.000000217 0.000001151 0.000000831 21 6 0.000000068 0.000000244 0.000000054 22 6 -0.000000058 -0.000000216 -0.000000302 23 6 -0.000000213 -0.000000852 -0.000000954 24 6 -0.000000162 -0.000001058 -0.000000430 25 6 -0.000000252 -0.000001652 -0.000000206 26 6 -0.000000347 -0.000002045 -0.000000551 27 6 -0.000000425 -0.000002650 -0.000000418 28 6 -0.000000403 -0.000002644 0.000000251 29 6 -0.000000292 -0.000002278 0.000000552 30 6 -0.000000235 -0.000001697 0.000000429 31 6 -0.000000446 -0.000003273 0.000000459 32 1 0.000000350 0.000002818 -0.000000691 33 1 0.000000356 0.000001834 0.000000807 34 1 0.000000106 0.000001008 -0.000000577 35 1 0.000000233 0.000001100 0.000001068 36 1 0.000000037 0.000000040 0.000000444 37 1 -0.000000245 -0.000001020 -0.000001377 38 1 -0.000000352 -0.000001917 -0.000001056 39 1 -0.000000483 -0.000002869 -0.000000672 40 1 -0.000000308 -0.000002389 0.000001093 41 1 -0.000000187 -0.000001457 0.000000721 42 1 0.000000168 0.000000820 0.000000458 43 1 0.000000068 0.000000771 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000041 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 48 DE= -1.36D-11 DEPred=-9.98D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00049 0.00202 0.00469 0.00791 Eigenvalues --- 0.00953 0.01496 0.01542 0.01699 0.01732 Eigenvalues --- 0.01810 0.01890 0.01937 0.01984 0.02082 Eigenvalues --- 0.02102 0.02139 0.02151 0.02163 0.02185 Eigenvalues --- 0.02205 0.02210 0.02214 0.02244 0.02339 Eigenvalues --- 0.02445 0.02496 0.02525 0.02548 0.02708 Eigenvalues --- 0.03228 0.03351 0.04282 0.04937 0.05780 Eigenvalues --- 0.05850 0.05990 0.06642 0.06710 0.07273 Eigenvalues --- 0.07659 0.08059 0.09107 0.09280 0.11861 Eigenvalues --- 0.12873 0.13891 0.15543 0.15813 0.15926 Eigenvalues --- 0.15984 0.16000 0.16006 0.16015 0.16091 Eigenvalues --- 0.16350 0.16954 0.18112 0.19505 0.21074 Eigenvalues --- 0.21934 0.22357 0.22452 0.22851 0.23654 Eigenvalues --- 0.23880 0.24113 0.24556 0.24610 0.24829 Eigenvalues --- 0.25054 0.25962 0.26394 0.27702 0.28109 Eigenvalues --- 0.28941 0.29781 0.30813 0.32038 0.32532 Eigenvalues --- 0.32802 0.33656 0.34228 0.34643 0.34932 Eigenvalues --- 0.35003 0.35239 0.35293 0.35371 0.35404 Eigenvalues --- 0.35437 0.35466 0.35593 0.35661 0.35943 Eigenvalues --- 0.36060 0.36210 0.37838 0.39659 0.41729 Eigenvalues --- 0.42473 0.42727 0.45582 0.45792 0.46383 Eigenvalues --- 0.46579 0.47010 0.48071 0.49119 0.49454 Eigenvalues --- 0.50553 0.51063 0.52173 0.52264 0.53905 Eigenvalues --- 0.55145 0.56806 0.56876 0.58923 0.62494 Eigenvalues --- 0.65224 0.67727 1.29184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.25808072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.56252 0.33671 0.10077 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.797698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646949 5.300929 7.296888 2 9 0 -1.111840 7.920876 3.842879 3 9 0 3.888541 9.620321 3.883643 4 8 0 3.115299 5.624537 4.903758 5 1 0 3.257230 5.387640 3.965620 6 7 0 5.256033 7.457449 0.950124 7 7 0 4.349312 6.053447 2.457858 8 7 0 4.951162 7.088697 3.082004 9 7 0 2.054266 7.542678 8.479328 10 7 0 -0.391013 9.413501 15.446508 11 6 0 4.555391 6.320524 1.180824 12 6 0 5.483278 7.914965 2.169704 13 6 0 4.939545 7.173736 4.534412 14 6 0 3.539842 6.927041 5.063275 15 6 0 2.419480 8.005370 4.927430 16 6 0 1.063622 7.509124 4.595366 17 6 0 0.117126 8.359815 4.155084 18 6 0 0.345510 9.791155 4.256630 19 6 0 1.633113 10.179865 4.202752 20 6 0 2.658689 9.344421 4.365314 21 6 0 3.075545 7.577840 6.296613 22 6 0 2.296288 6.917810 7.364835 23 6 0 1.009153 5.522547 8.872336 24 6 0 1.323803 6.765003 9.351216 25 6 0 0.953309 7.318349 10.667589 26 6 0 0.295846 6.536068 11.626632 27 6 0 -0.053125 7.070046 12.856697 28 6 0 0.257726 8.404739 13.144184 29 6 0 0.917543 9.195928 12.197661 30 6 0 1.260846 8.651222 10.969327 31 6 0 -0.101658 8.963465 14.419483 32 1 0 4.187258 5.673326 0.398025 33 1 0 6.011094 8.818765 2.437579 34 1 0 0.834587 6.458319 4.722753 35 1 0 -0.486001 10.427075 4.555322 36 1 0 3.702743 8.371893 6.689569 37 1 0 0.445216 4.733800 9.348269 38 1 0 0.056523 5.499024 11.418400 39 1 0 -0.561438 6.461190 13.595691 40 1 0 1.155994 10.228418 12.427118 41 1 0 1.771323 9.254551 10.228314 42 1 0 5.326027 8.148699 4.820259 43 1 0 5.584860 6.391829 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138601 0.000000 3 F 5.944083 5.281438 0.000000 4 O 2.826278 4.926189 4.195811 0.000000 5 H 3.701064 5.051844 4.280288 0.977940 0.000000 6 N 7.612981 7.009465 3.892760 4.855258 4.168037 7 N 5.593323 5.935466 3.868819 2.772937 1.977192 8 N 5.646166 6.166965 2.860229 2.972027 2.558081 9 N 2.567004 5.627070 5.366702 4.194014 5.144402 10 N 9.353226 11.721421 12.331148 11.738827 12.701497 11 C 6.848711 6.462598 4.317242 4.051974 3.211010 12 C 6.916547 6.804053 2.896379 4.281172 3.816801 13 C 4.688270 6.136424 2.741147 2.421634 2.518699 14 C 3.349076 4.910725 2.960893 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480543 2.911944 16 C 3.537600 2.338463 3.597759 2.802883 3.115958 17 C 4.644144 1.341826 3.985741 4.126899 4.327814 18 C 5.576651 2.406865 3.566704 5.044919 5.287130 19 C 5.777360 3.573137 2.345607 4.841415 5.065512 20 C 5.095838 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865458 3.264218 2.399379 3.203672 22 C 1.743720 5.002565 4.685887 2.898316 3.849609 23 C 1.714040 5.962049 7.068924 4.493981 5.398880 24 C 2.543265 6.132714 6.680200 4.928489 5.885568 25 C 3.989078 7.155736 7.741873 6.384744 7.345208 26 C 4.700822 8.030323 9.076010 7.346921 8.293358 27 C 6.077129 9.115575 10.127010 8.682030 9.635362 28 C 6.764203 9.414038 10.020882 9.154227 10.116617 29 C 6.302429 8.691751 8.839108 8.413441 9.367160 30 C 4.986014 7.546476 7.619111 7.027869 7.980503 31 C 8.197753 10.675768 11.285260 10.585192 11.547810 32 H 7.361125 6.708125 5.274233 4.631750 3.697878 33 H 7.418478 7.315550 2.690507 4.966967 4.657391 34 H 2.936947 2.588789 4.475377 2.435078 2.754779 35 H 6.192175 2.679605 4.498735 6.012914 6.305191 36 H 3.745123 5.611352 3.076738 3.328991 4.064990 37 H 2.444169 6.549137 8.099180 5.260840 6.108014 38 H 4.422166 8.038592 9.404362 7.198085 8.111773 39 H 6.774813 9.876790 11.140301 9.474602 10.415037 40 H 7.130248 9.173712 8.990415 9.035239 9.972225 41 H 4.923398 7.131978 6.698601 6.582870 7.508812 42 H 5.270588 6.515620 2.260373 3.356439 3.554402 43 H 4.715355 6.956698 3.797952 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613860 6.142411 0.000000 10 N 15.679936 14.229043 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412435 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901359 12.349301 14 C 4.488280 2.864718 2.437908 3.775627 11.377417 15 C 4.915812 3.692295 3.264246 3.600478 10.978739 16 C 5.555787 4.181351 4.192851 4.008448 11.112600 17 C 6.123267 5.109922 5.112255 4.808254 11.351860 18 C 6.363364 5.765108 5.467638 5.080027 11.220448 19 C 5.578233 5.239247 4.671279 5.041946 11.450172 20 C 4.687257 4.162583 3.462746 4.531745 11.493403 21 C 5.775289 4.322303 3.753787 2.410081 9.955262 22 C 7.085183 5.388920 5.041845 1.300434 8.874880 23 C 9.194633 7.251486 7.177757 2.308169 7.766577 24 C 9.301626 7.561640 7.250209 1.377876 6.863507 25 C 10.628354 8.973990 8.577684 2.459861 5.388407 26 C 11.808481 10.036430 9.746181 3.743104 4.831444 27 C 13.042381 11.338024 10.981250 4.881172 3.508998 28 C 13.212703 11.681918 11.180687 5.072631 2.595989 29 C 12.179979 10.794257 10.188508 4.225089 3.509226 30 C 10.852236 9.419775 8.847021 2.838746 4.832686 31 C 14.573831 13.090447 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168065 33 H 2.153095 3.226285 2.128820 7.334004 14.511131 34 H 5.897472 4.200829 4.476117 4.095767 11.190805 35 H 7.401830 6.848958 6.548143 5.492770 10.938660 36 H 6.015824 4.868328 4.027365 2.570664 9.722539 37 H 10.054405 8.028773 8.069397 3.351700 7.732231 38 H 11.851377 9.951218 9.796941 4.099469 5.634631 39 H 13.955137 12.179206 11.887815 5.847110 3.488654 40 H 12.498399 11.270040 10.563726 4.858512 3.489131 41 H 10.072615 8.790511 8.116160 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132659 43 H 4.146388 2.796539 2.086435 5.127379 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622940 1.516485 0.000000 15 C 4.630105 4.123116 2.682687 1.560917 0.000000 16 C 5.026362 5.057856 3.890885 2.586393 1.481512 17 C 5.718664 5.738921 4.980602 3.820031 2.454177 18 C 6.263302 5.854230 5.294639 4.365500 2.817863 19 C 5.706686 4.907833 4.480993 3.867426 2.423212 20 C 4.783555 3.852577 3.153216 2.665953 1.471819 21 C 5.471936 4.789803 2.596758 1.469773 1.577298 22 C 6.610770 6.175808 3.881186 2.616044 2.671874 23 C 8.507169 8.406350 6.082104 4.783924 4.869878 24 C 8.797501 8.378410 6.036742 4.829442 4.723230 25 C 10.196536 9.648348 7.316205 6.184788 5.964150 26 C 11.282955 10.874019 8.501185 7.331713 7.179692 27 C 12.574824 12.065548 9.705562 8.582965 8.358342 28 C 12.881609 12.164928 9.877397 8.846296 8.505746 29 C 11.952931 11.092642 8.887696 7.932449 7.518610 30 C 10.587774 9.787970 7.558037 6.561103 6.185796 31 C 14.280593 13.503627 11.239729 10.244324 9.867784 32 H 1.080353 3.137429 4.463952 4.873963 5.392493 33 H 3.152731 1.080371 2.872463 4.071854 4.445297 34 H 5.138933 5.500019 4.171088 2.766597 2.224218 35 H 7.325751 6.901751 6.326231 5.358700 3.800649 36 H 5.939814 4.879371 2.758616 2.181505 2.210483 37 H 9.279999 9.329184 7.023212 5.722603 5.843347 38 H 11.212610 10.992034 8.604526 7.386498 7.348335 39 H 13.428725 13.007891 10.624280 9.478377 9.295651 40 H 12.381707 11.370663 9.270445 8.414749 7.923614 41 H 9.910430 8.972975 6.840171 5.934862 5.484518 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166301 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063667 3.638049 2.650376 22 C 3.088539 4.138916 4.660749 4.591250 3.875165 23 C 4.716134 5.576582 6.321880 6.624572 6.135220 24 C 4.820738 5.567700 6.005785 6.185761 5.770141 25 C 6.076221 6.648051 6.898158 7.102431 6.836078 26 C 7.139679 7.692986 8.056984 8.377323 8.136130 27 C 8.348024 8.798328 9.029092 9.349072 9.199473 28 C 8.633300 8.990312 8.995469 9.219109 9.149655 29 C 7.788551 8.125442 7.983827 8.086949 8.024917 30 C 6.478476 6.915701 6.870050 6.947076 6.785829 31 C 9.999313 10.284462 10.206302 10.434110 10.433166 32 H 5.544811 6.156191 6.826740 6.427169 5.617192 33 H 5.554160 6.156242 6.029373 4.912753 3.902704 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390946 4.382295 3.706263 2.727273 37 H 5.538496 6.342302 7.177156 7.585978 7.140527 38 H 7.183908 7.806636 8.354451 8.744226 8.444191 39 H 9.205696 9.653512 9.956369 10.337887 10.192257 40 H 8.290925 8.543856 8.222223 8.238337 8.248165 41 H 5.939483 6.357755 6.162945 6.097762 5.930452 42 H 4.315985 5.255442 5.274551 4.259643 2.958279 43 H 4.670257 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126357 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297335 7.325363 9.051907 9.463126 10.891670 33 H 5.004947 6.456878 8.791505 8.601570 9.775761 34 H 2.958421 3.054226 4.257368 4.664339 6.007897 35 H 4.882094 5.286723 6.702722 6.299743 7.006825 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298307 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468851 3.733023 4.043196 2.677205 2.147322 42 H 2.751394 4.143582 6.476990 6.201772 7.348565 43 H 3.087650 4.117417 6.093169 6.141809 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234432 13.614933 12.740925 11.365922 33 H 11.059542 12.181576 12.161581 11.015703 9.766456 34 H 6.925304 8.205077 8.662668 7.960881 6.634019 35 H 8.108924 8.964924 8.855028 7.867083 6.880740 36 H 6.273101 7.337222 7.316507 6.226994 4.935303 37 H 2.908852 4.244462 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730524 9.748895 8.657798 7.388454 43 H 8.523831 9.739709 9.983869 9.070081 7.753051 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058772 5.528100 6.131065 0.000000 35 H 9.979556 7.856246 7.020238 4.186049 0.000000 36 H 8.635682 6.862984 4.858765 3.969439 5.130726 37 H 6.626186 9.746407 9.768499 4.951866 7.500192 38 H 4.586269 11.770387 11.275316 6.808621 8.466514 39 H 2.674212 14.048104 13.162819 8.982089 9.872295 40 H 2.674194 13.215011 11.195982 8.583367 8.043680 41 H 4.599858 10.737621 8.880378 6.245606 6.217167 42 H 11.057518 5.194268 2.568165 4.799992 6.248268 43 H 11.346354 4.809672 3.514608 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626473 2.241003 0.000000 39 H 8.338378 4.694446 2.459316 0.000000 40 H 6.546151 6.338402 4.959185 4.301993 0.000000 41 H 4.127007 4.792727 4.296607 4.958213 2.482295 42 H 2.485796 7.482427 8.850080 10.701315 8.920690 43 H 3.242064 6.968858 8.560432 10.613118 9.504494 41 42 43 41 H 0.000000 42 H 6.565507 0.000000 43 H 7.117942 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049364668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000011 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000113 -0.000000116 -0.000001053 2 9 0.000000238 0.000001464 -0.000000068 3 9 0.000000259 0.000001297 0.000001008 4 8 0.000000065 0.000000864 -0.000000724 5 1 0.000000139 0.000001251 -0.000000994 6 7 0.000000346 0.000002503 0.000000233 7 7 0.000000315 0.000001870 -0.000000541 8 7 0.000000263 0.000001600 0.000000047 9 7 -0.000000093 -0.000000711 -0.000000034 10 7 -0.000000502 -0.000003708 0.000000628 11 6 0.000000385 0.000002449 -0.000000455 12 6 0.000000282 0.000002036 0.000000311 13 6 0.000000117 0.000000932 -0.000000021 14 6 0.000000152 0.000000907 -0.000000198 15 6 0.000000068 0.000000751 0.000000191 16 6 0.000000160 0.000001050 -0.000000129 17 6 0.000000199 0.000001264 0.000000200 18 6 0.000000248 0.000001236 0.000000847 19 6 0.000000227 0.000001185 0.000001133 20 6 0.000000285 0.000001138 0.000000816 21 6 0.000000013 0.000000243 0.000000085 22 6 -0.000000028 -0.000000226 -0.000000301 23 6 -0.000000199 -0.000000826 -0.000001001 24 6 -0.000000182 -0.000001049 -0.000000410 25 6 -0.000000259 -0.000001631 -0.000000208 26 6 -0.000000371 -0.000001991 -0.000000549 27 6 -0.000000382 -0.000002501 -0.000000414 28 6 -0.000000405 -0.000002656 0.000000301 29 6 -0.000000338 -0.000002384 0.000000658 30 6 -0.000000241 -0.000001730 0.000000427 31 6 -0.000000459 -0.000003253 0.000000378 32 1 0.000000410 0.000002785 -0.000000718 33 1 0.000000329 0.000001875 0.000000790 34 1 0.000000108 0.000001005 -0.000000593 35 1 0.000000244 0.000001120 0.000001079 36 1 0.000000027 0.000000069 0.000000447 37 1 -0.000000254 -0.000001025 -0.000001361 38 1 -0.000000378 -0.000001943 -0.000001084 39 1 -0.000000489 -0.000002865 -0.000000684 40 1 -0.000000280 -0.000002403 0.000001100 41 1 -0.000000163 -0.000001462 0.000000695 42 1 0.000000154 0.000000830 0.000000465 43 1 0.000000106 0.000000752 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000037 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 49 DE= 1.18D-11 DEPred=-7.80D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00101 0.00173 0.00394 0.00854 Eigenvalues --- 0.01160 0.01481 0.01541 0.01705 0.01804 Eigenvalues --- 0.01833 0.01880 0.01927 0.01986 0.02078 Eigenvalues --- 0.02098 0.02143 0.02147 0.02168 0.02181 Eigenvalues --- 0.02192 0.02205 0.02214 0.02242 0.02346 Eigenvalues --- 0.02430 0.02500 0.02522 0.02561 0.02701 Eigenvalues --- 0.03192 0.03395 0.04357 0.05100 0.05794 Eigenvalues --- 0.05894 0.06027 0.06641 0.06716 0.07266 Eigenvalues --- 0.07917 0.08240 0.09184 0.10137 0.12465 Eigenvalues --- 0.12848 0.14643 0.15309 0.15833 0.15948 Eigenvalues --- 0.15994 0.16001 0.16006 0.16015 0.16114 Eigenvalues --- 0.16440 0.17033 0.18107 0.19902 0.21112 Eigenvalues --- 0.21471 0.22180 0.22713 0.22792 0.23529 Eigenvalues --- 0.23895 0.24146 0.24553 0.24716 0.25020 Eigenvalues --- 0.25275 0.25908 0.26497 0.27472 0.27968 Eigenvalues --- 0.29253 0.29752 0.30504 0.31790 0.32209 Eigenvalues --- 0.32812 0.33439 0.34308 0.34612 0.34944 Eigenvalues --- 0.35019 0.35243 0.35293 0.35334 0.35386 Eigenvalues --- 0.35437 0.35468 0.35578 0.35664 0.35937 Eigenvalues --- 0.36071 0.36098 0.37652 0.39978 0.41570 Eigenvalues --- 0.42371 0.42582 0.45766 0.46032 0.46556 Eigenvalues --- 0.46655 0.47727 0.48156 0.49423 0.49569 Eigenvalues --- 0.50725 0.50898 0.52046 0.52367 0.53857 Eigenvalues --- 0.55109 0.56837 0.57225 0.58980 0.62900 Eigenvalues --- 0.65554 0.67553 1.29348 Eigenvalue 1 is 6.17D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50563 0.50246 0.48156 0.47840 0.06335 D92 D90 D4 D99 D84 1 0.06245 0.05930 -0.05083 -0.04846 0.04026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.27813879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54136 0.45864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.06654 D55 -2.48426 -0.00000 0.00000 0.00000 0.00001 -2.48426 D56 0.52013 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 -0.00000 0.00000 0.00001 0.00001 1.22942 D58 -2.04938 -0.00000 0.00000 0.00001 0.00001 -2.04937 D59 -0.20650 -0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 -0.00000 2.65605 D73 2.74674 0.00000 -0.00000 -0.00000 -0.00000 2.74673 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11271 -0.00000 -0.00000 -0.00000 -0.00001 -0.11272 D76 3.01564 -0.00000 -0.00000 -0.00000 -0.00001 3.01563 D77 1.20685 -0.00000 -0.00000 -0.00000 -0.00001 1.20684 D78 -1.94799 -0.00000 -0.00000 -0.00000 -0.00001 -1.94799 D79 -2.73002 -0.00000 -0.00000 -0.00001 -0.00001 -2.73002 D80 0.39833 -0.00000 -0.00000 -0.00000 -0.00001 0.39833 D81 0.00815 0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00000 0.00000 0.00000 -3.13247 D84 0.00317 0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06009 -0.00000 -0.00000 0.00000 0.00000 -3.06009 D86 0.08282 -0.00000 -0.00000 0.00000 0.00000 0.08282 D87 0.08770 -0.00000 -0.00000 0.00000 0.00000 0.08770 D88 -3.05257 -0.00000 -0.00000 0.00000 0.00000 -3.05257 D89 -3.13544 -0.00000 -0.00000 0.00000 0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 0.00000 0.00000 0.01179 D91 0.00484 -0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 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=-1.026293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646939 5.300935 7.296882 2 9 0 -1.111845 7.920883 3.842885 3 9 0 3.888536 9.620325 3.883634 4 8 0 3.115300 5.624539 4.903756 5 1 0 3.257239 5.387639 3.965620 6 7 0 5.256032 7.457441 0.950124 7 7 0 4.349332 6.053433 2.457863 8 7 0 4.951166 7.088694 3.082005 9 7 0 2.054266 7.542679 8.479326 10 7 0 -0.391010 9.413497 15.446509 11 6 0 4.555407 6.320507 1.180829 12 6 0 5.483270 7.914966 2.169701 13 6 0 4.939546 7.173740 4.534412 14 6 0 3.539841 6.927044 5.063274 15 6 0 2.419479 8.005371 4.927425 16 6 0 1.063620 7.509126 4.595362 17 6 0 0.117122 8.359819 4.155088 18 6 0 0.345507 9.791159 4.256642 19 6 0 1.633110 10.179869 4.202761 20 6 0 2.658687 9.344424 4.365313 21 6 0 3.075542 7.577843 6.296611 22 6 0 2.296285 6.917812 7.364832 23 6 0 1.009146 5.522551 8.872330 24 6 0 1.323801 6.765004 9.351213 25 6 0 0.953310 7.318349 10.667588 26 6 0 0.295846 6.536068 11.626630 27 6 0 -0.053124 7.070045 12.856696 28 6 0 0.257729 8.404737 13.144184 29 6 0 0.917547 9.195925 12.197662 30 6 0 1.260849 8.651221 10.969327 31 6 0 -0.101655 8.963462 14.419484 32 1 0 4.187284 5.673299 0.398032 33 1 0 6.011072 8.818776 2.437571 34 1 0 0.834586 6.458320 4.722744 35 1 0 -0.486002 10.427078 4.555341 36 1 0 3.702738 8.371898 6.689567 37 1 0 0.445206 4.733806 9.348262 38 1 0 0.056521 5.499025 11.418397 39 1 0 -0.561438 6.461189 13.595689 40 1 0 1.156000 10.228416 12.427121 41 1 0 1.771327 9.254550 10.228315 42 1 0 5.326024 8.148705 4.820256 43 1 0 5.584861 6.391836 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138590 0.000000 3 F 5.944085 5.281436 0.000000 4 O 2.826279 4.926194 4.195813 0.000000 5 H 3.701065 5.051858 4.280290 0.977940 0.000000 6 N 7.612976 7.009472 3.892762 4.855252 4.168030 7 N 5.593324 5.935495 3.868834 2.772937 1.977190 8 N 5.646165 6.166975 2.860235 2.972025 2.558077 9 N 2.567003 5.627067 5.366707 4.194014 5.144403 10 N 9.353226 11.721416 12.331154 11.738826 12.701498 11 C 6.848709 6.462622 4.317253 4.051971 3.211004 12 C 6.916543 6.804051 2.896376 4.281167 3.816795 13 C 4.688272 6.136428 2.741151 2.421634 2.518698 14 C 3.349076 4.910728 2.960895 1.379202 1.911668 15 C 3.677651 3.695079 2.419856 2.480542 2.911947 16 C 3.537595 2.338464 3.597758 2.802885 3.115966 17 C 4.644134 1.341826 3.985740 4.126902 4.327826 18 C 5.576638 2.406865 3.566703 5.044921 5.287141 19 C 5.777350 3.573136 2.345608 4.841416 5.065520 20 C 5.095834 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865455 3.264222 2.399379 3.203673 22 C 1.743720 5.002560 4.685891 2.898315 3.849610 23 C 1.714040 5.962039 7.068927 4.493981 5.398882 24 C 2.543265 6.132708 6.680205 4.928488 5.885569 25 C 3.989078 7.155730 7.741878 6.384743 7.345209 26 C 4.700822 8.030317 9.076015 7.346920 8.293359 27 C 6.077129 9.115569 10.127015 8.682030 9.635363 28 C 6.764203 9.414032 10.020888 9.154226 10.116619 29 C 6.302429 8.691747 8.839114 8.413440 9.367161 30 C 4.986014 7.546472 7.619117 7.027869 7.980504 31 C 8.197753 10.675762 11.285266 10.585191 11.547811 32 H 7.361123 6.708160 5.274248 4.631747 3.697874 33 H 7.418474 7.315535 2.690490 4.966962 4.657384 34 H 2.936945 2.588790 4.475376 2.435079 2.754785 35 H 6.192158 2.679605 4.498736 6.012914 6.305201 36 H 3.745124 5.611347 3.076743 3.328991 4.064991 37 H 2.444169 6.549126 8.099182 5.260840 6.108016 38 H 4.422166 8.038585 9.404366 7.198084 8.111774 39 H 6.774813 9.876783 11.140306 9.474602 10.415038 40 H 7.130248 9.173708 8.990422 9.035239 9.972227 41 H 4.923398 7.131975 6.698607 6.582869 7.508813 42 H 5.270591 6.515620 2.260375 3.356440 3.554400 43 H 4.715359 6.956703 3.797956 2.586325 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613864 6.142411 0.000000 10 N 15.679937 14.229047 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190830 14.595423 13 C 3.609400 2.432179 1.454941 4.901357 12.349299 14 C 4.488277 2.864722 2.437908 3.775627 11.377417 15 C 4.915810 3.692307 3.264248 3.600481 10.978743 16 C 5.555786 4.181369 4.192855 4.008451 11.112604 17 C 6.123273 5.109950 5.112264 4.808251 11.351855 18 C 6.363376 5.765138 5.467649 5.080018 11.220437 19 C 5.578245 5.239275 4.671290 5.041940 11.450165 20 C 4.687262 4.162603 3.462753 4.531745 11.493403 21 C 5.775288 4.322308 3.753788 2.410080 9.955262 22 C 7.085180 5.388923 5.041845 1.300434 8.874881 23 C 9.194628 7.251487 7.177757 2.308169 7.766577 24 C 9.301624 7.561643 7.250208 1.377876 6.863507 25 C 10.628352 8.973993 8.577684 2.459861 5.388407 26 C 11.808478 10.036432 9.746180 3.743104 4.831444 27 C 13.042380 11.338026 10.981250 4.881172 3.508998 28 C 13.212703 11.681922 11.180687 5.072631 2.595989 29 C 12.179979 10.794262 10.188508 4.225089 3.509226 30 C 10.852236 9.419780 8.847021 2.838746 4.832687 31 C 14.573832 13.090452 12.553254 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168071 33 H 2.153095 3.226285 2.128820 7.333999 14.511127 34 H 5.897464 4.200840 4.476117 4.095774 11.190813 35 H 7.401844 6.848988 6.548154 5.492757 10.938643 36 H 6.015826 4.868334 4.027367 2.570662 9.722538 37 H 10.054400 8.028774 8.069396 3.351700 7.732230 38 H 11.851373 9.951219 9.796940 4.099468 5.634631 39 H 13.955135 12.179207 11.887814 5.847110 3.488653 40 H 12.498400 11.270046 10.563727 4.858513 3.489132 41 H 10.072616 8.790516 8.116160 2.463639 5.650710 42 H 3.932006 3.305298 2.070183 4.945751 12.132659 43 H 4.146390 2.796533 2.086434 5.127374 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622936 1.516485 0.000000 15 C 4.630113 4.123109 2.682686 1.560915 0.000000 16 C 5.026374 5.057850 3.890887 2.586394 1.481512 17 C 5.718687 5.738919 4.980606 3.820033 2.454177 18 C 6.263331 5.854232 5.294642 4.365499 2.817862 19 C 5.706712 4.907835 4.480995 3.867425 2.423211 20 C 4.783572 3.852575 3.153217 2.665953 1.471819 21 C 5.471940 4.789800 2.596758 1.469774 1.577298 22 C 6.610772 6.175805 3.881186 2.616044 2.671874 23 C 8.507167 8.406347 6.082105 4.783924 4.869878 24 C 8.797502 8.378407 6.036741 4.829442 4.723232 25 C 10.196538 9.648345 7.316203 6.184788 5.964153 26 C 11.282956 10.874016 8.501184 7.331713 7.179695 27 C 12.574826 12.065546 9.705561 8.582964 8.358345 28 C 12.881612 12.164926 9.877395 8.846296 8.505750 29 C 11.952936 11.092640 8.887694 7.932449 7.518614 30 C 10.587778 9.787968 7.558035 6.561102 6.185800 31 C 14.280596 13.503626 11.239727 10.244324 9.867787 32 H 1.080353 3.137430 4.463951 4.873965 5.392504 33 H 3.152731 1.080371 2.872464 4.071848 4.445283 34 H 5.138936 5.500009 4.171089 2.766599 2.224219 35 H 7.325781 6.901753 6.326232 5.358698 3.800648 36 H 5.939819 4.879371 2.758617 2.181506 2.210484 37 H 9.279997 9.329180 7.023213 5.722603 5.843346 38 H 11.212609 10.992031 8.604525 7.386498 7.348337 39 H 13.428725 13.007888 10.624278 9.478377 9.295653 40 H 12.381712 11.370662 9.270443 8.414749 7.923619 41 H 9.910435 8.972973 6.840168 5.934861 5.484522 42 H 4.145069 2.665484 1.087028 2.177605 2.912049 43 H 3.901834 3.166306 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734950 4.063660 3.638043 2.650375 22 C 3.088540 4.138911 4.660741 4.591243 3.875163 23 C 4.716132 5.576573 6.321867 6.624562 6.135218 24 C 4.820739 5.567694 6.005774 6.185753 5.770140 25 C 6.076223 6.648046 6.898148 7.102423 6.836077 26 C 7.139681 7.692980 8.056973 8.377315 8.136129 27 C 8.348026 8.798322 9.029080 9.349063 9.199472 28 C 8.633304 8.990307 8.995458 9.219101 9.149655 29 C 7.788555 8.125438 7.983817 8.086941 8.024918 30 C 6.478480 6.915698 6.870040 6.947069 6.785829 31 C 9.999316 10.284457 10.206292 10.434102 10.433167 32 H 5.544829 6.156223 6.826778 6.427203 5.617214 33 H 5.554145 6.156228 6.029360 4.912740 3.902689 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390941 4.382286 3.706255 2.727271 37 H 5.538492 6.342292 7.177141 7.585968 7.140524 38 H 7.183909 7.806629 8.354439 8.744217 8.444190 39 H 9.205697 9.653506 9.956357 10.337878 10.192256 40 H 8.290929 8.543854 8.222214 8.238330 8.248166 41 H 5.939487 6.357753 6.162937 6.097756 5.930453 42 H 4.315985 5.255442 5.274548 4.259640 2.958277 43 H 4.670259 5.864391 6.283178 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020295 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792419 29 C 6.488261 5.517877 4.955794 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297340 7.325366 9.051907 9.463129 10.891674 33 H 5.004941 6.456872 8.791501 8.601565 9.775756 34 H 2.958424 3.054231 4.257371 4.664345 6.007905 35 H 4.882085 5.286710 6.702704 6.299727 7.006809 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635146 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751395 4.143583 6.476992 6.201772 7.348565 43 H 3.087649 4.117415 6.093169 6.141805 7.421066 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915078 13.234435 13.614939 12.740932 11.365928 33 H 11.059537 12.181572 12.161577 11.015698 9.766450 34 H 6.925311 8.205085 8.662676 7.960890 6.634027 35 H 8.108907 8.964906 8.855011 7.867067 6.880724 36 H 6.273100 7.337220 7.316505 6.226991 4.935301 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615684 9.730524 9.748894 8.657797 7.388453 43 H 8.523826 9.739704 9.983863 9.070073 7.753044 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058780 5.528108 6.131050 0.000000 35 H 9.979539 7.856287 7.020225 4.186050 0.000000 36 H 8.635680 6.862990 4.858763 3.969442 5.130714 37 H 6.626186 9.746406 9.768495 4.951868 7.500172 38 H 4.586270 11.770387 11.275311 6.808627 8.466496 39 H 2.674212 14.048106 13.162815 8.982096 9.872277 40 H 2.674194 13.215020 11.195977 8.583376 8.043665 41 H 4.599858 10.737629 8.880373 6.245615 6.217152 42 H 11.057517 5.194269 2.568165 4.799992 6.248264 43 H 11.346347 4.809668 3.514617 4.755878 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626472 2.241002 0.000000 39 H 8.338377 4.694446 2.459316 0.000000 40 H 6.546148 6.338402 4.959185 4.301993 0.000000 41 H 4.127004 4.792726 4.296606 4.958212 2.482295 42 H 2.485798 7.482430 8.850080 10.701315 8.920688 43 H 3.242063 6.968860 8.560429 10.613113 9.504486 41 42 43 41 H 0.000000 42 H 6.565505 0.000000 43 H 7.117934 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047713513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000012 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000058 -0.000000205 -0.000000995 2 9 0.000000109 0.000001375 -0.000000097 3 9 0.000000191 0.000001209 0.000001069 4 8 0.000000102 0.000000761 -0.000001006 5 1 0.000000078 0.000001336 -0.000000666 6 7 0.000000507 0.000002536 -0.000000083 7 7 0.000000119 0.000001999 -0.000000482 8 7 0.000000281 0.000001509 -0.000000254 9 7 -0.000000145 -0.000000604 0.000000016 10 7 -0.000000530 -0.000003623 0.000000700 11 6 0.000000338 0.000002491 -0.000000338 12 6 0.000000296 0.000001987 0.000000554 13 6 0.000000137 0.000001031 0.000000065 14 6 0.000000221 0.000000689 -0.000000156 15 6 0.000000097 0.000001018 0.000000325 16 6 0.000000150 0.000001069 -0.000000100 17 6 0.000000367 0.000001347 0.000000185 18 6 0.000000178 0.000001263 0.000000851 19 6 0.000000267 0.000001172 0.000001054 20 6 0.000000307 0.000001079 0.000000764 21 6 0.000000077 0.000000246 -0.000000030 22 6 -0.000000107 -0.000000227 -0.000000337 23 6 -0.000000235 -0.000000837 -0.000000927 24 6 -0.000000176 -0.000001078 -0.000000452 25 6 -0.000000262 -0.000001588 -0.000000201 26 6 -0.000000360 -0.000002112 -0.000000638 27 6 -0.000000487 -0.000002637 -0.000000282 28 6 -0.000000361 -0.000002713 0.000000138 29 6 -0.000000260 -0.000002132 0.000000628 30 6 -0.000000233 -0.000001801 0.000000377 31 6 -0.000000471 -0.000003313 0.000000434 32 1 0.000000349 0.000002836 -0.000000671 33 1 0.000000389 0.000001794 0.000000823 34 1 0.000000118 0.000001012 -0.000000582 35 1 0.000000255 0.000001102 0.000001057 36 1 0.000000058 0.000000016 0.000000422 37 1 -0.000000223 -0.000001032 -0.000001413 38 1 -0.000000358 -0.000001880 -0.000001032 39 1 -0.000000474 -0.000002872 -0.000000698 40 1 -0.000000292 -0.000002418 0.000001079 41 1 -0.000000187 -0.000001434 0.000000746 42 1 0.000000165 0.000000820 0.000000452 43 1 0.000000062 0.000000810 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000055 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 50 DE= 5.91D-12 DEPred=-1.03D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00123 0.00188 0.00387 0.00814 Eigenvalues --- 0.01164 0.01473 0.01536 0.01715 0.01752 Eigenvalues --- 0.01808 0.01879 0.01930 0.01995 0.02078 Eigenvalues --- 0.02099 0.02140 0.02148 0.02171 0.02188 Eigenvalues --- 0.02191 0.02205 0.02215 0.02243 0.02349 Eigenvalues --- 0.02438 0.02503 0.02517 0.02569 0.02686 Eigenvalues --- 0.03252 0.03316 0.04363 0.05060 0.05795 Eigenvalues --- 0.05837 0.06010 0.06647 0.06713 0.07232 Eigenvalues --- 0.07387 0.08166 0.09109 0.09823 0.12577 Eigenvalues --- 0.12929 0.14363 0.15806 0.15824 0.15950 Eigenvalues --- 0.15983 0.16000 0.16004 0.16021 0.16071 Eigenvalues --- 0.16341 0.16809 0.18107 0.19181 0.21094 Eigenvalues --- 0.21851 0.22151 0.22815 0.22876 0.23568 Eigenvalues --- 0.23889 0.24078 0.24352 0.24568 0.24899 Eigenvalues --- 0.25009 0.25504 0.26127 0.26868 0.28056 Eigenvalues --- 0.28496 0.29881 0.30439 0.31797 0.32705 Eigenvalues --- 0.32887 0.33371 0.34315 0.34675 0.34970 Eigenvalues --- 0.35022 0.35243 0.35289 0.35327 0.35423 Eigenvalues --- 0.35447 0.35477 0.35564 0.35672 0.35935 Eigenvalues --- 0.36072 0.36249 0.37579 0.40171 0.41900 Eigenvalues --- 0.42505 0.43424 0.45774 0.45948 0.46541 Eigenvalues --- 0.46644 0.47465 0.48120 0.48816 0.50225 Eigenvalues --- 0.50639 0.50807 0.52000 0.52304 0.53769 Eigenvalues --- 0.54907 0.56716 0.57019 0.58806 0.62709 Eigenvalues --- 0.65566 0.66716 1.29804 Eigenvalue 1 is 9.62D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50139 0.49633 0.48066 0.47560 0.06253 D76 D83 D78 D90 D75 1 -0.06157 0.06110 -0.05972 0.05750 -0.05725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.04788956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73107 0.26893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 0.00001 0.00001 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 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-0.00002 3.06651 D55 -2.48426 0.00000 -0.00000 -0.00001 -0.00002 -2.48427 D56 0.52014 -0.00000 -0.00000 -0.00001 -0.00001 0.52013 D57 1.22942 -0.00000 -0.00000 -0.00003 -0.00003 1.22939 D58 -2.04937 -0.00000 -0.00000 -0.00002 -0.00002 -2.04939 D59 -0.20650 0.00000 -0.00000 -0.00001 -0.00001 -0.20651 D60 -2.55851 -0.00000 -0.00000 -0.00001 -0.00001 -2.55852 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83376 D68 0.50801 -0.00000 -0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 0.00000 0.00000 0.00000 2.65605 D73 2.74673 -0.00000 0.00000 0.00001 0.00001 2.74674 D74 -0.25210 0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11272 0.00000 0.00000 0.00001 0.00001 -0.11271 D76 3.01563 0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 0.00000 0.00000 0.00001 0.00002 1.20686 D78 -1.94799 -0.00000 0.00000 0.00001 0.00001 -1.94798 D79 -2.73002 0.00000 0.00000 0.00001 0.00001 -2.73001 D80 0.39833 0.00000 0.00000 0.00001 0.00001 0.39834 D81 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06009 0.00000 -0.00000 -0.00001 -0.00001 -3.06010 D86 0.08282 0.00000 -0.00000 -0.00001 -0.00001 0.08281 D87 0.08770 0.00000 -0.00000 -0.00002 -0.00002 0.08769 D88 -3.05257 0.00000 -0.00000 -0.00002 -0.00002 -3.05259 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 -0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00000 0.00000 3.13357 D100 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.708016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300919 7.296897 2 9 0 -1.111835 7.920857 3.842860 3 9 0 3.888544 9.620320 3.883660 4 8 0 3.115299 5.624531 4.903759 5 1 0 3.257222 5.387640 3.965619 6 7 0 5.256044 7.457467 0.950129 7 7 0 4.349280 6.053478 2.457850 8 7 0 4.951156 7.088706 3.082005 9 7 0 2.054263 7.542674 8.479329 10 7 0 -0.391009 9.413517 15.446505 11 6 0 4.555370 6.320560 1.180819 12 6 0 5.483298 7.914966 2.169714 13 6 0 4.939543 7.173732 4.534414 14 6 0 3.539841 6.927035 5.063279 15 6 0 2.419478 8.005367 4.927433 16 6 0 1.063623 7.509116 4.595365 17 6 0 0.117129 8.359801 4.155069 18 6 0 0.345508 9.791142 4.256608 19 6 0 1.633111 10.179859 4.202739 20 6 0 2.658686 9.344415 4.365315 21 6 0 3.075543 7.577835 6.296616 22 6 0 2.296288 6.917804 7.364839 23 6 0 1.009163 5.522539 8.872345 24 6 0 1.323806 6.764998 9.351220 25 6 0 0.953310 7.318347 10.667592 26 6 0 0.295839 6.536072 11.626634 27 6 0 -0.053132 7.070054 12.856698 28 6 0 0.257727 8.404744 13.144184 29 6 0 0.917552 9.195928 12.197662 30 6 0 1.260854 8.651219 10.969330 31 6 0 -0.101657 8.963473 14.419482 32 1 0 4.187221 5.673378 0.398013 33 1 0 6.011137 8.818750 2.437598 34 1 0 0.834588 6.458312 4.722757 35 1 0 -0.486007 10.427062 4.555288 36 1 0 3.702740 8.371889 6.689571 37 1 0 0.445233 4.733790 9.348281 38 1 0 0.056508 5.499030 11.418402 39 1 0 -0.561451 6.461202 13.595691 40 1 0 1.156008 10.228417 12.427119 41 1 0 1.771337 9.254544 10.228317 42 1 0 5.326027 8.148692 4.820268 43 1 0 5.584857 6.391820 4.943721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138617 0.000000 3 F 5.944083 5.281441 0.000000 4 O 2.826280 4.926183 4.195812 0.000000 5 H 3.701065 5.051822 4.280288 0.977940 0.000000 6 N 7.612993 7.009458 3.892762 4.855268 4.168052 7 N 5.593323 5.935413 3.868796 2.772936 1.977195 8 N 5.646168 6.166947 2.860222 2.972030 2.558087 9 N 2.567004 5.627081 5.366691 4.194016 5.144401 10 N 9.353228 11.721441 12.331128 11.738829 12.701496 11 C 6.848718 6.462556 4.317225 4.051980 3.211018 12 C 6.916556 6.804060 2.896392 4.281181 3.816814 13 C 4.688268 6.136417 2.741145 2.421633 2.518702 14 C 3.349076 4.910722 2.960892 1.379201 1.911666 15 C 3.677660 3.695079 2.419854 2.480545 2.911940 16 C 3.537611 2.338463 3.597761 2.802881 3.115945 17 C 4.644160 1.341826 3.985742 4.126895 4.327796 18 C 5.576669 2.406865 3.566703 5.044918 5.287114 19 C 5.777374 3.573139 2.345607 4.841417 5.065503 20 C 5.095844 4.064026 1.349320 3.786285 4.021700 21 C 2.868059 4.865461 3.264211 2.399380 3.203670 22 C 1.743720 5.002574 4.685881 2.898317 3.849609 23 C 1.714040 5.962070 7.068919 4.493983 5.398882 24 C 2.543265 6.132730 6.680192 4.928491 5.885568 25 C 3.989079 7.155753 7.741861 6.384746 7.345208 26 C 4.700824 8.030337 9.075999 7.346925 8.293361 27 C 6.077131 9.115590 10.126997 8.682035 9.635364 28 C 6.764204 9.414057 10.020866 9.154229 10.116617 29 C 6.302430 8.691774 8.839091 8.413441 9.367158 30 C 4.986015 7.546499 7.619096 7.027869 7.980501 31 C 8.197754 10.675788 11.285243 10.585194 11.547810 32 H 7.361132 6.708064 5.274210 4.631754 3.697885 33 H 7.418489 7.315579 2.690541 4.966977 4.657404 34 H 2.936954 2.588787 4.475380 2.435076 2.754768 35 H 6.192197 2.679603 4.498734 6.012914 6.305176 36 H 3.745122 5.611357 3.076726 3.328991 4.064990 37 H 2.444168 6.549162 8.099176 5.260841 6.108016 38 H 4.422169 8.038600 9.404353 7.198092 8.111778 39 H 6.774816 9.876802 11.140288 9.474608 10.415041 40 H 7.130249 9.173737 8.990396 9.035238 9.972222 41 H 4.923398 7.132003 6.698584 6.582868 7.508807 42 H 5.270583 6.515619 2.260372 3.356438 3.554404 43 H 4.715353 6.956690 3.797950 2.586319 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613851 6.142409 0.000000 10 N 15.679931 14.229032 13.668370 7.617148 0.000000 11 C 1.355256 1.320838 2.088350 7.811360 15.412425 12 C 1.322247 2.198672 1.340954 7.190836 14.595421 13 C 3.609401 2.432180 1.454941 4.901359 12.349298 14 C 4.488286 2.864708 2.437907 3.775626 11.377414 15 C 4.915816 3.692269 3.264241 3.600477 10.978734 16 C 5.555791 4.181315 4.192842 4.008450 11.112602 17 C 6.123259 5.109871 5.112238 4.808265 11.351874 18 C 6.363349 5.765055 5.467618 5.080042 11.220466 19 C 5.578220 5.239201 4.671263 5.041957 11.450179 20 C 4.687253 4.162548 3.462734 4.531744 11.493397 21 C 5.775291 4.322290 3.753784 2.410080 9.955259 22 C 7.085188 5.388912 5.041844 1.300434 8.874879 23 C 9.194642 7.251484 7.177759 2.308169 7.766580 24 C 9.301631 7.561634 7.250208 1.377876 6.863507 25 C 10.628357 8.973983 8.577683 2.459861 5.388407 26 C 11.808487 10.036428 9.746182 3.743105 4.831445 27 C 13.042385 11.338020 10.981250 4.881172 3.509000 28 C 13.212702 11.681910 11.180684 5.072631 2.595989 29 C 12.179974 10.794244 10.188501 4.225087 3.509224 30 C 10.852233 9.419762 8.847014 2.838744 4.832685 31 C 14.573829 13.090438 12.553249 6.477043 1.158032 32 H 2.151787 2.100872 3.128987 8.564546 16.168053 33 H 2.153095 3.226284 2.128820 7.334012 14.511129 34 H 5.897483 4.200804 4.476114 4.095764 11.190804 35 H 7.401812 6.848904 6.548124 5.492792 10.938689 36 H 6.015822 4.868317 4.027361 2.570663 9.722533 37 H 10.054416 8.028774 8.069398 3.351700 7.732236 38 H 11.851387 9.951221 9.796946 4.099470 5.634633 39 H 13.955144 12.179205 11.887817 5.847111 3.488657 40 H 12.498390 11.270024 10.563716 4.858510 3.489128 41 H 10.072609 8.790494 8.116149 2.463636 5.650707 42 H 3.932006 3.305296 2.070183 4.945748 12.132649 43 H 4.146384 2.796549 2.086435 5.127386 12.455926 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481679 2.537105 0.000000 14 C 4.058646 3.622948 1.516484 0.000000 15 C 4.630089 4.123128 2.682687 1.560919 0.000000 16 C 5.026340 5.057868 3.890881 2.586391 1.481512 17 C 5.718624 5.738927 4.980597 3.820029 2.454176 18 C 6.263255 5.854233 5.294636 4.365500 2.817863 19 C 5.706644 4.907837 4.480993 3.867429 2.423215 20 C 4.783527 3.852586 3.153215 2.665955 1.471818 21 C 5.471929 4.789808 2.596758 1.469773 1.577297 22 C 6.610768 6.175815 3.881186 2.616044 2.671875 23 C 8.507173 8.406358 6.082103 4.783923 4.869882 24 C 8.797499 8.378415 6.036741 4.829442 4.723230 25 C 10.196533 9.648351 7.316204 6.184788 5.964149 26 C 11.282956 10.874025 8.501187 7.331714 7.179691 27 C 12.574823 12.065552 9.705564 8.582965 8.358340 28 C 12.881602 12.164928 9.877396 8.846295 8.505743 29 C 11.952920 11.092640 8.887692 7.932447 7.518607 30 C 10.587764 9.787969 7.558033 6.561100 6.185794 31 C 14.280585 13.503626 11.239727 10.244322 9.867780 32 H 1.080353 3.137428 4.463951 4.873957 5.392470 33 H 3.152730 1.080371 2.872461 4.071866 4.445322 34 H 5.138922 5.500034 4.171086 2.766595 2.224218 35 H 7.325700 6.901753 6.326230 5.358703 3.800650 36 H 5.939805 4.879372 2.758616 2.181506 2.210482 37 H 9.280006 9.329191 7.023209 5.722602 5.843352 38 H 11.212617 10.992043 8.604531 7.386501 7.348335 39 H 13.428726 13.007897 10.624283 9.478378 9.295648 40 H 12.381691 11.370658 9.270439 8.414745 7.923611 41 H 9.910415 8.972971 6.840164 5.934857 5.484515 42 H 4.145066 2.665483 1.087028 2.177605 2.912053 43 H 3.901840 3.166292 1.093320 2.117272 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758865 2.369195 1.346077 0.000000 20 C 2.442432 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734958 4.063675 3.638057 2.650377 22 C 3.088543 4.138927 4.660763 4.591261 3.875167 23 C 4.716143 5.576600 6.321901 6.624587 6.135224 24 C 4.820743 5.567715 6.005805 6.185774 5.770143 25 C 6.076225 6.648066 6.898178 7.102443 6.836077 26 C 7.139681 7.692997 8.056999 8.377332 8.136128 27 C 8.348026 8.798340 9.029108 9.349081 9.199470 28 C 8.633304 8.990327 8.995489 9.219119 9.149652 29 C 7.788555 8.125460 7.983850 8.086961 8.024915 30 C 6.478482 6.915720 6.870074 6.947090 6.785828 31 C 9.999316 10.284477 10.206322 10.434120 10.433163 32 H 5.544778 6.156134 6.826675 6.427113 5.617154 33 H 5.554187 6.156271 6.029402 4.912784 3.902735 34 H 1.082994 2.110138 3.400626 3.841610 3.432884 35 H 3.304144 2.190323 1.088587 2.162421 3.331263 36 H 3.477789 4.390952 4.382305 3.706272 2.727274 37 H 5.538507 6.342324 7.177179 7.585995 7.140532 38 H 7.183909 7.806644 8.354462 8.744233 8.444190 39 H 9.205697 9.653522 9.956383 10.337894 10.192254 40 H 8.290929 8.543876 8.222249 8.238350 8.248162 41 H 5.939489 6.357776 6.162973 6.097779 5.930452 42 H 4.315985 5.255443 5.274554 4.259649 2.958284 43 H 4.670253 5.864382 6.283175 5.524001 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100911 4.723390 3.020296 2.507315 1.401422 27 C 7.285680 5.975238 4.404355 3.778543 2.422139 28 C 7.450709 6.306153 5.207723 4.267536 2.792419 29 C 6.488259 5.517876 4.955796 3.765195 2.422334 30 C 5.126354 4.131490 3.774828 2.485974 1.400776 31 C 8.831510 7.726766 6.621532 5.705481 4.230375 32 H 6.297324 7.325358 9.051911 9.463123 10.891664 33 H 5.004957 6.456888 8.791514 8.601578 9.775767 34 H 2.958419 3.054226 4.257373 4.664339 6.007897 35 H 4.882106 5.286742 6.702750 6.299770 7.006854 36 H 1.085501 2.132711 4.487611 3.914818 4.949138 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718549 2.735317 2.162842 39 H 8.231105 6.870130 5.065364 4.654247 3.406312 40 H 6.949336 6.155249 5.899430 4.635146 3.406689 41 H 4.468846 3.733020 4.043196 2.677204 2.147321 42 H 2.751392 4.143578 6.476983 6.201767 7.348559 43 H 3.087655 4.117421 6.093169 6.141814 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722566 32 H 11.915075 13.234429 13.614924 12.740911 11.365909 33 H 11.059549 12.181582 12.161584 11.015704 9.766458 34 H 6.925302 8.205076 8.662667 7.960881 6.634019 35 H 8.108947 8.964948 8.855058 7.867119 6.880776 36 H 6.273100 7.337220 7.316504 6.226988 4.935298 37 H 2.908854 4.244465 5.283933 5.315330 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083372 42 H 8.615680 9.730519 9.748887 8.657788 7.388445 43 H 8.523840 9.739719 9.983876 9.070084 7.753054 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451868 4.168925 0.000000 34 H 10.058771 5.528081 6.131091 0.000000 35 H 9.979587 7.856176 7.020267 4.186048 0.000000 36 H 8.635678 6.862972 4.858771 3.969437 5.130742 37 H 6.626190 9.746415 9.768507 4.951873 7.500223 38 H 4.586269 11.770393 11.275326 6.808618 8.466531 39 H 2.674211 14.048105 13.162826 8.982087 9.872317 40 H 2.674194 13.214992 11.195980 8.583368 8.043719 41 H 4.599858 10.737603 8.880379 6.245607 6.217208 42 H 11.057510 5.194266 2.568165 4.799991 6.248274 43 H 11.346361 4.809678 3.514592 4.755870 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626474 2.241004 0.000000 39 H 8.338378 4.694449 2.459316 0.000000 40 H 6.546144 6.338405 4.959185 4.301992 0.000000 41 H 4.126999 4.792728 4.296606 4.958212 2.482295 42 H 2.485793 7.482420 8.850079 10.701311 8.920678 43 H 3.242072 6.968856 8.560444 10.613129 9.504495 41 42 43 41 H 0.000000 42 H 6.565495 0.000000 43 H 7.117941 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049657278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000036 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3043 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000114 -0.000001015 2 9 0.000000260 0.000001533 -0.000000151 3 9 0.000000376 0.000001196 0.000001032 4 8 -0.000000249 0.000000678 -0.000000440 5 1 0.000000115 0.000001288 -0.000001244 6 7 -0.000000055 0.000002113 0.000000704 7 7 0.000000481 0.000001955 -0.000000794 8 7 0.000000441 0.000001736 0.000000280 9 7 -0.000000074 -0.000000698 -0.000000070 10 7 -0.000000592 -0.000003898 0.000000611 11 6 0.000000201 0.000002162 -0.000001174 12 6 0.000000442 0.000002507 0.000000533 13 6 0.000000297 0.000000869 0.000000010 14 6 0.000000456 0.000001783 -0.000000268 15 6 -0.000000164 0.000000065 0.000000125 16 6 0.000000317 0.000000943 -0.000000063 17 6 -0.000000003 0.000001419 0.000000285 18 6 0.000000203 0.000001319 0.000000884 19 6 0.000000131 0.000000738 0.000001260 20 6 0.000000541 0.000001552 0.000000710 21 6 -0.000000028 0.000000160 0.000000222 22 6 -0.000000013 -0.000000120 -0.000000554 23 6 -0.000000419 -0.000000936 -0.000000851 24 6 -0.000000154 -0.000001168 -0.000000442 25 6 -0.000000324 -0.000001804 -0.000000206 26 6 -0.000000425 -0.000002022 -0.000000269 27 6 -0.000000370 -0.000002983 -0.000000784 28 6 -0.000000501 -0.000002667 0.000000377 29 6 -0.000000192 -0.000002356 0.000000343 30 6 -0.000000241 -0.000001317 0.000000559 31 6 -0.000000292 -0.000002835 0.000000424 32 1 0.000000423 0.000002722 -0.000000721 33 1 0.000000385 0.000001856 0.000000761 34 1 0.000000127 0.000000966 -0.000000513 35 1 0.000000216 0.000001159 0.000001043 36 1 0.000000100 0.000000010 0.000000322 37 1 -0.000000279 -0.000001014 -0.000001312 38 1 -0.000000385 -0.000001963 -0.000001083 39 1 -0.000000515 -0.000002923 -0.000000668 40 1 -0.000000252 -0.000002314 0.000001097 41 1 -0.000000190 -0.000001479 0.000000809 42 1 0.000000180 0.000000829 0.000000465 43 1 0.000000029 0.000000825 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003898 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 0.000000653 RMS 0.000000140 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 51 DE= 1.37D-10 DEPred=-3.71D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00129 0.00258 0.00386 0.00818 Eigenvalues --- 0.01142 0.01469 0.01537 0.01694 0.01799 Eigenvalues --- 0.01836 0.01881 0.01928 0.01990 0.02076 Eigenvalues --- 0.02096 0.02140 0.02146 0.02160 0.02179 Eigenvalues --- 0.02193 0.02205 0.02214 0.02241 0.02344 Eigenvalues --- 0.02424 0.02501 0.02524 0.02561 0.02683 Eigenvalues --- 0.03206 0.03336 0.04234 0.05103 0.05789 Eigenvalues --- 0.05895 0.05956 0.06643 0.06690 0.07296 Eigenvalues --- 0.08001 0.08237 0.09137 0.09997 0.12155 Eigenvalues --- 0.12863 0.14341 0.15726 0.15817 0.15960 Eigenvalues --- 0.15974 0.16000 0.16004 0.16018 0.16105 Eigenvalues --- 0.16396 0.16979 0.18086 0.19551 0.21079 Eigenvalues --- 0.21980 0.22169 0.22621 0.22812 0.23713 Eigenvalues --- 0.23892 0.24074 0.24567 0.24572 0.25013 Eigenvalues --- 0.25060 0.25830 0.26231 0.27201 0.28051 Eigenvalues --- 0.29585 0.30126 0.30631 0.31769 0.32564 Eigenvalues --- 0.33263 0.34045 0.34284 0.34657 0.34983 Eigenvalues --- 0.35010 0.35232 0.35260 0.35336 0.35429 Eigenvalues --- 0.35455 0.35485 0.35552 0.35673 0.35941 Eigenvalues --- 0.36078 0.36355 0.37592 0.40220 0.41951 Eigenvalues --- 0.42509 0.42958 0.45769 0.45780 0.46140 Eigenvalues --- 0.46570 0.47757 0.48134 0.48704 0.49874 Eigenvalues --- 0.50753 0.51003 0.52029 0.52215 0.53736 Eigenvalues --- 0.55006 0.56060 0.56937 0.58666 0.62809 Eigenvalues --- 0.65535 0.67313 1.29771 Eigenvalue 1 is 9.42D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50273 0.49894 0.48101 0.47722 0.06227 D83 D90 D76 D4 D78 1 0.06145 0.05850 -0.05279 -0.04969 -0.04944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.87350676D-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: 0.77410 0.22590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 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2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00001 3.14168 A77 3.14163 -0.00000 -0.00000 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0.00002 3.06654 D55 -2.48427 -0.00000 0.00000 0.00002 0.00002 -2.48426 D56 0.52013 -0.00000 0.00000 0.00001 0.00001 0.52014 D57 1.22939 -0.00000 0.00001 0.00003 0.00003 1.22942 D58 -2.04939 0.00000 0.00000 0.00002 0.00002 -2.04937 D59 -0.20651 0.00000 0.00000 0.00001 0.00001 -0.20650 D60 -2.55852 -0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00001 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 0.00000 0.00000 0.00001 0.00001 0.50801 D69 0.50609 -0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 -0.00000 -0.00001 2.65605 D73 2.74674 0.00000 -0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 0.00000 -0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11271 0.00000 -0.00000 -0.00002 -0.00002 -0.11273 D76 3.01564 0.00000 -0.00000 -0.00002 -0.00002 3.01562 D77 1.20686 -0.00000 -0.00000 -0.00002 -0.00003 1.20683 D78 -1.94798 -0.00000 -0.00000 -0.00002 -0.00002 -1.94800 D79 -2.73001 -0.00000 -0.00000 -0.00002 -0.00002 -2.73003 D80 0.39834 -0.00000 -0.00000 -0.00002 -0.00002 0.39832 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00001 0.00001 -3.13246 D84 0.00317 -0.00000 -0.00000 0.00001 0.00001 0.00318 D85 -3.06010 -0.00000 0.00000 0.00010 0.00011 -3.06000 D86 0.08281 -0.00000 0.00000 0.00010 0.00011 0.08292 D87 0.08769 0.00000 0.00000 0.00011 0.00011 0.08780 D88 -3.05259 0.00000 0.00000 0.00011 0.00011 -3.05247 D89 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13544 D90 0.01179 -0.00000 0.00000 0.00001 0.00001 0.01180 D91 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D92 -3.13112 -0.00000 0.00000 0.00001 0.00001 -3.13111 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00001 -0.00395 D95 -0.00376 0.00000 -0.00000 -0.00001 -0.00001 -0.00377 D96 3.13894 -0.00000 -0.00000 -0.00001 -0.00001 3.13894 D97 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 -0.00001 -0.00001 3.13356 D100 -0.00532 0.00000 -0.00000 -0.00001 -0.00001 -0.00533 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00001 -0.00001 3.13787 D104 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.111278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646896 5.300950 7.296867 2 9 0 -1.111839 7.920924 3.842864 3 9 0 3.888557 9.620317 3.883634 4 8 0 3.115278 5.624539 4.903753 5 1 0 3.257216 5.387640 3.965617 6 7 0 5.256057 7.457423 0.950134 7 7 0 4.349320 6.053430 2.457865 8 7 0 4.951170 7.088679 3.082012 9 7 0 2.054260 7.542679 8.479326 10 7 0 -0.390995 9.413481 15.446522 11 6 0 4.555409 6.320502 1.180832 12 6 0 5.483295 7.914942 2.169713 13 6 0 4.939541 7.173723 4.534419 14 6 0 3.539832 6.927040 5.063273 15 6 0 2.419481 8.005377 4.927422 16 6 0 1.063618 7.509146 4.595351 17 6 0 0.117131 8.359848 4.155075 18 6 0 0.345528 9.791186 4.256633 19 6 0 1.633135 10.179881 4.202756 20 6 0 2.658704 9.344428 4.365311 21 6 0 3.075534 7.577842 6.296610 22 6 0 2.296267 6.917816 7.364827 23 6 0 1.009108 5.522565 8.872318 24 6 0 1.323787 6.765009 9.351209 25 6 0 0.953306 7.318349 10.667589 26 6 0 0.295932 6.536036 11.626667 27 6 0 -0.053034 7.070010 12.856736 28 6 0 0.257734 8.404728 13.144191 29 6 0 0.917467 9.195947 12.197634 30 6 0 1.260764 8.651247 10.969296 31 6 0 -0.101644 8.963449 14.419494 32 1 0 4.187280 5.673301 0.398032 33 1 0 6.011113 8.818741 2.437589 34 1 0 0.834574 6.458341 4.722728 35 1 0 -0.485975 10.427112 4.555332 36 1 0 3.702736 8.371889 6.689569 37 1 0 0.445150 4.733829 9.348244 38 1 0 0.056681 5.498971 11.418461 39 1 0 -0.561278 6.461129 13.595757 40 1 0 1.155856 10.228458 12.427068 41 1 0 1.771177 9.254599 10.228257 42 1 0 5.326027 8.148685 4.820267 43 1 0 5.584847 6.391813 4.943743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138581 0.000000 3 F 5.944084 5.281435 0.000000 4 O 2.826279 4.926194 4.195812 0.000000 5 H 3.701064 5.051855 4.280287 0.977940 0.000000 6 N 7.612979 7.009481 3.892762 4.855255 4.168033 7 N 5.593323 5.935487 3.868825 2.772936 1.977190 8 N 5.646167 6.166976 2.860233 2.972026 2.558079 9 N 2.567004 5.627080 5.366713 4.194013 5.144402 10 N 9.353224 11.721443 12.331168 11.738825 12.701497 11 C 6.848710 6.462621 4.317246 4.051972 3.211006 12 C 6.916547 6.804062 2.896381 4.281170 3.816798 13 C 4.688274 6.136429 2.741151 2.421634 2.518699 14 C 3.349077 4.910727 2.960895 1.379202 1.911667 15 C 3.677647 3.695080 2.419856 2.480541 2.911944 16 C 3.537588 2.338464 3.597758 2.802885 3.115962 17 C 4.644125 1.341826 3.985739 4.126902 4.327823 18 C 5.576630 2.406866 3.566704 5.044921 5.287139 19 C 5.777342 3.573135 2.345608 4.841414 5.065515 20 C 5.095831 4.064026 1.349320 3.786285 4.021709 21 C 2.868058 4.865456 3.264224 2.399379 3.203673 22 C 1.743720 5.002562 4.685893 2.898315 3.849610 23 C 1.714040 5.962042 7.068929 4.493981 5.398881 24 C 2.543264 6.132722 6.680210 4.928487 5.885568 25 C 3.989077 7.155752 7.741886 6.384742 7.345208 26 C 4.700820 8.030400 9.076029 7.346912 8.293354 27 C 6.077127 9.115646 10.127031 8.682023 9.635358 28 C 6.764201 9.414058 10.020900 9.154225 10.116617 29 C 6.302427 8.691717 8.839121 8.413444 9.367163 30 C 4.986013 7.546433 7.619120 7.027873 7.980506 31 C 8.197751 10.675788 11.285279 10.585190 11.547810 32 H 7.361122 6.708154 5.274238 4.631748 3.697875 33 H 7.418479 7.315553 2.690505 4.966966 4.657388 34 H 2.936939 2.588790 4.475374 2.435079 2.754780 35 H 6.192148 2.679607 4.498736 6.012914 6.305198 36 H 3.745125 5.611348 3.076747 3.328991 4.064991 37 H 2.444170 6.549122 8.099183 5.260842 6.108017 38 H 4.422164 8.038716 9.404381 7.198070 8.111764 39 H 6.774812 9.876894 11.140324 9.474592 10.415032 40 H 7.130247 9.173642 8.990425 9.035246 9.972231 41 H 4.923397 7.131880 6.698603 6.582879 7.508818 42 H 5.270593 6.515620 2.260377 3.356440 3.554402 43 H 4.715362 6.956703 3.797956 2.586325 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613861 6.142410 0.000000 10 N 15.679944 14.229046 13.668377 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412442 12 C 1.322247 2.198672 1.340954 7.190833 14.595429 13 C 3.609401 2.432180 1.454941 4.901354 12.349296 14 C 4.488279 2.864720 2.437908 3.775626 11.377418 15 C 4.915815 3.692301 3.264249 3.600486 10.978752 16 C 5.555793 4.181362 4.192856 4.008461 11.112619 17 C 6.123282 5.109942 5.112266 4.808262 11.351877 18 C 6.363386 5.765131 5.467652 5.080029 11.220461 19 C 5.578252 5.239266 4.671290 5.041947 11.450185 20 C 4.687267 4.162596 3.462753 4.531751 11.493418 21 C 5.775291 4.322306 3.753788 2.410080 9.955264 22 C 7.085184 5.388921 5.041845 1.300434 8.874881 23 C 9.194632 7.251486 7.177757 2.308169 7.766574 24 C 9.301627 7.561640 7.250207 1.377876 6.863506 25 C 10.628356 8.973991 8.577683 2.459862 5.388406 26 C 11.808479 10.036424 9.746167 3.743101 4.831444 27 C 13.042382 11.338019 10.981240 4.881170 3.508998 28 C 13.212708 11.681920 11.180687 5.072632 2.595989 29 C 12.179988 10.794264 10.188518 4.225092 3.509226 30 C 10.852244 9.419782 8.847031 2.838751 4.832687 31 C 14.573838 13.090450 12.553254 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168074 33 H 2.153095 3.226285 2.128820 7.334004 14.511136 34 H 5.897469 4.200833 4.476118 4.095785 11.190828 35 H 7.401854 6.848981 6.548156 5.492766 10.938670 36 H 6.015827 4.868331 4.027367 2.570660 9.722539 37 H 10.054405 8.028775 8.069399 3.351700 7.732222 38 H 11.851368 9.951204 9.796916 4.099461 5.634632 39 H 13.955135 12.179197 11.887798 5.847107 3.488654 40 H 12.498412 11.270052 10.563744 4.858518 3.489132 41 H 10.072627 8.790524 8.116180 2.463649 5.650710 42 H 3.932006 3.305298 2.070183 4.945747 12.132656 43 H 4.146389 2.796537 2.086435 5.127367 12.455904 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516485 0.000000 15 C 4.630111 4.123117 2.682686 1.560915 0.000000 16 C 5.026373 5.057859 3.890887 2.586394 1.481513 17 C 5.718686 5.738931 4.980606 3.820033 2.454177 18 C 6.263330 5.854245 5.294642 4.365499 2.817863 19 C 5.706709 4.907845 4.480994 3.867423 2.423210 20 C 4.783569 3.852583 3.153217 2.665953 1.471819 21 C 5.471939 4.789804 2.596758 1.469774 1.577297 22 C 6.610772 6.175809 3.881185 2.616045 2.671875 23 C 8.507169 8.406350 6.082104 4.783925 4.869878 24 C 8.797502 8.378409 6.036737 4.829442 4.723236 25 C 10.196539 9.648348 7.316199 6.184788 5.964159 26 C 11.282955 10.874010 8.501161 7.331706 7.179715 27 C 12.574826 12.065542 9.705541 8.582959 8.358365 28 C 12.881614 12.164931 9.877391 8.846297 8.505758 29 C 11.952939 11.092653 8.887707 7.932455 7.518610 30 C 10.587781 9.787981 7.558050 6.561109 6.185792 31 C 14.280599 13.503631 11.239723 10.244325 9.867797 32 H 1.080353 3.137430 4.463952 4.873964 5.392501 33 H 3.152731 1.080371 2.872464 4.071853 4.445295 34 H 5.138934 5.500016 4.171089 2.766599 2.224219 35 H 7.325780 6.901766 6.326232 5.358697 3.800648 36 H 5.939818 4.879374 2.758616 2.181506 2.210484 37 H 9.280000 9.329185 7.023215 5.722605 5.843345 38 H 11.212606 10.992015 8.604484 7.386483 7.348366 39 H 13.428725 13.007879 10.624248 9.478368 9.295680 40 H 12.381717 11.370682 9.270468 8.414759 7.923606 41 H 9.910438 8.972995 6.840202 5.934875 5.484497 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901837 3.166303 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635679 3.734950 4.063660 3.638041 2.650375 22 C 3.088541 4.138913 4.660741 4.591242 3.875164 23 C 4.716134 5.576575 6.321868 6.624561 6.135219 24 C 4.820748 5.567706 6.005785 6.185759 5.770146 25 C 6.076236 6.648064 6.898165 7.102436 6.836087 26 C 7.139726 7.693046 8.057038 8.377361 8.136157 27 C 8.348067 8.798383 9.029143 9.349108 9.199500 28 C 8.633318 8.990328 8.995480 9.219119 9.149668 29 C 7.788540 8.125414 7.983792 8.086926 8.024913 30 C 6.478459 6.915665 6.870005 6.947046 6.785820 31 C 9.999331 10.284479 10.206315 10.434122 10.433181 32 H 5.544824 6.156218 6.826773 6.427196 5.617207 33 H 5.554159 6.156247 6.029380 4.912760 3.902705 34 H 1.082994 2.110138 3.400627 3.841605 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477789 4.390942 4.382286 3.706254 2.727271 37 H 5.538490 6.342288 7.177137 7.585963 7.140523 38 H 7.183979 7.806731 8.354540 8.744285 8.444228 39 H 9.205756 9.653593 9.956447 10.337942 10.192293 40 H 8.290896 8.543800 8.222156 8.238292 8.248150 41 H 5.939434 6.357672 6.162849 6.097693 5.930422 42 H 4.315985 5.255442 5.274549 4.259639 2.958276 43 H 4.670259 5.864391 6.283178 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475227 0.000000 26 C 6.100906 4.723386 3.020295 2.507314 1.401422 27 C 7.285677 5.975236 4.404352 3.778541 2.422139 28 C 7.450712 6.306153 5.207718 4.267535 2.792418 29 C 6.488267 5.517879 4.955790 3.765194 2.422333 30 C 5.126362 4.131494 3.774824 2.485975 1.400776 31 C 8.831513 7.726767 6.621527 5.705480 4.230374 32 H 6.297339 7.325366 9.051907 9.463129 10.891675 33 H 5.004948 6.456878 8.791506 8.601569 9.775761 34 H 2.958426 3.054235 4.257374 4.664356 6.007918 35 H 4.882083 5.286709 6.702703 6.299736 7.006827 36 H 1.085501 2.132711 4.487613 3.914817 4.949137 37 H 4.931511 3.482869 1.080120 2.213075 2.945952 38 H 6.298296 4.843637 2.718551 2.735313 2.162841 39 H 8.231100 6.870125 5.065362 4.654245 3.406312 40 H 6.949349 6.155255 5.899424 4.635146 3.406688 41 H 4.468861 3.733029 4.043191 2.677205 2.147322 42 H 2.751394 4.143582 6.476991 6.201768 7.348560 43 H 3.087648 4.117413 6.093167 6.141797 7.421055 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915081 13.234438 13.614940 12.740931 11.365927 33 H 11.059530 12.181567 12.161583 11.015716 9.766469 34 H 6.925355 8.205124 8.662690 7.960878 6.634010 35 H 8.108985 8.964981 8.855035 7.867032 6.880679 36 H 6.273086 7.337209 7.316506 6.227003 4.935315 37 H 2.908853 4.244459 5.283922 5.315317 4.317313 38 H 1.084479 2.132800 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615659 9.730502 9.748890 8.657812 7.388470 43 H 8.523785 9.739667 9.983853 9.070091 7.753066 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451870 4.168926 0.000000 34 H 10.058794 5.528103 6.131060 0.000000 35 H 9.979565 7.856282 7.020246 4.186050 0.000000 36 H 8.635681 6.862988 4.858768 3.969443 5.130712 37 H 6.626178 9.746407 9.768501 4.951868 7.500165 38 H 4.586271 11.770391 11.275292 6.808696 8.466616 39 H 2.674212 14.048112 13.162803 8.982152 9.872385 40 H 2.674194 13.215018 11.196005 8.583347 8.043588 41 H 4.599858 10.737624 8.880403 6.245569 6.217042 42 H 11.057514 5.194269 2.568165 4.799992 6.248263 43 H 11.346337 4.809672 3.514611 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626447 2.241014 0.000000 39 H 8.338360 4.694447 2.459317 0.000000 40 H 6.546169 6.338391 4.959185 4.301994 0.000000 41 H 4.127034 4.792716 4.296606 4.958213 2.482295 42 H 2.485797 7.482431 8.850037 10.701282 8.920718 43 H 3.242061 6.968862 8.560360 10.613059 9.504523 41 42 43 41 H 0.000000 42 H 6.565544 0.000000 43 H 7.117986 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4044436424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000112 0.000075 -0.000050 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2757 1237. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000153 -0.000000984 2 9 0.000000108 0.000001394 -0.000000064 3 9 0.000000174 0.000001281 0.000001032 4 8 0.000000144 0.000000854 -0.000000885 5 1 0.000000103 0.000001272 -0.000000812 6 7 0.000000476 0.000002604 0.000000050 7 7 0.000000229 0.000001920 -0.000000456 8 7 0.000000227 0.000001548 -0.000000309 9 7 -0.000000105 -0.000000688 -0.000000040 10 7 -0.000000510 -0.000003649 0.000000634 11 6 0.000000382 0.000002447 -0.000000277 12 6 0.000000260 0.000001989 0.000000536 13 6 0.000000120 0.000000989 0.000000018 14 6 0.000000182 0.000000537 -0.000000130 15 6 -0.000000112 0.000001202 0.000000191 16 6 0.000000234 0.000001041 -0.000000152 17 6 0.000000413 0.000001401 0.000000199 18 6 0.000000046 0.000000928 0.000000899 19 6 0.000000444 0.000001617 0.000001017 20 6 0.000000264 0.000000778 0.000000817 21 6 0.000000103 0.000000200 0.000000091 22 6 -0.000000085 -0.000000248 -0.000000308 23 6 -0.000000164 -0.000000858 -0.000000999 24 6 -0.000000207 -0.000001020 -0.000000439 25 6 -0.000000236 -0.000001543 -0.000000192 26 6 -0.000000348 -0.000002027 -0.000000628 27 6 -0.000000440 -0.000002519 -0.000000298 28 6 -0.000000364 -0.000002728 0.000000145 29 6 -0.000000323 -0.000002255 0.000000727 30 6 -0.000000238 -0.000001900 0.000000336 31 6 -0.000000491 -0.000003287 0.000000489 32 1 0.000000357 0.000002825 -0.000000717 33 1 0.000000334 0.000001822 0.000000785 34 1 0.000000105 0.000001048 -0.000000593 35 1 0.000000255 0.000001148 0.000001059 36 1 0.000000042 0.000000061 0.000000430 37 1 -0.000000233 -0.000001021 -0.000001392 38 1 -0.000000398 -0.000001917 -0.000001053 39 1 -0.000000500 -0.000002851 -0.000000704 40 1 -0.000000272 -0.000002416 0.000001102 41 1 -0.000000157 -0.000001444 0.000000720 42 1 0.000000168 0.000000841 0.000000456 43 1 0.000000089 0.000000776 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000046 Search for a local minimum. Step number 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 52 DE= -1.04D-10 DEPred=-4.11D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00158 0.00251 0.00389 0.00806 Eigenvalues --- 0.01209 0.01471 0.01542 0.01709 0.01795 Eigenvalues --- 0.01810 0.01872 0.01933 0.02000 0.02077 Eigenvalues --- 0.02099 0.02138 0.02147 0.02170 0.02181 Eigenvalues --- 0.02192 0.02205 0.02217 0.02240 0.02370 Eigenvalues --- 0.02442 0.02500 0.02525 0.02576 0.02692 Eigenvalues --- 0.03181 0.03380 0.04375 0.05149 0.05775 Eigenvalues --- 0.05890 0.05973 0.06656 0.06731 0.07297 Eigenvalues --- 0.07969 0.08449 0.09166 0.10026 0.12475 Eigenvalues --- 0.12910 0.14621 0.15737 0.15861 0.15960 Eigenvalues --- 0.15983 0.16001 0.16005 0.16028 0.16101 Eigenvalues --- 0.16404 0.16935 0.18078 0.19421 0.21142 Eigenvalues --- 0.22010 0.22437 0.22789 0.22811 0.23772 Eigenvalues --- 0.23939 0.24120 0.24572 0.24743 0.25030 Eigenvalues --- 0.25197 0.25966 0.26390 0.27516 0.28185 Eigenvalues --- 0.29452 0.29903 0.30583 0.31973 0.32485 Eigenvalues --- 0.33128 0.33522 0.34324 0.34632 0.34988 Eigenvalues --- 0.35034 0.35243 0.35295 0.35363 0.35431 Eigenvalues --- 0.35458 0.35492 0.35571 0.35675 0.35938 Eigenvalues --- 0.36076 0.36150 0.38034 0.40196 0.41951 Eigenvalues --- 0.42511 0.43402 0.45745 0.45833 0.46460 Eigenvalues --- 0.46639 0.47717 0.48170 0.49217 0.50128 Eigenvalues --- 0.50714 0.51006 0.52024 0.52134 0.53742 Eigenvalues --- 0.55037 0.56531 0.56885 0.58833 0.62534 Eigenvalues --- 0.65699 0.67520 1.29884 Eigenvalue 1 is 6.79D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50313 0.49971 0.47897 0.47555 0.06342 D92 D90 D24 D25 D23 1 0.06211 0.05871 -0.05618 -0.05424 -0.05122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.35434503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21430 0.78570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00001 -0.00001 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 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3.06654 D55 -2.48426 0.00000 -0.00002 0.00002 0.00000 -2.48425 D56 0.52014 0.00000 -0.00001 0.00001 0.00000 0.52014 D57 1.22942 -0.00000 -0.00002 0.00003 0.00000 1.22943 D58 -2.04937 -0.00000 -0.00002 0.00002 0.00000 -2.04936 D59 -0.20650 -0.00000 -0.00001 0.00001 0.00000 -0.20649 D60 -2.55851 -0.00000 -0.00001 0.00001 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00001 0.00001 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00001 0.00001 0.00000 0.50801 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 0.00000 -0.00001 -0.00000 2.65605 D73 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0.00484 0.00000 -0.00001 0.00000 -0.00001 0.00484 D92 -3.13111 -0.00000 -0.00001 -0.00000 -0.00001 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00001 0.00000 0.00001 3.13357 D100 -0.00533 0.00000 0.00001 0.00000 0.00001 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.308739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646935 5.300939 7.296878 2 9 0 -1.111849 7.920883 3.842892 3 9 0 3.888530 9.620324 3.883623 4 8 0 3.115301 5.624541 4.903757 5 1 0 3.257239 5.387640 3.965621 6 7 0 5.256039 7.457433 0.950123 7 7 0 4.349338 6.053429 2.457865 8 7 0 4.951168 7.088694 3.082005 9 7 0 2.054266 7.542681 8.479325 10 7 0 -0.391005 9.413491 15.446513 11 6 0 4.555416 6.320499 1.180830 12 6 0 5.483273 7.914963 2.169700 13 6 0 4.939545 7.173744 4.534412 14 6 0 3.539841 6.927046 5.063272 15 6 0 2.419478 8.005371 4.927423 16 6 0 1.063618 7.509126 4.595363 17 6 0 0.117118 8.359819 4.155093 18 6 0 0.345503 9.791159 4.256649 19 6 0 1.633106 10.179867 4.202762 20 6 0 2.658684 9.344424 4.365310 21 6 0 3.075541 7.577846 6.296609 22 6 0 2.296284 6.917815 7.364830 23 6 0 1.009141 5.522555 8.872327 24 6 0 1.323799 6.765007 9.351211 25 6 0 0.953309 7.318350 10.667587 26 6 0 0.295844 6.536068 11.626628 27 6 0 -0.053125 7.070044 12.856694 28 6 0 0.257730 8.404735 13.144185 29 6 0 0.917550 9.195924 12.197664 30 6 0 1.260850 8.651221 10.969328 31 6 0 -0.101652 8.963458 14.419486 32 1 0 4.187297 5.673287 0.398035 33 1 0 6.011073 8.818774 2.437568 34 1 0 0.834586 6.458319 4.722742 35 1 0 -0.486004 10.427077 4.555355 36 1 0 3.702736 8.371901 6.689565 37 1 0 0.445200 4.733810 9.348258 38 1 0 0.056517 5.499027 11.418392 39 1 0 -0.561440 6.461187 13.595687 40 1 0 1.156006 10.228413 12.427125 41 1 0 1.771330 9.254551 10.228317 42 1 0 5.326020 8.148712 4.820253 43 1 0 5.584863 6.391844 4.943736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138581 0.000000 3 F 5.944085 5.281435 0.000000 4 O 2.826278 4.926197 4.195812 0.000000 5 H 3.701063 5.051862 4.280288 0.977940 0.000000 6 N 7.612976 7.009487 3.892763 4.855253 4.168031 7 N 5.593324 5.935507 3.868833 2.772937 1.977191 8 N 5.646165 6.166982 2.860235 2.972025 2.558077 9 N 2.567004 5.627063 5.366713 4.194013 5.144402 10 N 9.353226 11.721413 12.331165 11.738826 12.701497 11 C 6.848709 6.462638 4.317253 4.051972 3.211005 12 C 6.916543 6.804061 2.896376 4.281168 3.816795 13 C 4.688273 6.136431 2.741151 2.421634 2.518699 14 C 3.349077 4.910729 2.960895 1.379203 1.911667 15 C 3.677648 3.695080 2.419856 2.480541 2.911945 16 C 3.537589 2.338464 3.597758 2.802886 3.115967 17 C 4.644125 1.341825 3.985739 4.126905 4.327829 18 C 5.576630 2.406866 3.566704 5.044922 5.287143 19 C 5.777343 3.573135 2.345608 4.841414 5.065519 20 C 5.095832 4.064026 1.349320 3.786285 4.021710 21 C 2.868058 4.865454 3.264226 2.399379 3.203673 22 C 1.743720 5.002556 4.685894 2.898315 3.849609 23 C 1.714040 5.962029 7.068929 4.493980 5.398880 24 C 2.543265 6.132700 6.680209 4.928487 5.885567 25 C 3.989078 7.155724 7.741884 6.384742 7.345208 26 C 4.700821 8.030308 9.076020 7.346918 8.293357 27 C 6.077129 9.115561 10.127022 8.682028 9.635360 28 C 6.764203 9.414028 10.020897 9.154225 10.116617 29 C 6.302429 8.691744 8.839124 8.413440 9.367161 30 C 4.986015 7.546469 7.619126 7.027869 7.980504 31 C 8.197753 10.675758 11.285275 10.585190 11.547810 32 H 7.361123 6.708180 5.274248 4.631748 3.697875 33 H 7.418474 7.315543 2.690492 4.966962 4.657385 34 H 2.936940 2.588790 4.475374 2.435080 2.754784 35 H 6.192146 2.679608 4.498736 6.012914 6.305203 36 H 3.745125 5.611345 3.076749 3.328991 4.064991 37 H 2.444169 6.549114 8.099184 5.260839 6.108014 38 H 4.422165 8.038574 9.404370 7.198082 8.111771 39 H 6.774812 9.876774 11.140312 9.474600 10.415036 40 H 7.130249 9.173708 8.990433 9.035239 9.972227 41 H 4.923399 7.131974 6.698617 6.582870 7.508814 42 H 5.270593 6.515620 2.260375 3.356440 3.554401 43 H 4.715361 6.956707 3.797956 2.586327 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613865 6.142411 0.000000 10 N 15.679942 14.229049 13.668378 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811371 15.412443 12 C 1.322247 2.198672 1.340954 7.190832 14.595427 13 C 3.609401 2.432180 1.454941 4.901357 12.349299 14 C 4.488279 2.864723 2.437908 3.775627 11.377418 15 C 4.915815 3.692311 3.264249 3.600482 10.978746 16 C 5.555794 4.181376 4.192859 4.008451 11.112605 17 C 6.123287 5.109961 5.112271 4.808247 11.351854 18 C 6.363392 5.765149 5.467656 5.080012 11.220434 19 C 5.578257 5.239282 4.671294 5.041936 11.450166 20 C 4.687269 4.162608 3.462755 4.531746 11.493409 21 C 5.775291 4.322310 3.753789 2.410081 9.955263 22 C 7.085183 5.388924 5.041846 1.300434 8.874881 23 C 9.194629 7.251487 7.177757 2.308169 7.766577 24 C 9.301626 7.561643 7.250209 1.377876 6.863507 25 C 10.628355 8.973994 8.577685 2.459861 5.388407 26 C 11.808480 10.036432 9.746180 3.743104 4.831444 27 C 13.042383 11.338026 10.981250 4.881172 3.508998 28 C 13.212707 11.681923 11.180689 5.072632 2.595989 29 C 12.179985 10.794264 10.188510 4.225089 3.509226 30 C 10.852241 9.419782 8.847023 2.838747 4.832687 31 C 14.573837 13.090453 12.553255 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564562 16.168076 33 H 2.153095 3.226285 2.128820 7.334001 14.511131 34 H 5.897469 4.200844 4.476119 4.095776 11.190817 35 H 7.401861 6.849000 6.548161 5.492745 10.938633 36 H 6.015829 4.868336 4.027368 2.570662 9.722539 37 H 10.054401 8.028773 8.069396 3.351700 7.732229 38 H 11.851374 9.951217 9.796939 4.099468 5.634631 39 H 13.955137 12.179207 11.887814 5.847110 3.488654 40 H 12.498407 11.270049 10.563729 4.858513 3.489132 41 H 10.072622 8.790520 8.116162 2.463640 5.650710 42 H 3.932006 3.305298 2.070183 4.945751 12.132660 43 H 4.146390 2.796533 2.086435 5.127371 12.455909 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622937 1.516485 0.000000 15 C 4.630118 4.123112 2.682686 1.560914 0.000000 16 C 5.026383 5.057855 3.890888 2.586394 1.481513 17 C 5.718702 5.738929 4.980608 3.820033 2.454177 18 C 6.263347 5.854242 5.294643 4.365499 2.817863 19 C 5.706723 4.907843 4.480994 3.867423 2.423210 20 C 4.783579 3.852579 3.153216 2.665952 1.471819 21 C 5.471942 4.789802 2.596758 1.469774 1.577298 22 C 6.610773 6.175807 3.881186 2.616045 2.671874 23 C 8.507168 8.406348 6.082105 4.783924 4.869876 24 C 8.797503 8.378408 6.036741 4.829443 4.723231 25 C 10.196540 9.648348 7.316203 6.184788 5.964154 26 C 11.282957 10.874018 8.501184 7.331713 7.179695 27 C 12.574827 12.065548 9.705560 8.582965 8.358346 28 C 12.881615 12.164929 9.877395 8.846297 8.505752 29 C 11.952940 11.092645 8.887694 7.932450 7.518617 30 C 10.587782 9.787972 7.558035 6.561103 6.185803 31 C 14.280600 13.503629 11.239726 10.244325 9.867790 32 H 1.080353 3.137429 4.463951 4.873967 5.392510 33 H 3.152730 1.080371 2.872464 4.071848 4.445285 34 H 5.138941 5.500012 4.171090 2.766599 2.224219 35 H 7.325799 6.901764 6.326231 5.358696 3.800647 36 H 5.939821 4.879374 2.758616 2.181506 2.210484 37 H 9.279997 9.329181 7.023214 5.722604 5.843344 38 H 11.212609 10.992031 8.604524 7.386497 7.348335 39 H 13.428726 13.007890 10.624278 9.478377 9.295653 40 H 12.381718 11.370667 9.270442 8.414750 7.923623 41 H 9.910440 8.972978 6.840169 5.934863 5.484526 42 H 4.145069 2.665483 1.087028 2.177604 2.912047 43 H 3.901834 3.166305 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734948 4.063657 3.638040 2.650375 22 C 3.088538 4.138907 4.660734 4.591238 3.875163 23 C 4.716127 5.576564 6.321857 6.624555 6.135216 24 C 4.820737 5.567688 6.005766 6.185747 5.770141 25 C 6.076222 6.648041 6.898140 7.102420 6.836079 26 C 7.139678 7.692973 8.056964 8.377310 8.136130 27 C 8.348024 8.798316 9.029073 9.349060 9.199474 28 C 8.633304 8.990304 8.995453 9.219100 9.149658 29 C 7.788557 8.125436 7.983813 8.086942 8.024922 30 C 6.478481 6.915695 6.870035 6.947068 6.785833 31 C 9.999317 10.284455 10.206287 10.434103 10.433171 32 H 5.544839 6.156241 6.826797 6.427216 5.617221 33 H 5.554149 6.156235 6.029368 4.912746 3.902692 34 H 1.082994 2.110139 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331264 36 H 3.477788 4.390939 4.382281 3.706251 2.727271 37 H 5.538487 6.342282 7.177131 7.585960 7.140521 38 H 7.183905 7.806620 8.354429 8.744211 8.444189 39 H 9.205695 9.653499 9.956349 10.337874 10.192257 40 H 8.290932 8.543854 8.222213 8.238333 8.248172 41 H 5.939490 6.357752 6.162934 6.097757 5.930458 42 H 4.315984 5.255441 5.274546 4.259636 2.958273 43 H 4.670261 5.864394 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723389 3.020294 2.507314 1.401422 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450711 6.306154 5.207720 4.267536 2.792418 29 C 6.488262 5.517877 4.955794 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400777 31 C 8.831512 7.726767 6.621530 5.705481 4.230375 32 H 6.297343 7.325368 9.051907 9.463131 10.891676 33 H 5.004943 6.456874 8.791502 8.601567 9.775759 34 H 2.958425 3.054231 4.257367 4.664345 6.007905 35 H 4.882078 5.286700 6.702689 6.299713 7.006795 36 H 1.085501 2.132711 4.487614 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718547 2.735315 2.162842 39 H 8.231105 6.870128 5.065361 4.654246 3.406312 40 H 6.949341 6.155252 5.899429 4.635147 3.406689 41 H 4.468851 3.733024 4.043196 2.677205 2.147321 42 H 2.751394 4.143583 6.476993 6.201773 7.348565 43 H 3.087647 4.117414 6.093170 6.141804 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915079 13.234437 13.614942 12.740937 11.365933 33 H 11.059539 12.181574 12.161580 11.015702 9.766454 34 H 6.925310 8.205085 8.662678 7.960894 6.634030 35 H 8.108892 8.964892 8.854999 7.867057 6.880713 36 H 6.273100 7.337221 7.316506 6.226992 4.935302 37 H 2.908850 4.244460 5.283928 5.315326 4.317321 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874801 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615685 9.730525 9.748895 8.657797 7.388454 43 H 8.523824 9.739701 9.983859 9.070069 7.753041 31 32 33 34 35 31 C 0.000000 32 H 15.027356 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058783 5.528114 6.131051 0.000000 35 H 9.979529 7.856309 7.020233 4.186050 0.000000 36 H 8.635681 6.862993 4.858764 3.969443 5.130706 37 H 6.626185 9.746405 9.768496 4.951863 7.500157 38 H 4.586270 11.770386 11.275312 6.808624 8.466480 39 H 2.674212 14.048107 13.162817 8.982096 9.872262 40 H 2.674195 13.215026 11.195982 8.583381 8.043657 41 H 4.599858 10.737635 8.880377 6.245619 6.217144 42 H 11.057518 5.194269 2.568165 4.799991 6.248259 43 H 11.346343 4.809668 3.514616 4.755880 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626472 2.241001 0.000000 39 H 8.338378 4.694444 2.459316 0.000000 40 H 6.546149 6.338401 4.959185 4.301993 0.000000 41 H 4.127005 4.792726 4.296606 4.958213 2.482295 42 H 2.485798 7.482432 8.850081 10.701316 8.920688 43 H 3.242059 6.968861 8.560427 10.613110 9.504481 41 42 43 41 H 0.000000 42 H 6.565505 0.000000 43 H 7.117930 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4046655452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000073 -0.000053 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3090. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3090. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2108 1810. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000090 -0.000000969 2 9 0.000000099 0.000001388 -0.000000066 3 9 0.000000180 0.000001286 0.000000979 4 8 0.000000141 0.000000966 -0.000000981 5 1 0.000000137 0.000001193 -0.000000802 6 7 0.000000409 0.000002475 0.000000124 7 7 0.000000191 0.000001967 -0.000000468 8 7 0.000000311 0.000001501 -0.000000137 9 7 -0.000000063 -0.000000669 -0.000000027 10 7 -0.000000516 -0.000003654 0.000000639 11 6 0.000000401 0.000002425 -0.000000482 12 6 0.000000298 0.000002101 0.000000552 13 6 0.000000072 0.000001095 0.000000018 14 6 0.000000136 0.000000340 -0.000000083 15 6 -0.000000023 0.000001328 0.000000286 16 6 0.000000225 0.000000976 -0.000000203 17 6 0.000000471 0.000001449 0.000000197 18 6 0.000000115 0.000000992 0.000000849 19 6 0.000000298 0.000001475 0.000001087 20 6 0.000000250 0.000000826 0.000000815 21 6 0.000000163 0.000000273 0.000000043 22 6 -0.000000125 -0.000000285 -0.000000334 23 6 -0.000000244 -0.000000888 -0.000000891 24 6 -0.000000197 -0.000001049 -0.000000502 25 6 -0.000000229 -0.000001589 -0.000000175 26 6 -0.000000409 -0.000002052 -0.000000580 27 6 -0.000000411 -0.000002435 -0.000000304 28 6 -0.000000374 -0.000002674 0.000000241 29 6 -0.000000382 -0.000002317 0.000000758 30 6 -0.000000200 -0.000001821 0.000000395 31 6 -0.000000442 -0.000003354 0.000000322 32 1 0.000000330 0.000002825 -0.000000715 33 1 0.000000345 0.000001837 0.000000796 34 1 0.000000091 0.000001059 -0.000000616 35 1 0.000000261 0.000001120 0.000001053 36 1 0.000000018 0.000000063 0.000000470 37 1 -0.000000237 -0.000001058 -0.000001412 38 1 -0.000000353 -0.000001915 -0.000001060 39 1 -0.000000466 -0.000002855 -0.000000691 40 1 -0.000000307 -0.000002423 0.000001078 41 1 -0.000000179 -0.000001422 0.000000676 42 1 0.000000204 0.000000822 0.000000447 43 1 0.000000055 0.000000768 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000051 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 53 DE= -4.41D-11 DEPred=-3.31D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00163 0.00224 0.00383 0.00811 Eigenvalues --- 0.01086 0.01498 0.01537 0.01699 0.01789 Eigenvalues --- 0.01810 0.01876 0.01933 0.02003 0.02073 Eigenvalues --- 0.02098 0.02136 0.02146 0.02170 0.02183 Eigenvalues --- 0.02191 0.02205 0.02218 0.02241 0.02357 Eigenvalues --- 0.02445 0.02500 0.02527 0.02571 0.02692 Eigenvalues --- 0.03197 0.03325 0.04349 0.05087 0.05776 Eigenvalues --- 0.05841 0.05989 0.06655 0.06762 0.07307 Eigenvalues --- 0.07829 0.08491 0.09097 0.09629 0.12246 Eigenvalues --- 0.12923 0.14326 0.15791 0.15872 0.15960 Eigenvalues --- 0.15981 0.16001 0.16005 0.16021 0.16104 Eigenvalues --- 0.16361 0.16948 0.18049 0.19304 0.21153 Eigenvalues --- 0.22017 0.22437 0.22814 0.22833 0.23787 Eigenvalues --- 0.23959 0.24134 0.24575 0.24733 0.25024 Eigenvalues --- 0.25201 0.25985 0.26497 0.27578 0.28170 Eigenvalues --- 0.29263 0.29854 0.30641 0.31978 0.32559 Eigenvalues --- 0.33139 0.33533 0.34320 0.34640 0.34990 Eigenvalues --- 0.35035 0.35247 0.35294 0.35370 0.35431 Eigenvalues --- 0.35459 0.35497 0.35577 0.35676 0.35938 Eigenvalues --- 0.36081 0.36210 0.38097 0.40165 0.41945 Eigenvalues --- 0.42513 0.43470 0.45780 0.45976 0.46514 Eigenvalues --- 0.46604 0.47516 0.48146 0.49163 0.50137 Eigenvalues --- 0.50682 0.51216 0.51987 0.52178 0.53825 Eigenvalues --- 0.55097 0.56154 0.56863 0.58787 0.62319 Eigenvalues --- 0.65463 0.67560 1.29874 Eigenvalue 1 is 8.84D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50308 0.49917 0.48170 0.47778 0.06231 D83 D90 D4 D99 D76 1 0.06158 0.05841 -0.05009 -0.04868 -0.04689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.41499084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95926 0.04074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 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0.00000 -0.00000 -0.00001 -0.00001 -2.48426 D56 0.52014 0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22943 -0.00000 -0.00000 -0.00002 -0.00002 1.22941 D58 -2.04936 -0.00000 -0.00000 -0.00001 -0.00001 -2.04937 D59 -0.20649 -0.00000 -0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00001 -0.00001 -2.55851 D61 2.32194 -0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 0.00000 -0.00000 -0.00001 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 0.00001 0.00001 2.65605 D73 2.74673 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-0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.774122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646935 5.300933 7.296884 2 9 0 -1.111839 7.920877 3.842866 3 9 0 3.888540 9.620323 3.883645 4 8 0 3.115297 5.624537 4.903758 5 1 0 3.257232 5.387639 3.965621 6 7 0 5.256037 7.457449 0.950128 7 7 0 4.349319 6.053444 2.457861 8 7 0 4.951164 7.088696 3.082007 9 7 0 2.054263 7.542678 8.479328 10 7 0 -0.391001 9.413499 15.446513 11 6 0 4.555399 6.320521 1.180827 12 6 0 5.483278 7.914966 2.169708 13 6 0 4.939544 7.173737 4.534415 14 6 0 3.539840 6.927040 5.063276 15 6 0 2.419478 8.005371 4.927427 16 6 0 1.063621 7.509124 4.595359 17 6 0 0.117126 8.359815 4.155075 18 6 0 0.345509 9.791155 4.256624 19 6 0 1.633112 10.179867 4.202751 20 6 0 2.658687 9.344421 4.365314 21 6 0 3.075540 7.577840 6.296612 22 6 0 2.296281 6.917811 7.364833 23 6 0 1.009143 5.522551 8.872333 24 6 0 1.323799 6.765004 9.351215 25 6 0 0.953309 7.318349 10.667590 26 6 0 0.295851 6.536066 11.626636 27 6 0 -0.053117 7.070044 12.856702 28 6 0 0.257732 8.404737 13.144187 29 6 0 0.917545 9.195927 12.197662 30 6 0 1.260844 8.651222 10.969327 31 6 0 -0.101649 8.963463 14.419488 32 1 0 4.187270 5.673321 0.398028 33 1 0 6.011090 8.818769 2.437583 34 1 0 0.834586 6.458319 4.722743 35 1 0 -0.486004 10.427074 4.555313 36 1 0 3.702736 8.371894 6.689569 37 1 0 0.445203 4.733805 9.348266 38 1 0 0.056530 5.499022 11.418405 39 1 0 -0.561426 6.461187 13.595698 40 1 0 1.155994 10.228419 12.427118 41 1 0 1.771318 9.254553 10.228312 42 1 0 5.326024 8.148700 4.820263 43 1 0 5.584858 6.391830 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138597 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826280 4.926190 4.195813 0.000000 5 H 3.701066 5.051846 4.280291 0.977940 0.000000 6 N 7.612982 7.009461 3.892762 4.855257 4.168037 7 N 5.593327 5.935469 3.868825 2.772938 1.977193 8 N 5.646168 6.166964 2.860232 2.972027 2.558081 9 N 2.567004 5.627078 5.366701 4.194014 5.144402 10 N 9.353226 11.721440 12.331146 11.738827 12.701497 11 C 6.848713 6.462599 4.317246 4.051975 3.211010 12 C 6.916548 6.804048 2.896379 4.281172 3.816801 13 C 4.688273 6.136424 2.741149 2.421634 2.518699 14 C 3.349077 4.910725 2.960894 1.379202 1.911667 15 C 3.677653 3.695079 2.419855 2.480543 2.911945 16 C 3.537598 2.338463 3.597759 2.802883 3.115959 17 C 4.644140 1.341826 3.985740 4.126900 4.327816 18 C 5.576646 2.406865 3.566703 5.044920 5.287133 19 C 5.777356 3.573138 2.345607 4.841417 5.065515 20 C 5.095836 4.064025 1.349320 3.786285 4.021708 21 C 2.868058 4.865458 3.264218 2.399379 3.203672 22 C 1.743720 5.002567 4.685887 2.898316 3.849610 23 C 1.714040 5.962052 7.068924 4.493982 5.398882 24 C 2.543265 6.132722 6.680200 4.928489 5.885569 25 C 3.989078 7.155748 7.741872 6.384744 7.345209 26 C 4.700822 8.030340 9.076010 7.346921 8.293359 27 C 6.077129 9.115593 10.127010 8.682031 9.635363 28 C 6.764203 9.414054 10.020881 9.154227 10.116618 29 C 6.302429 8.691764 8.839107 8.413441 9.367161 30 C 4.986014 7.546487 7.619110 7.027869 7.980504 31 C 8.197753 10.675785 11.285258 10.585192 11.547810 32 H 7.361127 6.708128 5.274239 4.631750 3.697879 33 H 7.418478 7.315542 2.690502 4.966966 4.657391 34 H 2.936947 2.588789 4.475377 2.435078 2.754778 35 H 6.192169 2.679603 4.498735 6.012915 6.305193 36 H 3.745124 5.611352 3.076736 3.328991 4.064990 37 H 2.444169 6.549139 8.099180 5.260842 6.108017 38 H 4.422167 8.038609 9.404362 7.198085 8.111774 39 H 6.774814 9.876810 11.140301 9.474603 10.415039 40 H 7.130248 9.173723 8.990413 9.035239 9.972226 41 H 4.923398 7.131984 6.698598 6.582870 7.508812 42 H 5.270590 6.515619 2.260373 3.356439 3.554402 43 H 4.715360 6.956698 3.797953 2.586323 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613861 6.142410 0.000000 10 N 15.679935 14.229044 13.668374 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190830 14.595421 13 C 3.609401 2.432180 1.454941 4.901357 12.349297 14 C 4.488280 2.864719 2.437908 3.775626 11.377416 15 C 4.915811 3.692298 3.264246 3.600481 10.978743 16 C 5.555784 4.181353 4.192849 4.008455 11.112611 17 C 6.123263 5.109925 5.112254 4.808261 11.351873 18 C 6.363363 5.765113 5.467638 5.080031 11.220459 19 C 5.578234 5.239254 4.671281 5.041949 11.450177 20 C 4.687258 4.162588 3.462748 4.531746 11.493405 21 C 5.775289 4.322304 3.753787 2.410080 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194633 7.251489 7.177759 2.308169 7.766577 24 C 9.301626 7.561642 7.250208 1.377876 6.863507 25 C 10.628353 8.973992 8.577684 2.459861 5.388407 26 C 11.808480 10.036432 9.746179 3.743104 4.831444 27 C 13.042381 11.338025 10.981249 4.881172 3.508998 28 C 13.212702 11.681920 11.180686 5.072631 2.595989 29 C 12.179977 10.794258 10.188507 4.225089 3.509225 30 C 10.852235 9.419776 8.847020 2.838746 4.832686 31 C 14.573830 13.090449 12.553252 6.477043 1.158032 32 H 2.151788 2.100872 3.128989 8.564556 16.168068 33 H 2.153095 3.226285 2.128820 7.334001 14.511125 34 H 5.897467 4.200829 4.476115 4.095776 11.190818 35 H 7.401828 6.848963 6.548144 5.492776 10.938675 36 H 6.015824 4.868330 4.027365 2.570661 9.722536 37 H 10.054406 8.028777 8.069399 3.351700 7.732231 38 H 11.851377 9.951220 9.796940 4.099468 5.634631 39 H 13.955137 12.179207 11.887813 5.847110 3.488654 40 H 12.498397 11.270042 10.563724 4.858513 3.489131 41 H 10.072614 8.790512 8.116159 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945749 12.132654 43 H 4.146389 2.796537 2.086435 5.127376 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630106 4.123113 2.682687 1.560917 0.000000 16 C 5.026362 5.057851 3.890884 2.586393 1.481512 17 C 5.718665 5.738916 4.980602 3.820031 2.454176 18 C 6.263306 5.854227 5.294639 4.365500 2.817862 19 C 5.706692 4.907832 4.480994 3.867427 2.423213 20 C 4.783559 3.852576 3.153216 2.665954 1.471818 21 C 5.471937 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671875 23 C 8.507171 8.406350 6.082105 4.783925 4.869880 24 C 8.797502 8.378408 6.036741 4.829442 4.723233 25 C 10.196538 9.648346 7.316203 6.184788 5.964154 26 C 11.282957 10.874017 8.501182 7.331713 7.179697 27 C 12.574826 12.065546 9.705559 8.582964 8.358347 28 C 12.881610 12.164925 9.877394 8.846296 8.505751 29 C 11.952932 11.092639 8.887693 7.932449 7.518614 30 C 10.587775 9.787968 7.558035 6.561102 6.185799 31 C 14.280594 13.503624 11.239725 10.244323 9.867788 32 H 1.080353 3.137429 4.463951 4.873963 5.392495 33 H 3.152730 1.080371 2.872463 4.071852 4.445292 34 H 5.138931 5.500014 4.171088 2.766597 2.224218 35 H 7.325754 6.901748 6.326232 5.358701 3.800649 36 H 5.939815 4.879370 2.758616 2.181506 2.210483 37 H 9.280002 9.329184 7.023213 5.722604 5.843348 38 H 11.212612 10.992032 8.604523 7.386497 7.348340 39 H 13.428727 13.007889 10.624276 9.478376 9.295656 40 H 12.381708 11.370660 9.270442 8.414749 7.923617 41 H 9.910430 8.972973 6.840170 5.934861 5.484519 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442432 2.733712 2.358427 1.332742 0.000000 21 C 2.635679 3.734954 4.063666 3.638048 2.650375 22 C 3.088542 4.138918 4.660750 4.591249 3.875164 23 C 4.716138 5.576584 6.321880 6.624571 6.135220 24 C 4.820745 5.567707 6.005789 6.185762 5.770142 25 C 6.076229 6.648061 6.898165 7.102434 6.836079 26 C 7.139690 7.692999 8.056993 8.377328 8.136133 27 C 8.348035 8.798341 9.029102 9.349077 9.199475 28 C 8.633311 8.990325 8.995479 9.219113 9.149657 29 C 7.788560 8.125452 7.983834 8.086951 8.024918 30 C 6.478484 6.915710 6.870056 6.947078 6.785830 31 C 9.999323 10.284475 10.206313 10.434115 10.433168 32 H 5.544812 6.156194 6.826745 6.427176 5.617197 33 H 5.554153 6.156235 6.029366 4.912748 3.902699 34 H 1.082994 2.110138 3.400626 3.841609 3.432884 35 H 3.304145 2.190323 1.088587 2.162421 3.331264 36 H 3.477789 4.390946 4.382294 3.706261 2.727271 37 H 5.538498 6.342304 7.177154 7.585977 7.140526 38 H 7.183919 7.806649 8.354461 8.744231 8.444194 39 H 9.205708 9.653527 9.956381 10.337893 10.192260 40 H 8.290932 8.543865 8.222230 8.238339 8.248166 41 H 5.939488 6.357761 6.162948 6.097762 5.930451 42 H 4.315984 5.255441 5.274550 4.259643 2.958279 43 H 4.670257 5.864387 6.283177 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020295 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297336 7.325365 9.051910 9.463129 10.891673 33 H 5.004944 6.456876 8.791504 8.601567 9.775757 34 H 2.958423 3.054231 4.257374 4.664348 6.007908 35 H 4.882094 5.286723 6.702722 6.299748 7.006834 36 H 1.085501 2.132711 4.487612 3.914818 4.949137 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718548 2.735316 2.162842 39 H 8.231104 6.870129 5.065363 4.654247 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201770 7.348562 43 H 3.087650 4.117417 6.093170 6.141807 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234435 13.614936 12.740927 11.365924 33 H 11.059538 12.181571 12.161576 11.015698 9.766451 34 H 6.925317 8.205091 8.662680 7.960892 6.634028 35 H 8.108936 8.964937 8.855041 7.867094 6.880748 36 H 6.273098 7.337218 7.316504 6.226991 4.935300 37 H 2.908852 4.244462 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615680 9.730519 9.748890 8.657794 7.388451 43 H 8.523825 9.739703 9.983864 9.070076 7.753047 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058784 5.528099 6.131058 0.000000 35 H 9.979571 7.856251 7.020232 4.186049 0.000000 36 H 8.635679 6.862985 4.858763 3.969441 5.130726 37 H 6.626186 9.746410 9.768499 4.951871 7.500190 38 H 4.586269 11.770391 11.275312 6.808635 8.466526 39 H 2.674212 14.048108 13.162815 8.982104 9.872310 40 H 2.674194 13.215013 11.195977 8.583377 8.043690 41 H 4.599858 10.737622 8.880374 6.245613 6.217172 42 H 11.057513 5.194269 2.568165 4.799991 6.248268 43 H 11.346347 4.809671 3.514611 4.755875 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626470 2.241004 0.000000 39 H 8.338375 4.694446 2.459316 0.000000 40 H 6.546148 6.338402 4.959185 4.301993 0.000000 41 H 4.127004 4.792726 4.296606 4.958213 2.482295 42 H 2.485797 7.482428 8.850075 10.701309 8.920686 43 H 3.242065 6.968861 8.560426 10.613111 9.504489 41 42 43 41 H 0.000000 42 H 6.565504 0.000000 43 H 7.117939 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4046429951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3184 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000070 -0.000000151 -0.000001095 2 9 0.000000157 0.000001416 -0.000000128 3 9 0.000000185 0.000001212 0.000001069 4 8 0.000000011 0.000000825 -0.000000850 5 1 0.000000118 0.000001266 -0.000000910 6 7 0.000000312 0.000002492 0.000000120 7 7 0.000000356 0.000001886 -0.000000551 8 7 0.000000158 0.000001606 -0.000000053 9 7 -0.000000179 -0.000000693 0.000000024 10 7 -0.000000542 -0.000003724 0.000000629 11 6 0.000000274 0.000002359 -0.000000414 12 6 0.000000387 0.000002083 0.000000531 13 6 0.000000082 0.000000922 0.000000088 14 6 0.000000257 0.000001205 -0.000000278 15 6 0.000000177 0.000000450 0.000000287 16 6 0.000000178 0.000001086 -0.000000051 17 6 0.000000130 0.000001243 0.000000252 18 6 0.000000274 0.000001454 0.000000853 19 6 0.000000219 0.000000818 0.000001137 20 6 0.000000461 0.000001488 0.000000650 21 6 -0.000000058 0.000000230 0.000000030 22 6 0.000000025 -0.000000206 -0.000000355 23 6 -0.000000213 -0.000000728 -0.000000952 24 6 -0.000000179 -0.000001082 -0.000000356 25 6 -0.000000268 -0.000001618 -0.000000205 26 6 -0.000000299 -0.000001996 -0.000000653 27 6 -0.000000438 -0.000002651 -0.000000430 28 6 -0.000000406 -0.000002716 0.000000183 29 6 -0.000000249 -0.000002245 0.000000565 30 6 -0.000000264 -0.000001827 0.000000385 31 6 -0.000000453 -0.000003132 0.000000574 32 1 0.000000432 0.000002789 -0.000000723 33 1 0.000000331 0.000001893 0.000000790 34 1 0.000000106 0.000000947 -0.000000579 35 1 0.000000251 0.000001140 0.000001135 36 1 0.000000049 0.000000053 0.000000407 37 1 -0.000000263 -0.000001038 -0.000001383 38 1 -0.000000389 -0.000001924 -0.000001061 39 1 -0.000000511 -0.000002881 -0.000000673 40 1 -0.000000272 -0.000002395 0.000001104 41 1 -0.000000161 -0.000001449 0.000000743 42 1 0.000000162 0.000000827 0.000000448 43 1 0.000000123 0.000000766 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000060 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 54 DE= -5.00D-12 DEPred=-6.77D-12 R= 7.38D-01 Trust test= 7.38D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00121 0.00257 0.00421 0.00851 Eigenvalues --- 0.01177 0.01473 0.01550 0.01715 0.01802 Eigenvalues --- 0.01819 0.01881 0.01933 0.01990 0.02078 Eigenvalues --- 0.02098 0.02144 0.02150 0.02173 0.02182 Eigenvalues --- 0.02191 0.02205 0.02216 0.02242 0.02361 Eigenvalues --- 0.02450 0.02500 0.02527 0.02589 0.02699 Eigenvalues --- 0.03182 0.03358 0.04384 0.05150 0.05790 Eigenvalues --- 0.05903 0.06012 0.06659 0.06689 0.07313 Eigenvalues --- 0.07973 0.08585 0.09201 0.10215 0.12412 Eigenvalues --- 0.12849 0.14613 0.15801 0.15861 0.15951 Eigenvalues --- 0.15985 0.16001 0.16005 0.16025 0.16110 Eigenvalues --- 0.16512 0.17009 0.18083 0.19814 0.21112 Eigenvalues --- 0.21975 0.22374 0.22800 0.22820 0.23711 Eigenvalues --- 0.23921 0.24159 0.24581 0.24768 0.25026 Eigenvalues --- 0.25313 0.26019 0.26646 0.27627 0.28236 Eigenvalues --- 0.29448 0.29903 0.30663 0.32017 0.32531 Eigenvalues --- 0.33113 0.33570 0.34329 0.34628 0.34982 Eigenvalues --- 0.35016 0.35247 0.35293 0.35372 0.35430 Eigenvalues --- 0.35455 0.35493 0.35591 0.35674 0.35935 Eigenvalues --- 0.36083 0.36150 0.38161 0.40184 0.41937 Eigenvalues --- 0.42513 0.43116 0.45784 0.46016 0.46595 Eigenvalues --- 0.46634 0.47745 0.48123 0.49437 0.50334 Eigenvalues --- 0.50775 0.51044 0.51968 0.52329 0.53868 Eigenvalues --- 0.55193 0.56636 0.56903 0.58930 0.62609 Eigenvalues --- 0.65796 0.67878 1.29877 Eigenvalue 1 is 5.78D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50442 0.50128 0.48008 0.47695 0.06316 D92 D90 D4 D99 D24 1 0.06218 0.05906 -0.05046 -0.04812 -0.04085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.27306176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07773 0.92227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00001 0.00000 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 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-0.00001 3.06652 D55 -2.48426 -0.00000 0.00001 -0.00001 -0.00000 -2.48427 D56 0.52014 -0.00000 0.00000 -0.00001 -0.00000 0.52013 D57 1.22941 0.00000 0.00002 -0.00002 -0.00001 1.22940 D58 -2.04937 0.00000 0.00001 -0.00002 -0.00001 -2.04938 D59 -0.20650 0.00000 0.00001 -0.00001 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00001 -0.00001 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00001 -0.00001 -0.00000 0.50800 D69 0.50609 -0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 0.00000 0.00001 -0.00001 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 -0.00001 0.00001 -0.00000 2.65605 D73 2.74674 0.00000 -0.00000 0.00001 0.00000 2.74674 D74 -0.25210 0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11272 -0.00000 -0.00000 0.00001 0.00001 -0.11271 D76 3.01563 0.00000 -0.00000 0.00001 0.00001 3.01564 D77 1.20684 -0.00000 -0.00001 0.00001 0.00001 1.20685 D78 -1.94799 -0.00000 -0.00000 0.00001 0.00001 -1.94798 D79 -2.73002 -0.00000 -0.00000 0.00001 0.00001 -2.73001 D80 0.39833 -0.00000 -0.00000 0.00001 0.00001 0.39833 D81 0.00815 0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13247 0.00000 0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06008 -0.00000 -0.00000 -0.00001 -0.00001 -3.06009 D86 0.08283 -0.00000 -0.00000 -0.00001 -0.00001 0.08282 D87 0.08771 -0.00000 -0.00000 -0.00001 -0.00001 0.08770 D88 -3.05257 -0.00000 -0.00000 -0.00001 -0.00001 -3.05258 D89 -3.13544 0.00000 0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.833801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646951 5.300927 7.296891 2 9 0 -1.111836 7.920874 3.842870 3 9 0 3.888544 9.620322 3.883651 4 8 0 3.115299 5.624537 4.903758 5 1 0 3.257231 5.387639 3.965621 6 7 0 5.256025 7.457455 0.950124 7 7 0 4.349313 6.053447 2.457857 8 7 0 4.951162 7.088697 3.082004 9 7 0 2.054267 7.542677 8.479329 10 7 0 -0.391016 9.413504 15.446507 11 6 0 4.555387 6.320528 1.180824 12 6 0 5.483271 7.914969 2.169705 13 6 0 4.939546 7.173735 4.534412 14 6 0 3.539842 6.927040 5.063277 15 6 0 2.419480 8.005371 4.927432 16 6 0 1.063623 7.509124 4.595365 17 6 0 0.117129 8.359813 4.155077 18 6 0 0.345511 9.791154 4.256622 19 6 0 1.633115 10.179865 4.202749 20 6 0 2.658690 9.344420 4.365317 21 6 0 3.075545 7.577839 6.296615 22 6 0 2.296289 6.917808 7.364836 23 6 0 1.009156 5.522545 8.872339 24 6 0 1.323805 6.765001 9.351218 25 6 0 0.953311 7.318348 10.667591 26 6 0 0.295844 6.536069 11.626633 27 6 0 -0.053128 7.070048 12.856697 28 6 0 0.257726 8.404740 13.144184 29 6 0 0.917547 9.195927 12.197663 30 6 0 1.260850 8.651220 10.969329 31 6 0 -0.101660 8.963467 14.419483 32 1 0 4.187254 5.673329 0.398024 33 1 0 6.011086 8.818770 2.437580 34 1 0 0.834587 6.458319 4.722753 35 1 0 -0.486001 10.427074 4.555309 36 1 0 3.702743 8.371892 6.689570 37 1 0 0.445220 4.733798 9.348272 38 1 0 0.056517 5.499026 11.418400 39 1 0 -0.561444 6.461193 13.595690 40 1 0 1.156000 10.228417 12.427120 41 1 0 1.771330 9.254549 10.228317 42 1 0 5.326029 8.148697 4.820260 43 1 0 5.584859 6.391827 4.943726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138608 0.000000 3 F 5.944082 5.281438 0.000000 4 O 2.826279 4.926187 4.195810 0.000000 5 H 3.701065 5.051841 4.280289 0.977940 0.000000 6 N 7.612980 7.009450 3.892759 4.855257 4.168037 7 N 5.593326 5.935460 3.868823 2.772938 1.977193 8 N 5.646167 6.166959 2.860230 2.972027 2.558081 9 N 2.567003 5.627077 5.366697 4.194015 5.144402 10 N 9.353226 11.721430 12.331141 11.738827 12.701497 11 C 6.848713 6.462586 4.317244 4.051975 3.211010 12 C 6.916546 6.804040 2.896376 4.281171 3.816801 13 C 4.688270 6.136421 2.741146 2.421634 2.518699 14 C 3.349076 4.910724 2.960891 1.379202 1.911667 15 C 3.677656 3.695079 2.419854 2.480543 2.911945 16 C 3.537605 2.338463 3.597759 2.802882 3.115957 17 C 4.644151 1.341826 3.985741 4.126898 4.327812 18 C 5.576658 2.406865 3.566704 5.044919 5.287129 19 C 5.777364 3.573138 2.345607 4.841415 5.065512 20 C 5.095840 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865460 3.264214 2.399379 3.203672 22 C 1.743720 5.002570 4.685884 2.898316 3.849609 23 C 1.714040 5.962059 7.068922 4.493982 5.398882 24 C 2.543264 6.132723 6.680196 4.928489 5.885568 25 C 3.989078 7.155745 7.741868 6.384744 7.345208 26 C 4.700822 8.030331 9.076005 7.346922 8.293359 27 C 6.077129 9.115583 10.127005 8.682031 9.635363 28 C 6.764203 9.414047 10.020876 9.154227 10.116618 29 C 6.302429 8.691762 8.839102 8.413441 9.367160 30 C 4.986014 7.546487 7.619105 7.027869 7.980503 31 C 8.197753 10.675776 11.285253 10.585192 11.547810 32 H 7.361127 6.708112 5.274237 4.631750 3.697879 33 H 7.418477 7.315537 2.690500 4.966966 4.657390 34 H 2.936951 2.588788 4.475378 2.435077 2.754779 35 H 6.192184 2.679604 4.498735 6.012914 6.305190 36 H 3.745123 5.611354 3.076731 3.328990 4.064990 37 H 2.444168 6.549148 8.099178 5.260840 6.108015 38 H 4.422167 8.038598 9.404358 7.198087 8.111775 39 H 6.774813 9.876796 11.140296 9.474604 10.415039 40 H 7.130248 9.173723 8.990408 9.035239 9.972225 41 H 4.923398 7.131990 6.698595 6.582869 7.508812 42 H 5.270588 6.515620 2.260371 3.356439 3.554402 43 H 4.715354 6.956695 3.797950 2.586322 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613861 6.142411 0.000000 10 N 15.679933 14.229045 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412434 12 C 1.322247 2.198672 1.340954 7.190830 14.595421 13 C 3.609401 2.432180 1.454941 4.901359 12.349302 14 C 4.488279 2.864719 2.437908 3.775627 11.377417 15 C 4.915809 3.692297 3.264247 3.600478 10.978737 16 C 5.555779 4.181350 4.192848 4.008451 11.112602 17 C 6.123253 5.109918 5.112249 4.808261 11.351866 18 C 6.363350 5.765104 5.467633 5.080034 11.220455 19 C 5.578222 5.239246 4.671276 5.041951 11.450175 20 C 4.687251 4.162585 3.462745 4.531744 11.493401 21 C 5.775287 4.322304 3.753787 2.410081 9.955262 22 C 7.085181 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251488 7.177758 2.308169 7.766577 24 C 9.301624 7.561642 7.250209 1.377876 6.863507 25 C 10.628351 8.973992 8.577685 2.459861 5.388407 26 C 11.808479 10.036432 9.746182 3.743105 4.831444 27 C 13.042379 11.338026 10.981252 4.881172 3.508998 28 C 13.212700 11.681920 11.180688 5.072631 2.595989 29 C 12.179975 10.794258 10.188508 4.225088 3.509226 30 C 10.852233 9.419776 8.847021 2.838746 4.832686 31 C 14.573828 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100872 3.128989 8.564554 16.168064 33 H 2.153095 3.226285 2.128820 7.334001 14.511127 34 H 5.897466 4.200829 4.476116 4.095768 11.190805 35 H 7.401814 6.848954 6.548139 5.492781 10.938672 36 H 6.015822 4.868329 4.027365 2.570664 9.722539 37 H 10.054404 8.028775 8.069398 3.351700 7.732231 38 H 11.851376 9.951221 9.796943 4.099469 5.634631 39 H 13.955136 12.179208 11.887816 5.847110 3.488654 40 H 12.498395 11.270041 10.563725 4.858512 3.489131 41 H 10.072612 8.790511 8.116159 2.463639 5.650709 42 H 3.932006 3.305298 2.070184 4.945753 12.132660 43 H 4.146390 2.796537 2.086435 5.127380 12.455923 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630105 4.123112 2.682688 1.560918 0.000000 16 C 5.026357 5.057848 3.890884 2.586392 1.481512 17 C 5.718654 5.738909 4.980600 3.820031 2.454176 18 C 6.263293 5.854218 5.294639 4.365500 2.817863 19 C 5.706680 4.907823 4.480993 3.867427 2.423213 20 C 4.783553 3.852571 3.153216 2.665953 1.471818 21 C 5.471936 4.789800 2.596759 1.469773 1.577297 22 C 6.610770 6.175806 3.881187 2.616044 2.671874 23 C 8.507170 8.406349 6.082105 4.783924 4.869879 24 C 8.797501 8.378408 6.036743 4.829443 4.723230 25 C 10.196536 9.648345 7.316206 6.184788 5.964149 26 C 11.282956 10.874018 8.501187 7.331714 7.179691 27 C 12.574825 12.065547 9.705564 8.582965 8.358341 28 C 12.881608 12.164925 9.877398 8.846296 8.505745 29 C 11.952930 11.092639 8.887696 7.932449 7.518609 30 C 10.587773 9.787967 7.558037 6.561102 6.185796 31 C 14.280592 13.503624 11.239729 10.244323 9.867782 32 H 1.080353 3.137429 4.463951 4.873963 5.392493 33 H 3.152731 1.080371 2.872463 4.071851 4.445292 34 H 5.138930 5.500013 4.171088 2.766597 2.224218 35 H 7.325740 6.901738 6.326232 5.358702 3.800650 36 H 5.939813 4.879369 2.758617 2.181505 2.210483 37 H 9.280000 9.329183 7.023212 5.722603 5.843349 38 H 11.212612 10.992034 8.604528 7.386499 7.348334 39 H 13.428725 13.007890 10.624282 9.478378 9.295649 40 H 12.381705 11.370659 9.270445 8.414748 7.923613 41 H 9.910428 8.972971 6.840171 5.934861 5.484517 42 H 4.145068 2.665483 1.087028 2.177605 2.912053 43 H 3.901837 3.166304 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442432 2.733713 2.358428 1.332742 0.000000 21 C 2.635679 3.734956 4.063671 3.638052 2.650376 22 C 3.088542 4.138922 4.660756 4.591254 3.875165 23 C 4.716139 5.576590 6.321889 6.624577 6.135221 24 C 4.820741 5.567708 6.005794 6.185765 5.770141 25 C 6.076224 6.648059 6.898167 7.102436 6.836077 26 C 7.139681 7.692992 8.056991 8.377326 8.136129 27 C 8.348026 8.798334 9.029098 9.349075 9.199471 28 C 8.633303 8.990319 8.995477 9.219112 9.149653 29 C 7.788554 8.125450 7.983836 8.086953 8.024916 30 C 6.478480 6.915710 6.870060 6.947081 6.785828 31 C 9.999314 10.284468 10.206310 10.434113 10.433164 32 H 5.544806 6.156181 6.826730 6.427163 5.617190 33 H 5.554151 6.156230 6.029360 4.912742 3.902696 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304145 2.190323 1.088587 2.162421 3.331264 36 H 3.477789 4.390949 4.382299 3.706266 2.727272 37 H 5.538500 6.342311 7.177165 7.585984 7.140528 38 H 7.183910 7.806640 8.354456 8.744228 8.444190 39 H 9.205697 9.653517 9.956375 10.337889 10.192255 40 H 8.290928 8.543865 8.222234 8.238342 8.248164 41 H 5.939487 6.357765 6.162958 6.097769 5.930452 42 H 4.315986 5.255442 5.274552 4.259645 2.958280 43 H 4.670255 5.864385 6.283176 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297334 7.325363 9.051909 9.463126 10.891670 33 H 5.004944 6.456875 8.791503 8.601567 9.775758 34 H 2.958421 3.054228 4.257371 4.664341 6.007899 35 H 4.882100 5.286731 6.702734 6.299755 7.006839 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213077 2.945956 38 H 6.298307 4.843645 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155250 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147322 42 H 2.751395 4.143583 6.476990 6.201773 7.348566 43 H 3.087651 4.117418 6.093169 6.141810 7.421072 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234432 13.614933 12.740924 11.365921 33 H 11.059540 12.181573 12.161577 11.015698 9.766451 34 H 6.925305 8.205078 8.662669 7.960883 6.634021 35 H 8.108935 8.964935 8.855041 7.867099 6.880756 36 H 6.273102 7.337222 7.316507 6.226993 4.935302 37 H 2.908852 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615685 9.730525 9.748895 8.657798 7.388454 43 H 8.523833 9.739712 9.983871 9.070082 7.753052 31 32 33 34 35 31 C 0.000000 32 H 15.027344 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058772 5.528097 6.131059 0.000000 35 H 9.979569 7.856234 7.020225 4.186049 0.000000 36 H 8.635682 6.862983 4.858762 3.969439 5.130733 37 H 6.626187 9.746409 9.768497 4.951870 7.500205 38 H 4.586269 11.770389 11.275315 6.808622 8.466522 39 H 2.674212 14.048105 13.162817 8.982089 9.872305 40 H 2.674194 13.215009 11.195976 8.583369 8.043696 41 H 4.599857 10.737620 8.880373 6.245609 6.217185 42 H 11.057519 5.194269 2.568164 4.799993 6.248271 43 H 11.346356 4.809672 3.514612 4.755873 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626474 2.241002 0.000000 39 H 8.338379 4.694446 2.459316 0.000000 40 H 6.546149 6.338403 4.959185 4.301993 0.000000 41 H 4.127005 4.792727 4.296607 4.958213 2.482294 42 H 2.485797 7.482428 8.850082 10.701316 8.920689 43 H 3.242066 6.968858 8.560436 10.613121 9.504494 41 42 43 41 H 0.000000 42 H 6.565506 0.000000 43 H 7.117941 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048619150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000016 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2770 1344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1782 1273. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000156 -0.000000164 -0.000001135 2 9 0.000000349 0.000001512 -0.000000088 3 9 0.000000335 0.000001361 0.000000996 4 8 0.000000082 0.000000833 -0.000000706 5 1 0.000000131 0.000001278 -0.000001031 6 7 0.000000396 0.000002562 0.000000316 7 7 0.000000259 0.000001820 -0.000000573 8 7 0.000000085 0.000001746 0.000000136 9 7 -0.000000116 -0.000000745 -0.000000075 10 7 -0.000000484 -0.000003708 0.000000595 11 6 0.000000304 0.000002446 -0.000000358 12 6 0.000000465 0.000001889 0.000000159 13 6 0.000000221 0.000000853 -0.000000004 14 6 -0.000000015 0.000001027 -0.000000265 15 6 0.000000322 0.000000479 0.000000066 16 6 0.000000076 0.000001127 -0.000000038 17 6 -0.000000050 0.000001112 0.000000237 18 6 0.000000395 0.000001345 0.000000837 19 6 0.000000250 0.000001033 0.000001152 20 6 0.000000131 0.000001342 0.000000796 21 6 -0.000000026 0.000000276 0.000000111 22 6 0.000000025 -0.000000167 -0.000000213 23 6 -0.000000141 -0.000000762 -0.000001073 24 6 -0.000000194 -0.000001055 -0.000000351 25 6 -0.000000285 -0.000001646 -0.000000214 26 6 -0.000000298 -0.000001967 -0.000000593 27 6 -0.000000358 -0.000002492 -0.000000411 28 6 -0.000000413 -0.000002684 0.000000276 29 6 -0.000000330 -0.000002383 0.000000588 30 6 -0.000000284 -0.000001727 0.000000422 31 6 -0.000000503 -0.000003233 0.000000506 32 1 0.000000428 0.000002792 -0.000000726 33 1 0.000000305 0.000001902 0.000000799 34 1 0.000000121 0.000000942 -0.000000575 35 1 0.000000226 0.000001129 0.000001096 36 1 0.000000037 0.000000074 0.000000466 37 1 -0.000000273 -0.000001017 -0.000001341 38 1 -0.000000360 -0.000001963 -0.000001084 39 1 -0.000000473 -0.000002873 -0.000000661 40 1 -0.000000299 -0.000002394 0.000001105 41 1 -0.000000173 -0.000001465 0.000000680 42 1 0.000000126 0.000000837 0.000000475 43 1 0.000000162 0.000000729 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000049 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 55 DE= -1.82D-11 DEPred=-1.83D-12 R= 9.92D+00 Trust test= 9.92D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00106 0.00230 0.00338 0.00832 Eigenvalues --- 0.01106 0.01461 0.01538 0.01695 0.01752 Eigenvalues --- 0.01806 0.01875 0.01928 0.02000 0.02076 Eigenvalues --- 0.02098 0.02144 0.02148 0.02173 0.02186 Eigenvalues --- 0.02191 0.02205 0.02217 0.02243 0.02362 Eigenvalues --- 0.02442 0.02501 0.02523 0.02565 0.02703 Eigenvalues --- 0.03217 0.03322 0.04348 0.05102 0.05784 Eigenvalues --- 0.05848 0.05994 0.06659 0.06768 0.07323 Eigenvalues --- 0.07731 0.08524 0.09141 0.09846 0.12380 Eigenvalues --- 0.12895 0.14215 0.15808 0.15879 0.15954 Eigenvalues --- 0.15974 0.16000 0.16006 0.16021 0.16099 Eigenvalues --- 0.16390 0.16884 0.18082 0.19367 0.21154 Eigenvalues --- 0.22007 0.22362 0.22789 0.22868 0.23788 Eigenvalues --- 0.23927 0.24130 0.24574 0.24689 0.25024 Eigenvalues --- 0.25205 0.26010 0.26572 0.27663 0.28171 Eigenvalues --- 0.28659 0.29960 0.30560 0.31970 0.32667 Eigenvalues --- 0.33235 0.33519 0.34325 0.34645 0.34988 Eigenvalues --- 0.35020 0.35235 0.35275 0.35346 0.35428 Eigenvalues --- 0.35455 0.35505 0.35572 0.35677 0.35937 Eigenvalues --- 0.36086 0.36297 0.38044 0.40164 0.41923 Eigenvalues --- 0.42512 0.43603 0.45717 0.45795 0.46549 Eigenvalues --- 0.46562 0.47357 0.48116 0.49041 0.50207 Eigenvalues --- 0.50702 0.51068 0.52002 0.52230 0.53678 Eigenvalues --- 0.55011 0.55999 0.56893 0.58785 0.62281 Eigenvalues --- 0.65340 0.67433 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.87153172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44573 0.55427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00001 -0.00002 2.94969 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00001 0.00001 2.79966 R24 2.78133 0.00000 -0.00000 0.00001 0.00001 2.78134 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00001 0.00001 2.74578 R29 2.54372 -0.00000 -0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00001 -0.00001 2.51851 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 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 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00579 -0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 -0.00000 0.00000 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 -0.00000 -0.00001 2.10852 A26 2.03196 -0.00000 0.00000 0.00001 0.00001 2.03197 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 -0.00000 -0.00000 1.94752 A29 2.07652 -0.00000 -0.00000 -0.00001 -0.00001 2.07651 A30 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A31 2.10010 -0.00000 -0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08171 A37 2.01753 0.00000 0.00000 -0.00001 -0.00001 2.01752 A38 2.06528 -0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15339 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0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13765 -0.00000 0.00000 0.00001 0.00001 3.13766 D3 -0.00906 0.00000 -0.00000 -0.00000 -0.00000 -0.00906 D4 3.13166 0.00000 -0.00000 0.00000 -0.00000 3.13166 D5 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89806 D6 1.64437 0.00000 -0.00000 0.00001 0.00000 1.64438 D7 2.86392 -0.00000 0.00000 0.00001 0.00001 2.86393 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 0.00000 0.00001 0.00001 3.13374 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 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D18 -3.13699 -0.00000 -0.00000 -0.00001 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0.00000 0.00004 0.00004 3.06656 D55 -2.48427 -0.00000 0.00000 0.00004 0.00004 -2.48423 D56 0.52013 -0.00000 0.00000 0.00002 0.00002 0.52016 D57 1.22940 0.00000 0.00000 0.00006 0.00006 1.22946 D58 -2.04938 0.00000 0.00000 0.00004 0.00005 -2.04933 D59 -0.20650 0.00000 0.00000 0.00002 0.00002 -0.20648 D60 -2.55851 0.00000 0.00000 0.00001 0.00002 -2.55850 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00001 -0.00001 -0.03008 D63 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00001 0.00001 -0.21000 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00001 2.91640 D67 -2.83375 0.00000 0.00000 0.00002 0.00002 -2.83374 D68 0.50800 0.00000 0.00000 0.00002 0.00002 0.50803 D69 0.50609 -0.00000 0.00000 0.00001 0.00001 0.50610 D70 -2.43534 0.00000 -0.00000 0.00002 0.00002 -2.43532 D71 -0.27035 0.00000 0.00000 -0.00001 -0.00001 -0.27036 D72 2.65605 -0.00000 0.00000 -0.00002 -0.00002 2.65603 D73 2.74674 0.00000 -0.00000 -0.00002 -0.00002 2.74672 D74 -0.25209 0.00000 -0.00000 -0.00000 -0.00001 -0.25210 D75 -0.11271 -0.00000 -0.00000 -0.00001 -0.00002 -0.11273 D76 3.01564 -0.00000 -0.00000 -0.00001 -0.00001 3.01563 D77 1.20685 -0.00000 -0.00000 -0.00002 -0.00002 1.20683 D78 -1.94798 -0.00000 -0.00000 -0.00002 -0.00002 -1.94800 D79 -2.73001 -0.00000 -0.00000 -0.00001 -0.00002 -2.73003 D80 0.39833 -0.00000 -0.00000 -0.00001 -0.00001 0.39832 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 -0.00000 0.00000 -3.13248 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06009 0.00000 0.00001 -0.00000 0.00000 -3.06009 D86 0.08282 0.00000 0.00001 -0.00001 0.00000 0.08282 D87 0.08770 0.00000 0.00001 -0.00001 0.00000 0.08770 D88 -3.05258 0.00000 0.00001 -0.00001 -0.00000 -3.05258 D89 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.233863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646929 5.300947 7.296869 2 9 0 -1.111868 7.920889 3.842922 3 9 0 3.888506 9.620323 3.883572 4 8 0 3.115303 5.624547 4.903753 5 1 0 3.257243 5.387644 3.965618 6 7 0 5.256071 7.457406 0.950124 7 7 0 4.349355 6.053418 2.457872 8 7 0 4.951176 7.088692 3.082006 9 7 0 2.054261 7.542686 8.479320 10 7 0 -0.390992 9.413482 15.446517 11 6 0 4.555446 6.320472 1.180836 12 6 0 5.483291 7.914951 2.169697 13 6 0 4.939543 7.173757 4.534412 14 6 0 3.539837 6.927056 5.063266 15 6 0 2.419474 8.005373 4.927414 16 6 0 1.063610 7.509127 4.595360 17 6 0 0.117102 8.359823 4.155115 18 6 0 0.345487 9.791164 4.256686 19 6 0 1.633090 10.179865 4.202775 20 6 0 2.658674 9.344427 4.365296 21 6 0 3.075534 7.577856 6.296603 22 6 0 2.296279 6.917823 7.364823 23 6 0 1.009135 5.522561 8.872318 24 6 0 1.323794 6.765011 9.351204 25 6 0 0.953305 7.318352 10.667582 26 6 0 0.295835 6.536070 11.626619 27 6 0 -0.053129 7.070044 12.856688 28 6 0 0.257735 8.404731 13.144184 29 6 0 0.917559 9.195920 12.197667 30 6 0 1.260855 8.651220 10.969328 31 6 0 -0.101642 8.963451 14.419488 32 1 0 4.187338 5.673251 0.398044 33 1 0 6.011085 8.818766 2.437561 34 1 0 0.834583 6.458318 4.722727 35 1 0 -0.486010 10.427080 4.555425 36 1 0 3.702727 8.371913 6.689559 37 1 0 0.445193 4.733815 9.348248 38 1 0 0.056501 5.499031 11.418380 39 1 0 -0.561448 6.461187 13.595678 40 1 0 1.156021 10.228407 12.427131 41 1 0 1.771339 9.254549 10.228320 42 1 0 5.326008 8.148731 4.820245 43 1 0 5.584865 6.391867 4.943748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138561 0.000000 3 F 5.944095 5.281427 0.000000 4 O 2.826277 4.926208 4.195812 0.000000 5 H 3.701062 5.051883 4.280279 0.977940 0.000000 6 N 7.612975 7.009547 3.892758 4.855249 4.168025 7 N 5.593318 5.935551 3.868826 2.772931 1.977185 8 N 5.646162 6.167013 2.860233 2.972022 2.558074 9 N 2.567003 5.627041 5.366742 4.194013 5.144402 10 N 9.353225 11.721387 12.331203 11.738825 12.701497 11 C 6.848706 6.462700 4.317245 4.051967 3.210999 12 C 6.916544 6.804104 2.896377 4.281165 3.816792 13 C 4.688272 6.136443 2.741159 2.421635 2.518702 14 C 3.349077 4.910733 2.960901 1.379204 1.911669 15 C 3.677644 3.695082 2.419860 2.480539 2.911943 16 C 3.537580 2.338464 3.597753 2.802890 3.115974 17 C 4.644105 1.341825 3.985735 4.126912 4.327845 18 C 5.576604 2.406868 3.566705 5.044926 5.287158 19 C 5.777322 3.573130 2.345609 4.841410 5.065520 20 C 5.095830 4.064027 1.349319 3.786285 4.021711 21 C 2.868058 4.865445 3.264248 2.399381 3.203675 22 C 1.743720 5.002538 4.685915 2.898315 3.849610 23 C 1.714040 5.962000 7.068947 4.493980 5.398879 24 C 2.543264 6.132672 6.680236 4.928487 5.885567 25 C 3.989077 7.155695 7.741915 6.384742 7.345208 26 C 4.700821 8.030273 9.076049 7.346918 8.293356 27 C 6.077129 9.115528 10.127054 8.682028 9.635360 28 C 6.764202 9.414000 10.020933 9.154225 10.116617 29 C 6.302429 8.691722 8.839163 8.413439 9.367161 30 C 4.986014 7.546447 7.619163 7.027868 7.980504 31 C 8.197752 10.675731 11.285313 10.585190 11.547810 32 H 7.361119 6.708252 5.274238 4.631743 3.697869 33 H 7.418476 7.315579 2.690499 4.966961 4.657382 34 H 2.936940 2.588792 4.475366 2.435083 2.754785 35 H 6.192107 2.679617 4.498737 6.012912 6.305214 36 H 3.745125 5.611335 3.076784 3.328992 4.064993 37 H 2.444169 6.549083 8.099200 5.260839 6.108013 38 H 4.422166 8.038535 9.404394 7.198082 8.111770 39 H 6.774813 9.876737 11.140343 9.474599 10.415035 40 H 7.130248 9.173691 8.990475 9.035238 9.972227 41 H 4.923399 7.131958 6.698657 6.582869 7.508815 42 H 5.270594 6.515621 2.260387 3.356441 3.554402 43 H 4.715360 6.956720 3.797964 2.586332 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182155 6.613865 6.142412 0.000000 10 N 15.679955 14.229048 13.668378 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811377 15.412450 12 C 1.322247 2.198672 1.340954 7.190839 14.595435 13 C 3.609400 2.432180 1.454941 4.901353 12.349292 14 C 4.488281 2.864723 2.437908 3.775628 11.377418 15 C 4.915831 3.692318 3.264254 3.600485 10.978753 16 C 5.555821 4.181395 4.192872 4.008449 11.112607 17 C 6.123342 5.110000 5.112299 4.808227 11.351833 18 C 6.363459 5.765192 5.467687 5.079980 11.220399 19 C 5.578308 5.239308 4.671314 5.041917 11.450152 20 C 4.687293 4.162620 3.462765 4.531752 11.493420 21 C 5.775300 4.322313 3.753791 2.410081 9.955263 22 C 7.085188 5.388923 5.041845 1.300434 8.874881 23 C 9.194632 7.251482 7.177755 2.308169 7.766577 24 C 9.301633 7.561641 7.250208 1.377877 6.863507 25 C 10.628364 8.973993 8.577684 2.459861 5.388407 26 C 11.808487 10.036429 9.746179 3.743104 4.831443 27 C 13.042390 11.338024 10.981249 4.881172 3.508998 28 C 13.212718 11.681922 11.180688 5.072631 2.595989 29 C 12.179997 10.794264 10.188510 4.225089 3.509226 30 C 10.852253 9.419782 8.847023 2.838747 4.832687 31 C 14.573848 13.090452 12.553255 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564568 16.168085 33 H 2.153095 3.226285 2.128820 7.334009 14.511141 34 H 5.897480 4.200849 4.476122 4.095785 11.190831 35 H 7.401936 6.849043 6.548190 5.492691 10.938569 36 H 6.015839 4.868339 4.027371 2.570662 9.722537 37 H 10.054401 8.028768 8.069394 3.351700 7.732230 38 H 11.851377 9.951213 9.796938 4.099469 5.634631 39 H 13.955144 12.179203 11.887813 5.847110 3.488653 40 H 12.498422 11.270051 10.563729 4.858512 3.489132 41 H 10.072637 8.790522 8.116163 2.463640 5.650709 42 H 3.932005 3.305298 2.070183 4.945751 12.132656 43 H 4.146385 2.796536 2.086434 5.127360 12.455889 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058653 3.622939 1.516484 0.000000 15 C 4.630132 4.123124 2.682682 1.560909 0.000000 16 C 5.026410 5.057876 3.890892 2.586396 1.481515 17 C 5.718757 5.738970 4.980617 3.820036 2.454179 18 C 6.263411 5.854291 5.294648 4.365497 2.817862 19 C 5.706767 4.907880 4.480993 3.867415 2.423204 20 C 4.783600 3.852598 3.153215 2.665951 1.471821 21 C 5.471949 4.789809 2.596756 1.469775 1.577297 22 C 6.610777 6.175811 3.881183 2.616045 2.671873 23 C 8.507167 8.406350 6.082104 4.783925 4.869875 24 C 8.797506 8.378414 6.036738 4.829444 4.723233 25 C 10.196545 9.648354 7.316199 6.184789 5.964157 26 C 11.282959 10.874023 8.501181 7.331714 7.179696 27 C 12.574830 12.065554 9.705556 8.582965 8.358349 28 C 12.881621 12.164937 9.877389 8.846297 8.505758 29 C 11.952949 11.092653 8.887686 7.932450 7.518625 30 C 10.587790 9.787981 7.558028 6.561103 6.185810 31 C 14.280607 13.503637 11.239719 10.244324 9.867797 32 H 1.080353 3.137430 4.463952 4.873969 5.392526 33 H 3.152731 1.080371 2.872463 4.071850 4.445296 34 H 5.138951 5.500020 4.171092 2.766601 2.224220 35 H 7.325869 6.901814 6.326229 5.358686 3.800641 36 H 5.939829 4.879382 2.758613 2.181507 2.210485 37 H 9.279994 9.329182 7.023213 5.722604 5.843342 38 H 11.212608 10.992036 8.604523 7.386499 7.348335 39 H 13.428728 13.007895 10.624275 9.478378 9.295655 40 H 12.381729 11.370677 9.270434 8.414750 7.923632 41 H 9.910450 8.972988 6.840161 5.934863 5.484535 42 H 4.145069 2.665482 1.087028 2.177604 2.912040 43 H 3.901833 3.166300 1.093320 2.117274 3.552938 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416215 1.453002 0.000000 19 C 2.758853 2.369186 1.346074 0.000000 20 C 2.442434 2.733717 2.358432 1.332739 0.000000 21 C 2.635677 3.734938 4.063638 3.638023 2.650376 22 C 3.088534 4.138889 4.660708 4.591218 3.875165 23 C 4.716119 5.576539 6.321824 6.624533 6.135217 24 C 4.820732 5.567664 6.005731 6.185727 5.770145 25 C 6.076219 6.648016 6.898103 7.102400 6.836086 26 C 7.139673 7.692945 8.056924 8.377288 8.136135 27 C 8.348021 8.798289 9.029033 9.349040 9.199481 28 C 8.633304 8.990282 8.995417 9.219084 9.149668 29 C 7.788560 8.125419 7.983781 8.086929 8.024934 30 C 6.478484 6.915677 6.870003 6.947054 6.785844 31 C 9.999318 10.284434 10.206252 10.434088 10.433182 32 H 5.544870 6.156303 6.826870 6.427265 5.617244 33 H 5.554167 6.156270 6.029409 4.912781 3.902710 34 H 1.082994 2.110139 3.400628 3.841598 3.432883 35 H 3.304143 2.190329 1.088586 2.162420 3.331265 36 H 3.477787 4.390929 4.382260 3.706236 2.727275 37 H 5.538478 6.342256 7.177097 7.585937 7.140522 38 H 7.183896 7.806589 8.354387 8.744186 8.444191 39 H 9.205690 9.653470 9.956307 10.337852 10.192263 40 H 8.290938 8.543841 8.222185 8.238324 8.248186 41 H 5.939496 6.357739 6.162906 6.097746 5.930472 42 H 4.315982 5.255440 5.274540 4.259626 2.958266 43 H 4.670266 5.864403 6.283180 5.523993 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424054 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507314 1.401422 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297351 7.325372 9.051906 9.463134 10.891681 33 H 5.004950 6.456880 8.791506 8.601574 9.775767 34 H 2.958430 3.054238 4.257371 4.664353 6.007915 35 H 4.882046 5.286656 6.702636 6.299654 7.006731 36 H 1.085501 2.132711 4.487615 3.914820 4.949139 37 H 4.931511 3.482870 1.080120 2.213076 2.945955 38 H 6.298307 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065361 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468851 3.733023 4.043196 2.677205 2.147322 42 H 2.751393 4.143583 6.476995 6.201774 7.348565 43 H 3.087641 4.117406 6.093165 6.141794 7.421050 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915081 13.234440 13.614950 12.740948 11.365943 33 H 11.059547 12.181583 12.161590 11.015712 9.766464 34 H 6.925317 8.205094 8.662691 7.960909 6.634045 35 H 8.108824 8.964823 8.854933 7.866996 6.880652 36 H 6.273101 7.337221 7.316505 6.226990 4.935299 37 H 2.908850 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874801 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615686 9.730525 9.748892 8.657793 7.388450 43 H 8.523814 9.739688 9.983842 9.070049 7.753022 31 32 33 34 35 31 C 0.000000 32 H 15.027364 0.000000 33 H 13.451876 4.168927 0.000000 34 H 10.058796 5.528126 6.131058 0.000000 35 H 9.979464 7.856391 7.020275 4.186051 0.000000 36 H 8.635679 6.863001 4.858774 3.969448 5.130668 37 H 6.626186 9.746401 9.768499 4.951866 7.500104 38 H 4.586270 11.770385 11.275320 6.808627 8.466412 39 H 2.674212 14.048109 13.162825 8.982103 9.872192 40 H 2.674195 13.215039 11.195993 8.583398 8.043600 41 H 4.599858 10.737648 8.880388 6.245636 6.217088 42 H 11.057515 5.194269 2.568163 4.799990 6.248244 43 H 11.346324 4.809669 3.514609 4.755884 7.299949 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626475 2.241001 0.000000 39 H 8.338378 4.694444 2.459316 0.000000 40 H 6.546145 6.338402 4.959185 4.301993 0.000000 41 H 4.127001 4.792727 4.296607 4.958213 2.482294 42 H 2.485797 7.482434 8.850085 10.701317 8.920682 43 H 3.242049 6.968858 8.560422 10.613099 9.504458 41 42 43 41 H 0.000000 42 H 6.565499 0.000000 43 H 7.117909 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277825 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4043634953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000028 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2262 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000173 -0.000001078 2 9 0.000000108 0.000001414 -0.000000008 3 9 0.000000219 0.000001281 0.000000942 4 8 0.000000147 0.000001180 -0.000000478 5 1 0.000000272 0.000001252 -0.000000887 6 7 0.000000472 0.000002555 -0.000000140 7 7 0.000000186 0.000002038 -0.000000391 8 7 0.000000576 0.000001293 -0.000000027 9 7 -0.000000233 -0.000000526 0.000000143 10 7 -0.000000521 -0.000003602 0.000000715 11 6 0.000000691 0.000002926 -0.000000403 12 6 -0.000000114 0.000001795 0.000000103 13 6 0.000000029 0.000001138 -0.000000144 14 6 0.000000101 -0.000000441 0.000000016 15 6 -0.000000051 0.000002174 -0.000000090 16 6 0.000000283 0.000000804 -0.000000130 17 6 0.000000446 0.000001624 0.000000266 18 6 -0.000000103 0.000000580 0.000000668 19 6 0.000000481 0.000002352 0.000001082 20 6 0.000000091 0.000000021 0.000001254 21 6 0.000000215 0.000000054 -0.000000006 22 6 -0.000000258 -0.000000509 -0.000000241 23 6 -0.000000153 -0.000000884 -0.000001001 24 6 -0.000000012 -0.000000931 -0.000000525 25 6 -0.000000208 -0.000001548 -0.000000216 26 6 -0.000000406 -0.000002070 -0.000000548 27 6 -0.000000422 -0.000002498 -0.000000311 28 6 -0.000000374 -0.000002599 0.000000331 29 6 -0.000000382 -0.000002325 0.000000733 30 6 -0.000000200 -0.000001787 0.000000382 31 6 -0.000000469 -0.000003433 0.000000217 32 1 0.000000317 0.000002851 -0.000000652 33 1 0.000000375 0.000001768 0.000000814 34 1 0.000000071 0.000001126 -0.000000606 35 1 0.000000215 0.000001081 0.000000939 36 1 0.000000011 0.000000061 0.000000488 37 1 -0.000000194 -0.000001014 -0.000001424 38 1 -0.000000348 -0.000001894 -0.000001069 39 1 -0.000000465 -0.000002834 -0.000000693 40 1 -0.000000310 -0.000002428 0.000001088 41 1 -0.000000183 -0.000001468 0.000000686 42 1 0.000000179 0.000000834 0.000000450 43 1 0.000000019 0.000000763 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003602 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000140 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 56 DE= 5.73D-11 DEPred=-1.23D-11 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00131 0.00263 0.00386 0.00815 Eigenvalues --- 0.01225 0.01519 0.01542 0.01719 0.01784 Eigenvalues --- 0.01809 0.01876 0.01933 0.01986 0.02080 Eigenvalues --- 0.02099 0.02133 0.02148 0.02159 0.02178 Eigenvalues --- 0.02192 0.02205 0.02214 0.02242 0.02370 Eigenvalues --- 0.02454 0.02500 0.02529 0.02564 0.02699 Eigenvalues --- 0.03186 0.03345 0.04210 0.05118 0.05782 Eigenvalues --- 0.05921 0.06003 0.06619 0.06677 0.07329 Eigenvalues --- 0.07969 0.08561 0.09174 0.10233 0.12648 Eigenvalues --- 0.12950 0.14145 0.15759 0.15804 0.15944 Eigenvalues --- 0.15971 0.16000 0.16006 0.16019 0.16115 Eigenvalues --- 0.16356 0.16902 0.18075 0.19403 0.21086 Eigenvalues --- 0.21967 0.22437 0.22708 0.22778 0.23665 Eigenvalues --- 0.23911 0.24163 0.24576 0.24695 0.25012 Eigenvalues --- 0.25173 0.26010 0.26687 0.27679 0.28174 Eigenvalues --- 0.29659 0.29827 0.30698 0.32003 0.32552 Eigenvalues --- 0.33202 0.33679 0.34283 0.34647 0.34969 Eigenvalues --- 0.35007 0.35261 0.35285 0.35368 0.35428 Eigenvalues --- 0.35450 0.35498 0.35581 0.35673 0.35938 Eigenvalues --- 0.36092 0.36229 0.38230 0.40135 0.41890 Eigenvalues --- 0.42511 0.43228 0.45753 0.45801 0.46446 Eigenvalues --- 0.46565 0.47791 0.48195 0.49322 0.49791 Eigenvalues --- 0.50427 0.50998 0.51930 0.52309 0.53623 Eigenvalues --- 0.55131 0.55986 0.56862 0.58846 0.62296 Eigenvalues --- 0.65306 0.67598 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.32295975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33777 0.30365 0.35859 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94969 0.00000 0.00001 0.00000 0.00001 2.94970 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79966 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74578 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62077 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 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-0.00003 3.06654 D55 -2.48423 0.00000 -0.00002 -0.00000 -0.00003 -2.48426 D56 0.52016 -0.00000 -0.00001 -0.00000 -0.00002 0.52014 D57 1.22946 -0.00000 -0.00004 -0.00000 -0.00004 1.22942 D58 -2.04933 -0.00000 -0.00003 -0.00000 -0.00003 -2.04937 D59 -0.20648 -0.00000 -0.00001 -0.00000 -0.00001 -0.20650 D60 -2.55850 0.00000 -0.00001 0.00000 -0.00001 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03008 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21000 0.00000 -0.00001 0.00000 -0.00001 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83374 -0.00000 -0.00001 -0.00000 -0.00001 -2.83375 D68 0.50803 -0.00000 -0.00002 -0.00000 -0.00002 0.50801 D69 0.50610 -0.00000 -0.00001 -0.00000 -0.00001 0.50609 D70 -2.43532 -0.00000 -0.00001 -0.00000 -0.00002 -2.43534 D71 -0.27036 0.00000 0.00001 0.00000 0.00001 -0.27035 D72 2.65603 0.00000 0.00001 0.00000 0.00002 2.65605 D73 2.74672 -0.00000 0.00001 0.00000 0.00001 2.74673 D74 -0.25210 -0.00000 0.00000 -0.00000 0.00000 -0.25210 D75 -0.11273 -0.00000 0.00001 -0.00000 0.00001 -0.11272 D76 3.01563 -0.00000 0.00000 -0.00000 0.00000 3.01563 D77 1.20683 0.00000 0.00001 -0.00000 0.00001 1.20684 D78 -1.94800 0.00000 0.00001 -0.00000 0.00001 -1.94799 D79 -2.73003 0.00000 0.00001 -0.00000 0.00001 -2.73003 D80 0.39832 0.00000 0.00001 -0.00000 0.00000 0.39833 D81 0.00815 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06009 -0.00000 0.00000 -0.00000 0.00000 -3.06009 D86 0.08282 0.00000 0.00000 -0.00000 0.00000 0.08282 D87 0.08770 0.00000 0.00000 -0.00000 0.00000 0.08770 D88 -3.05258 0.00000 0.00000 -0.00000 0.00000 -3.05257 D89 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 0.00000 0.00000 0.00000 0.01179 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 -0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.044920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646935 5.300937 7.296880 2 9 0 -1.111847 7.920880 3.842883 3 9 0 3.888531 9.620324 3.883627 4 8 0 3.115300 5.624540 4.903757 5 1 0 3.257239 5.387639 3.965622 6 7 0 5.256039 7.457438 0.950125 7 7 0 4.349335 6.053432 2.457865 8 7 0 4.951168 7.088695 3.082006 9 7 0 2.054264 7.542680 8.479326 10 7 0 -0.391001 9.413493 15.446514 11 6 0 4.555414 6.320504 1.180830 12 6 0 5.483274 7.914965 2.169703 13 6 0 4.939544 7.173743 4.534413 14 6 0 3.539840 6.927045 5.063273 15 6 0 2.419477 8.005372 4.927424 16 6 0 1.063618 7.509125 4.595360 17 6 0 0.117120 8.359817 4.155087 18 6 0 0.345503 9.791157 4.256640 19 6 0 1.633106 10.179867 4.202757 20 6 0 2.658684 9.344423 4.365310 21 6 0 3.075539 7.577845 6.296610 22 6 0 2.296282 6.917814 7.364831 23 6 0 1.009142 5.522554 8.872329 24 6 0 1.323799 6.765006 9.351212 25 6 0 0.953309 7.318350 10.667588 26 6 0 0.295842 6.536069 11.626629 27 6 0 -0.053125 7.070045 12.856696 28 6 0 0.257732 8.404735 13.144186 29 6 0 0.917553 9.195924 12.197665 30 6 0 1.260852 8.651220 10.969329 31 6 0 -0.101649 8.963459 14.419487 32 1 0 4.187294 5.673294 0.398034 33 1 0 6.011075 8.818775 2.437573 34 1 0 0.834585 6.458319 4.722741 35 1 0 -0.486006 10.427076 4.555341 36 1 0 3.702734 8.371900 6.689566 37 1 0 0.445202 4.733808 9.348260 38 1 0 0.056513 5.499027 11.418393 39 1 0 -0.561441 6.461189 13.595688 40 1 0 1.156010 10.228413 12.427126 41 1 0 1.771332 9.254549 10.228318 42 1 0 5.326020 8.148710 4.820256 43 1 0 5.584861 6.391841 4.943736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138586 0.000000 3 F 5.944085 5.281435 0.000000 4 O 2.826279 4.926195 4.195812 0.000000 5 H 3.701065 5.051860 4.280289 0.977940 0.000000 6 N 7.612977 7.009479 3.892761 4.855253 4.168031 7 N 5.593325 5.935499 3.868831 2.772937 1.977191 8 N 5.646166 6.166978 2.860234 2.972025 2.558077 9 N 2.567004 5.627068 5.366711 4.194014 5.144402 10 N 9.353226 11.721423 12.331160 11.738826 12.701498 11 C 6.848710 6.462629 4.317251 4.051972 3.211005 12 C 6.916544 6.804056 2.896375 4.281168 3.816796 13 C 4.688273 6.136429 2.741151 2.421634 2.518698 14 C 3.349077 4.910728 2.960895 1.379202 1.911668 15 C 3.677650 3.695080 2.419856 2.480542 2.911946 16 C 3.537592 2.338464 3.597757 2.802886 3.115966 17 C 4.644130 1.341826 3.985739 4.126904 4.327827 18 C 5.576635 2.406866 3.566703 5.044922 5.287142 19 C 5.777347 3.573136 2.345608 4.841415 5.065519 20 C 5.095833 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865455 3.264225 2.399379 3.203673 22 C 1.743720 5.002559 4.685893 2.898315 3.849610 23 C 1.714040 5.962037 7.068928 4.493981 5.398881 24 C 2.543265 6.132708 6.680208 4.928488 5.885569 25 C 3.989078 7.155732 7.741882 6.384743 7.345209 26 C 4.700822 8.030317 9.076019 7.346920 8.293358 27 C 6.077129 9.115570 10.127020 8.682029 9.635362 28 C 6.764203 9.414038 10.020894 9.154226 10.116618 29 C 6.302429 8.691754 8.839121 8.413440 9.367161 30 C 4.986015 7.546478 7.619123 7.027869 7.980504 31 C 8.197753 10.675768 11.285272 10.585191 11.547810 32 H 7.361124 6.708168 5.274245 4.631748 3.697875 33 H 7.418475 7.315540 2.690492 4.966962 4.657385 34 H 2.936943 2.588790 4.475374 2.435080 2.754785 35 H 6.192154 2.679607 4.498736 6.012915 6.305202 36 H 3.745124 5.611347 3.076747 3.328991 4.064991 37 H 2.444169 6.549122 8.099183 5.260840 6.108015 38 H 4.422166 8.038581 9.404368 7.198084 8.111773 39 H 6.774813 9.876783 11.140310 9.474601 10.415038 40 H 7.130248 9.173718 8.990429 9.035239 9.972227 41 H 4.923398 7.131983 6.698614 6.582869 7.508813 42 H 5.270592 6.515620 2.260375 3.356440 3.554401 43 H 4.715360 6.956704 3.797955 2.586326 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613865 6.142411 0.000000 10 N 15.679939 14.229048 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412441 12 C 1.322247 2.198672 1.340954 7.190831 14.595424 13 C 3.609401 2.432180 1.454941 4.901356 12.349297 14 C 4.488278 2.864723 2.437908 3.775627 11.377417 15 C 4.915813 3.692309 3.264249 3.600482 10.978745 16 C 5.555790 4.181371 4.192857 4.008452 11.112608 17 C 6.123280 5.109953 5.112267 4.808252 11.351861 18 C 6.363384 5.765142 5.467652 5.080018 11.220443 19 C 5.578251 5.239276 4.671291 5.041940 11.450170 20 C 4.687265 4.162604 3.462754 4.531747 11.493408 21 C 5.775290 4.322309 3.753788 2.410080 9.955262 22 C 7.085182 5.388924 5.041845 1.300434 8.874880 23 C 9.194630 7.251487 7.177757 2.308169 7.766577 24 C 9.301626 7.561643 7.250208 1.377876 6.863507 25 C 10.628354 8.973994 8.577684 2.459861 5.388407 26 C 11.808480 10.036432 9.746180 3.743104 4.831444 27 C 13.042382 11.338026 10.981250 4.881172 3.508998 28 C 13.212705 11.681922 11.180687 5.072631 2.595989 29 C 12.179982 10.794262 10.188508 4.225089 3.509226 30 C 10.852239 9.419780 8.847021 2.838746 4.832686 31 C 14.573834 13.090452 12.553253 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564560 16.168074 33 H 2.153095 3.226285 2.128820 7.334000 14.511127 34 H 5.897468 4.200841 4.476119 4.095776 11.190818 35 H 7.401852 6.848992 6.548157 5.492755 10.938648 36 H 6.015827 4.868335 4.027367 2.570661 9.722537 37 H 10.054402 8.028774 8.069397 3.351700 7.732230 38 H 11.851374 9.951219 9.796940 4.099469 5.634631 39 H 13.955137 12.179207 11.887814 5.847110 3.488654 40 H 12.498403 11.270047 10.563726 4.858513 3.489131 41 H 10.072619 8.790517 8.116160 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132656 43 H 4.146390 2.796534 2.086434 5.127372 12.455908 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622937 1.516485 0.000000 15 C 4.630116 4.123112 2.682686 1.560915 0.000000 16 C 5.026378 5.057853 3.890887 2.586394 1.481513 17 C 5.718693 5.738924 4.980606 3.820033 2.454177 18 C 6.263337 5.854237 5.294642 4.365499 2.817863 19 C 5.706716 4.907839 4.480994 3.867424 2.423211 20 C 4.783574 3.852577 3.153216 2.665953 1.471819 21 C 5.471941 4.789802 2.596758 1.469774 1.577298 22 C 6.610773 6.175806 3.881185 2.616044 2.671874 23 C 8.507169 8.406348 6.082105 4.783924 4.869877 24 C 8.797503 8.378408 6.036740 4.829443 4.723232 25 C 10.196540 9.648346 7.316202 6.184788 5.964154 26 C 11.282957 10.874017 8.501183 7.331713 7.179695 27 C 12.574827 12.065547 9.705560 8.582964 8.358346 28 C 12.881614 12.164927 9.877393 8.846296 8.505752 29 C 11.952938 11.092641 8.887692 7.932449 7.518617 30 C 10.587780 9.787969 7.558033 6.561102 6.185803 31 C 14.280598 13.503626 11.239724 10.244323 9.867790 32 H 1.080353 3.137429 4.463951 4.873966 5.392507 33 H 3.152731 1.080371 2.872464 4.071848 4.445285 34 H 5.138939 5.500012 4.171090 2.766599 2.224219 35 H 7.325788 6.901758 6.326232 5.358698 3.800648 36 H 5.939820 4.879372 2.758616 2.181506 2.210484 37 H 9.279998 9.329181 7.023213 5.722603 5.843346 38 H 11.212610 10.992032 8.604525 7.386498 7.348336 39 H 13.428726 13.007889 10.624278 9.478377 9.295654 40 H 12.381715 11.370663 9.270440 8.414749 7.923622 41 H 9.910437 8.972975 6.840166 5.934862 5.484525 42 H 4.145069 2.665483 1.087028 2.177605 2.912048 43 H 3.901834 3.166305 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734950 4.063660 3.638042 2.650375 22 C 3.088539 4.138910 4.660739 4.591242 3.875164 23 C 4.716131 5.576571 6.321865 6.624560 6.135218 24 C 4.820740 5.567694 6.005774 6.185752 5.770142 25 C 6.076225 6.648048 6.898149 7.102425 6.836080 26 C 7.139681 7.692980 8.056972 8.377315 8.136131 27 C 8.348028 8.798323 9.029081 9.349065 9.199475 28 C 8.633307 8.990312 8.995463 9.219105 9.149659 29 C 7.788560 8.125444 7.983823 8.086947 8.024923 30 C 6.478485 6.915703 6.870045 6.947074 6.785834 31 C 9.999320 10.284462 10.206297 10.434107 10.433171 32 H 5.544833 6.156230 6.826785 6.427207 5.617216 33 H 5.554148 6.156233 6.029365 4.912745 3.902692 34 H 1.082994 2.110138 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477788 4.390941 4.382285 3.706254 2.727271 37 H 5.538491 6.342289 7.177139 7.585966 7.140523 38 H 7.183908 7.806626 8.354436 8.744215 8.444190 39 H 9.205698 9.653506 9.956357 10.337879 10.192258 40 H 8.290935 8.543862 8.222223 8.238338 8.248172 41 H 5.939493 6.357760 6.162944 6.097762 5.930459 42 H 4.315984 5.255441 5.274548 4.259638 2.958275 43 H 4.670260 5.864392 6.283178 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297341 7.325368 9.051908 9.463130 10.891676 33 H 5.004942 6.456873 8.791501 8.601566 9.775757 34 H 2.958425 3.054232 4.257371 4.664347 6.007907 35 H 4.882083 5.286707 6.702700 6.299724 7.006809 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143583 6.476992 6.201772 7.348564 43 H 3.087648 4.117414 6.093169 6.141803 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915079 13.234437 13.614941 12.740935 11.365931 33 H 11.059538 12.181572 12.161577 11.015699 9.766451 34 H 6.925312 8.205087 8.662681 7.960895 6.634032 35 H 8.108904 8.964905 8.855014 7.867073 6.880728 36 H 6.273100 7.337220 7.316505 6.226990 4.935300 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730523 9.748892 8.657794 7.388451 43 H 8.523824 9.739701 9.983858 9.070068 7.753039 31 32 33 34 35 31 C 0.000000 32 H 15.027354 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058785 5.528111 6.131052 0.000000 35 H 9.979544 7.856295 7.020230 4.186050 0.000000 36 H 8.635679 6.862991 4.858763 3.969442 5.130712 37 H 6.626186 9.746406 9.768496 4.951867 7.500168 38 H 4.586270 11.770388 11.275312 6.808626 8.466491 39 H 2.674212 14.048108 13.162816 8.982098 9.872275 40 H 2.674194 13.215023 11.195977 8.583383 8.043673 41 H 4.599858 10.737632 8.880373 6.245621 6.217159 42 H 11.057515 5.194269 2.568164 4.799992 6.248262 43 H 11.346342 4.809669 3.514615 4.755878 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626472 2.241002 0.000000 39 H 8.338377 4.694445 2.459316 0.000000 40 H 6.546147 6.338402 4.959185 4.301993 0.000000 41 H 4.127003 4.792726 4.296606 4.958213 2.482295 42 H 2.485798 7.482430 8.850081 10.701314 8.920685 43 H 3.242060 6.968860 8.560428 10.613110 9.504479 41 42 43 41 H 0.000000 42 H 6.565502 0.000000 43 H 7.117928 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4046010048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000010 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000153 -0.000001021 2 9 0.000000164 0.000001422 -0.000000072 3 9 0.000000262 0.000001257 0.000001018 4 8 0.000000080 0.000000873 -0.000000841 5 1 0.000000120 0.000001255 -0.000000863 6 7 0.000000423 0.000002499 0.000000123 7 7 0.000000219 0.000001920 -0.000000540 8 7 0.000000252 0.000001627 -0.000000072 9 7 -0.000000073 -0.000000689 -0.000000045 10 7 -0.000000525 -0.000003689 0.000000646 11 6 0.000000348 0.000002439 -0.000000432 12 6 0.000000336 0.000002010 0.000000435 13 6 0.000000102 0.000001005 0.000000062 14 6 0.000000093 0.000000761 -0.000000207 15 6 0.000000177 0.000000898 0.000000310 16 6 0.000000136 0.000001038 -0.000000142 17 6 0.000000321 0.000001303 0.000000157 18 6 0.000000316 0.000001319 0.000000863 19 6 0.000000142 0.000001034 0.000001122 20 6 0.000000219 0.000001195 0.000000743 21 6 0.000000051 0.000000267 0.000000016 22 6 -0.000000060 -0.000000178 -0.000000295 23 6 -0.000000206 -0.000000850 -0.000000939 24 6 -0.000000221 -0.000001070 -0.000000451 25 6 -0.000000264 -0.000001626 -0.000000206 26 6 -0.000000372 -0.000002049 -0.000000566 27 6 -0.000000415 -0.000002514 -0.000000358 28 6 -0.000000399 -0.000002689 0.000000241 29 6 -0.000000325 -0.000002300 0.000000670 30 6 -0.000000228 -0.000001738 0.000000423 31 6 -0.000000437 -0.000003269 0.000000376 32 1 0.000000381 0.000002813 -0.000000703 33 1 0.000000339 0.000001850 0.000000803 34 1 0.000000113 0.000001005 -0.000000603 35 1 0.000000260 0.000001101 0.000001106 36 1 0.000000038 0.000000028 0.000000448 37 1 -0.000000245 -0.000001036 -0.000001383 38 1 -0.000000368 -0.000001920 -0.000001063 39 1 -0.000000482 -0.000002870 -0.000000693 40 1 -0.000000288 -0.000002413 0.000001084 41 1 -0.000000169 -0.000001445 0.000000706 42 1 0.000000158 0.000000809 0.000000445 43 1 0.000000106 0.000000766 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000024 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 57 DE= 0.00D+00 DEPred=-5.04D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00170 0.00259 0.00383 0.00794 Eigenvalues --- 0.01169 0.01489 0.01543 0.01711 0.01794 Eigenvalues --- 0.01810 0.01880 0.01930 0.01997 0.02078 Eigenvalues --- 0.02098 0.02144 0.02148 0.02173 0.02177 Eigenvalues --- 0.02192 0.02205 0.02216 0.02242 0.02356 Eigenvalues --- 0.02450 0.02498 0.02532 0.02582 0.02700 Eigenvalues --- 0.03192 0.03342 0.04312 0.05143 0.05785 Eigenvalues --- 0.05897 0.05990 0.06657 0.06678 0.07333 Eigenvalues --- 0.08015 0.08563 0.09146 0.10022 0.12560 Eigenvalues --- 0.12965 0.14180 0.15833 0.15882 0.15965 Eigenvalues --- 0.15985 0.16001 0.16006 0.16028 0.16108 Eigenvalues --- 0.16385 0.16963 0.18091 0.19640 0.21160 Eigenvalues --- 0.21999 0.22445 0.22769 0.22871 0.23776 Eigenvalues --- 0.23924 0.24159 0.24593 0.24794 0.25015 Eigenvalues --- 0.25210 0.26022 0.26699 0.27814 0.28243 Eigenvalues --- 0.29345 0.29956 0.30529 0.32064 0.32692 Eigenvalues --- 0.33253 0.33550 0.34297 0.34664 0.34969 Eigenvalues --- 0.35010 0.35261 0.35297 0.35368 0.35427 Eigenvalues --- 0.35452 0.35512 0.35582 0.35680 0.35936 Eigenvalues --- 0.36092 0.36309 0.38238 0.40173 0.41909 Eigenvalues --- 0.42514 0.43680 0.45774 0.45809 0.46582 Eigenvalues --- 0.46625 0.47728 0.48195 0.49348 0.50164 Eigenvalues --- 0.50799 0.51114 0.51937 0.52227 0.53851 Eigenvalues --- 0.55099 0.56284 0.56931 0.58817 0.62396 Eigenvalues --- 0.65496 0.67826 1.29873 Eigenvalue 1 is 7.56D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50425 0.49998 0.48171 0.47743 0.06290 D83 D90 D4 D99 D76 1 0.06210 0.05865 -0.04996 -0.04912 -0.04282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.93994475D-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: 0.36892 0.63108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 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0.00001 -0.86411 D37 2.91928 -0.00000 -0.00001 0.00002 0.00001 2.91929 D38 1.61520 -0.00000 -0.00001 0.00002 0.00001 1.61521 D39 -0.03993 -0.00000 0.00000 -0.00001 -0.00000 -0.03993 D40 -2.56013 0.00000 -0.00000 0.00000 0.00000 -2.56012 D41 2.45096 0.00000 0.00001 -0.00001 -0.00001 2.45095 D42 -0.06924 0.00000 0.00000 -0.00001 -0.00000 -0.06925 D43 0.07406 0.00000 -0.00000 0.00000 0.00000 0.07406 D44 2.66947 0.00000 -0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 0.00000 0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 -0.00002 0.00003 0.00001 -2.87007 D48 0.28659 -0.00000 -0.00002 0.00003 0.00001 0.28660 D49 -0.28107 -0.00000 -0.00001 0.00002 0.00001 -0.28106 D50 2.87560 -0.00000 -0.00001 0.00002 0.00001 2.87561 D51 2.29941 -0.00000 -0.00002 0.00004 0.00002 2.29943 D52 -0.82710 -0.00000 -0.00002 0.00003 0.00002 -0.82709 D53 0.06214 -0.00000 0.00002 -0.00004 -0.00002 0.06212 D54 3.06654 0.00000 0.00002 -0.00003 -0.00001 3.06653 D55 -2.48426 0.00000 0.00002 -0.00003 -0.00001 -2.48427 D56 0.52014 0.00000 0.00001 -0.00002 -0.00001 0.52013 D57 1.22942 -0.00000 0.00003 -0.00005 -0.00002 1.22940 D58 -2.04937 0.00000 0.00002 -0.00003 -0.00002 -2.04938 D59 -0.20650 -0.00000 0.00001 -0.00002 -0.00001 -0.20650 D60 -2.55851 -0.00000 0.00001 -0.00001 -0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00001 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00001 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00001 -0.00001 -0.00001 -2.83376 D68 0.50801 0.00000 0.00001 -0.00002 -0.00001 0.50800 D69 0.50609 0.00000 0.00001 -0.00001 -0.00000 0.50608 D70 -2.43534 0.00000 0.00001 -0.00002 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00001 0.00001 0.00000 -0.27034 D72 2.65605 -0.00000 -0.00001 0.00002 0.00001 2.65606 D73 2.74673 -0.00000 -0.00001 0.00002 0.00001 2.74674 D74 -0.25210 -0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11272 0.00000 -0.00000 0.00002 0.00002 -0.11271 D76 3.01563 -0.00000 -0.00000 0.00002 0.00001 3.01564 D77 1.20684 0.00000 -0.00001 0.00002 0.00002 1.20686 D78 -1.94799 -0.00000 -0.00001 0.00002 0.00001 -1.94798 D79 -2.73003 0.00000 -0.00000 0.00002 0.00001 -2.73001 D80 0.39833 -0.00000 -0.00000 0.00001 0.00001 0.39834 D81 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 0.00000 -0.00000 -0.00000 0.00317 D85 -3.06009 -0.00000 -0.00000 -0.00004 -0.00004 -3.06013 D86 0.08282 -0.00000 -0.00000 -0.00003 -0.00004 0.08279 D87 0.08770 -0.00000 -0.00000 -0.00004 -0.00004 0.08766 D88 -3.05257 -0.00000 -0.00000 -0.00003 -0.00004 -3.05261 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 -0.00000 -0.00000 0.01178 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00000 0.00000 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.595786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646969 5.300921 7.296896 2 9 0 -1.111838 7.920860 3.842881 3 9 0 3.888538 9.620326 3.883654 4 8 0 3.115308 5.624536 4.903760 5 1 0 3.257240 5.387639 3.965622 6 7 0 5.256011 7.457462 0.950120 7 7 0 4.349315 6.053449 2.457856 8 7 0 4.951160 7.088702 3.082001 9 7 0 2.054270 7.542676 8.479329 10 7 0 -0.391025 9.413510 15.446500 11 6 0 4.555382 6.320530 1.180822 12 6 0 5.483261 7.914978 2.169699 13 6 0 4.939549 7.173740 4.534408 14 6 0 3.539848 6.927041 5.063277 15 6 0 2.419481 8.005368 4.927433 16 6 0 1.063625 7.509116 4.595370 17 6 0 0.117127 8.359803 4.155086 18 6 0 0.345506 9.791144 4.256630 19 6 0 1.633108 10.179862 4.202755 20 6 0 2.658685 9.344419 4.365320 21 6 0 3.075551 7.577838 6.296615 22 6 0 2.296297 6.917806 7.364838 23 6 0 1.009171 5.522540 8.872343 24 6 0 1.323811 6.765000 9.351219 25 6 0 0.953312 7.318348 10.667590 26 6 0 0.295814 6.536080 11.626619 27 6 0 -0.053160 7.070061 12.856682 28 6 0 0.257721 8.404744 13.144180 29 6 0 0.917573 9.195920 12.197671 30 6 0 1.260879 8.651212 10.969339 31 6 0 -0.101667 8.963472 14.419477 32 1 0 4.187250 5.673330 0.398024 33 1 0 6.011070 8.818782 2.437571 34 1 0 0.834593 6.458311 4.722759 35 1 0 -0.486009 10.427061 4.555316 36 1 0 3.702746 8.371895 6.689569 37 1 0 0.445243 4.733789 9.348280 38 1 0 0.056462 5.499045 11.418376 39 1 0 -0.561501 6.461214 13.595665 40 1 0 1.156047 10.228403 12.427137 41 1 0 1.771382 9.254532 10.228336 42 1 0 5.326030 8.148703 4.820256 43 1 0 5.584866 6.391832 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138610 0.000000 3 F 5.944082 5.281439 0.000000 4 O 2.826278 4.926188 4.195812 0.000000 5 H 3.701065 5.051843 4.280292 0.977940 0.000000 6 N 7.612978 7.009444 3.892761 4.855255 4.168034 7 N 5.593325 5.935462 3.868828 2.772937 1.977192 8 N 5.646165 6.166958 2.860233 2.972026 2.558079 9 N 2.567003 5.627069 5.366693 4.194015 5.144402 10 N 9.353227 11.721414 12.331133 11.738828 12.701497 11 C 6.848711 6.462584 4.317248 4.051973 3.211008 12 C 6.916544 6.804035 2.896376 4.281170 3.816799 13 C 4.688269 6.136422 2.741147 2.421633 2.518697 14 C 3.349076 4.910725 2.960892 1.379202 1.911667 15 C 3.677657 3.695078 2.419854 2.480543 2.911945 16 C 3.537606 2.338463 3.597760 2.802882 3.115958 17 C 4.644152 1.341826 3.985741 4.126898 4.327813 18 C 5.576659 2.406864 3.566703 5.044918 5.287130 19 C 5.777367 3.573139 2.345607 4.841417 5.065515 20 C 5.095840 4.064025 1.349320 3.786285 4.021708 21 C 2.868058 4.865460 3.264213 2.399378 3.203672 22 C 1.743720 5.002567 4.685882 2.898316 3.849609 23 C 1.714040 5.962055 7.068919 4.493981 5.398882 24 C 2.543265 6.132714 6.680193 4.928489 5.885569 25 C 3.989078 7.155733 7.741862 6.384745 7.345209 26 C 4.700823 8.030297 9.075998 7.346924 8.293361 27 C 6.077130 9.115550 10.126997 8.682033 9.635364 28 C 6.764204 9.414032 10.020869 9.154228 10.116618 29 C 6.302430 8.691766 8.839097 8.413440 9.367159 30 C 4.986015 7.546495 7.619101 7.027868 7.980502 31 C 8.197753 10.675760 11.285245 10.585192 11.547810 32 H 7.361125 6.708112 5.274242 4.631749 3.697877 33 H 7.418475 7.315529 2.690496 4.966964 4.657388 34 H 2.936952 2.588789 4.475379 2.435078 2.754780 35 H 6.192186 2.679602 4.498735 6.012915 6.305191 36 H 3.745122 5.611352 3.076729 3.328991 4.064990 37 H 2.444168 6.549147 8.099176 5.260840 6.108015 38 H 4.422167 8.038547 9.404350 7.198091 8.111778 39 H 6.774814 9.876751 11.140287 9.474607 10.415041 40 H 7.130249 9.173740 8.990404 9.035237 9.972224 41 H 4.923399 7.132017 6.698593 6.582866 7.508810 42 H 5.270588 6.515621 2.260372 3.356439 3.554401 43 H 4.715353 6.956695 3.797952 2.586321 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613861 6.142411 0.000000 10 N 15.679929 14.229044 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412431 12 C 1.322247 2.198672 1.340954 7.190828 14.595420 13 C 3.609401 2.432179 1.454941 4.901361 12.349305 14 C 4.488277 2.864719 2.437907 3.775627 11.377417 15 C 4.915803 3.692297 3.264244 3.600476 10.978733 16 C 5.555774 4.181350 4.192846 4.008446 11.112594 17 C 6.123247 5.109919 5.112248 4.808253 11.351853 18 C 6.363344 5.765106 5.467632 5.080026 11.220440 19 C 5.578219 5.239250 4.671277 5.041945 11.450162 20 C 4.687248 4.162587 3.462745 4.531740 11.493392 21 C 5.775285 4.322304 3.753786 2.410080 9.955261 22 C 7.085178 5.388921 5.041845 1.300434 8.874880 23 C 9.194629 7.251487 7.177758 2.308169 7.766578 24 C 9.301621 7.561641 7.250209 1.377876 6.863507 25 C 10.628349 8.973992 8.577685 2.459861 5.388407 26 C 11.808477 10.036434 9.746186 3.743106 4.831444 27 C 13.042377 11.338027 10.981255 4.881173 3.508998 28 C 13.212697 11.681920 11.180688 5.072631 2.595989 29 C 12.179971 10.794256 10.188505 4.225087 3.509226 30 C 10.852229 9.419774 8.847017 2.838745 4.832686 31 C 14.573825 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564552 16.168061 33 H 2.153095 3.226285 2.128820 7.333999 14.511125 34 H 5.897462 4.200830 4.476115 4.095763 11.190798 35 H 7.401808 6.848955 6.548138 5.492775 10.938657 36 H 6.015821 4.868330 4.027365 2.570664 9.722539 37 H 10.054401 8.028774 8.069396 3.351700 7.732233 38 H 11.851376 9.951224 9.796950 4.099471 5.634631 39 H 13.955134 12.179210 11.887822 5.847112 3.488654 40 H 12.498390 11.270038 10.563720 4.858510 3.489131 41 H 10.072607 8.790508 8.116152 2.463636 5.650709 42 H 3.932006 3.305298 2.070184 4.945755 12.132663 43 H 4.146391 2.796535 2.086435 5.127385 12.455930 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058648 3.622937 1.516485 0.000000 15 C 4.630102 4.123107 2.682688 1.560918 0.000000 16 C 5.026355 5.057844 3.890884 2.586393 1.481511 17 C 5.718652 5.738904 4.980601 3.820031 2.454176 18 C 6.263291 5.854213 5.294639 4.365500 2.817862 19 C 5.706681 4.907820 4.480995 3.867428 2.423214 20 C 4.783554 3.852568 3.153217 2.665954 1.471818 21 C 5.471935 4.789799 2.596759 1.469773 1.577299 22 C 6.610769 6.175805 3.881187 2.616044 2.671874 23 C 8.507167 8.406347 6.082105 4.783924 4.869879 24 C 8.797499 8.378406 6.036745 4.829443 4.723228 25 C 10.196534 9.648344 7.316208 6.184788 5.964147 26 C 11.282954 10.874019 8.501196 7.331716 7.179684 27 C 12.574823 12.065548 9.705572 8.582967 8.358334 28 C 12.881606 12.164924 9.877401 8.846296 8.505742 29 C 11.952928 11.092635 8.887694 7.932447 7.518611 30 C 10.587771 9.787963 7.558033 6.561100 6.185799 31 C 14.280590 13.503623 11.239732 10.244323 9.867779 32 H 1.080353 3.137429 4.463951 4.873962 5.392490 33 H 3.152731 1.080371 2.872464 4.071849 4.445286 34 H 5.138928 5.500010 4.171088 2.766598 2.224218 35 H 7.325738 6.901733 6.326233 5.358703 3.800651 36 H 5.939813 4.879368 2.758618 2.181505 2.210483 37 H 9.279998 9.329181 7.023212 5.722602 5.843349 38 H 11.212611 10.992038 8.604543 7.386503 7.348324 39 H 13.428723 13.007893 10.624293 9.478380 9.295639 40 H 12.381702 11.370653 9.270438 8.414745 7.923618 41 H 9.910426 8.972964 6.840160 5.934857 5.484526 42 H 4.145069 2.665484 1.087028 2.177605 2.912054 43 H 3.901836 3.166305 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758866 2.369195 1.346077 0.000000 20 C 2.442432 2.733712 2.358427 1.332742 0.000000 21 C 2.635679 3.734955 4.063670 3.638052 2.650375 22 C 3.088540 4.138919 4.660753 4.591253 3.875163 23 C 4.716137 5.576587 6.321886 6.624575 6.135219 24 C 4.820736 5.567700 6.005786 6.185760 5.770137 25 C 6.076217 6.648048 6.898156 7.102427 6.836071 26 C 7.139663 7.692965 8.056963 8.377306 8.136117 27 C 8.348009 8.798307 9.029071 9.349054 9.199459 28 C 8.633295 8.990307 8.995464 9.219101 9.149645 29 C 7.788557 8.125453 7.983839 8.086953 8.024914 30 C 6.478485 6.915716 6.870067 6.947084 6.785829 31 C 9.999307 10.284455 10.206296 10.434101 10.433156 32 H 5.544805 6.156180 6.826729 6.427165 5.617191 33 H 5.554145 6.156223 6.029351 4.912735 3.902690 34 H 1.082994 2.110138 3.400626 3.841611 3.432884 35 H 3.304145 2.190323 1.088587 2.162421 3.331263 36 H 3.477789 4.390947 4.382297 3.706264 2.727270 37 H 5.538500 6.342311 7.177164 7.585984 7.140527 38 H 7.183883 7.806601 8.354416 8.744201 8.444174 39 H 9.205674 9.653482 9.956338 10.337863 10.192239 40 H 8.290937 8.543878 8.222248 8.238350 8.248166 41 H 5.939504 6.357789 6.162983 6.097785 5.930460 42 H 4.315987 5.255444 5.274553 4.259647 2.958282 43 H 4.670255 5.864386 6.283176 5.524001 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401423 27 C 7.285681 5.975239 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126354 4.131490 3.774829 2.485975 1.400777 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297334 7.325362 9.051906 9.463124 10.891667 33 H 5.004941 6.456873 8.791501 8.601566 9.775757 34 H 2.958421 3.054226 4.257369 4.664336 6.007892 35 H 4.882101 5.286731 6.702732 6.299749 7.006828 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298310 4.843647 2.718546 2.735316 2.162842 39 H 8.231107 6.870130 5.065362 4.654247 3.406312 40 H 6.949337 6.155249 5.899431 4.635147 3.406689 41 H 4.468846 3.733021 4.043198 2.677205 2.147321 42 H 2.751396 4.143584 6.476991 6.201775 7.348568 43 H 3.087652 4.117420 6.093171 6.141814 7.421078 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915073 13.234428 13.614930 12.740922 11.365920 33 H 11.059542 12.181575 12.161576 11.015693 9.766445 34 H 6.925287 8.205062 8.662662 7.960885 6.634025 35 H 8.108903 8.964903 8.855027 7.867105 6.880767 36 H 6.273106 7.337226 7.316507 6.226989 4.935297 37 H 2.908850 4.244462 5.283932 5.315331 4.317325 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615695 9.730534 9.748899 8.657795 7.388450 43 H 8.523850 9.739727 9.983878 9.070079 7.753047 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058765 5.528095 6.131054 0.000000 35 H 9.979554 7.856232 7.020216 4.186049 0.000000 36 H 8.635682 6.862983 4.858761 3.969439 5.130733 37 H 6.626188 9.746406 9.768495 4.951869 7.500205 38 H 4.586269 11.770384 11.275321 6.808595 8.466476 39 H 2.674212 14.048100 13.162821 8.982068 9.872262 40 H 2.674194 13.215008 11.195968 8.583377 8.043717 41 H 4.599858 10.737619 8.880363 6.245623 6.217219 42 H 11.057522 5.194269 2.568166 4.799994 6.248273 43 H 11.346363 4.809671 3.514615 4.755874 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626482 2.240997 0.000000 39 H 8.338385 4.694445 2.459315 0.000000 40 H 6.546143 6.338406 4.959185 4.301993 0.000000 41 H 4.126995 4.792730 4.296607 4.958212 2.482295 42 H 2.485799 7.482427 8.850097 10.701329 8.920681 43 H 3.242069 6.968858 8.560461 10.613142 9.504485 41 42 43 41 H 0.000000 42 H 6.565494 0.000000 43 H 7.117926 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051733849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000046 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. 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 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2229 2136. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000123 -0.000000192 -0.000001099 2 9 0.000000181 0.000001441 -0.000000102 3 9 0.000000221 0.000001219 0.000001071 4 8 0.000000047 0.000000774 -0.000000849 5 1 0.000000100 0.000001300 -0.000000855 6 7 0.000000486 0.000002567 0.000000106 7 7 0.000000259 0.000001846 -0.000000568 8 7 0.000000146 0.000001678 -0.000000150 9 7 -0.000000069 -0.000000731 0.000000025 10 7 -0.000000503 -0.000003728 0.000000593 11 6 0.000000289 0.000002393 -0.000000267 12 6 0.000000349 0.000002008 0.000000411 13 6 0.000000143 0.000000920 0.000000085 14 6 0.000000094 0.000001015 -0.000000317 15 6 0.000000251 0.000000524 0.000000474 16 6 0.000000044 0.000001165 -0.000000122 17 6 0.000000276 0.000001004 0.000000205 18 6 0.000000254 0.000001639 0.000000860 19 6 0.000000184 0.000000730 0.000001154 20 6 0.000000428 0.000001486 0.000000589 21 6 -0.000000124 0.000000344 -0.000000049 22 6 0.000000025 -0.000000132 -0.000000289 23 6 -0.000000242 -0.000000749 -0.000000963 24 6 -0.000000201 -0.000001061 -0.000000347 25 6 -0.000000305 -0.000001619 -0.000000191 26 6 -0.000000233 -0.000002024 -0.000000734 27 6 -0.000000460 -0.000002801 -0.000000394 28 6 -0.000000363 -0.000002819 0.000000043 29 6 -0.000000181 -0.000002086 0.000000392 30 6 -0.000000307 -0.000001881 0.000000337 31 6 -0.000000568 -0.000003027 0.000000899 32 1 0.000000441 0.000002792 -0.000000703 33 1 0.000000320 0.000001861 0.000000801 34 1 0.000000141 0.000000979 -0.000000597 35 1 0.000000260 0.000001118 0.000001147 36 1 0.000000061 0.000000022 0.000000438 37 1 -0.000000269 -0.000001040 -0.000001402 38 1 -0.000000322 -0.000001901 -0.000001017 39 1 -0.000000458 -0.000002887 -0.000000617 40 1 -0.000000328 -0.000002364 0.000001115 41 1 -0.000000213 -0.000001423 0.000000725 42 1 0.000000123 0.000000853 0.000000459 43 1 0.000000146 0.000000784 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001085 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 0.000000079 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 58 DE= -1.73D-11 DEPred=-6.60D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00117 0.00239 0.00321 0.00816 Eigenvalues --- 0.01147 0.01465 0.01535 0.01687 0.01757 Eigenvalues --- 0.01806 0.01876 0.01929 0.01996 0.02076 Eigenvalues --- 0.02097 0.02140 0.02147 0.02168 0.02179 Eigenvalues --- 0.02190 0.02205 0.02216 0.02242 0.02355 Eigenvalues --- 0.02447 0.02500 0.02533 0.02565 0.02703 Eigenvalues --- 0.03208 0.03303 0.04295 0.05084 0.05779 Eigenvalues --- 0.05891 0.05975 0.06662 0.06718 0.07337 Eigenvalues --- 0.07784 0.08485 0.09123 0.09863 0.12375 Eigenvalues --- 0.12915 0.13622 0.15774 0.15865 0.15956 Eigenvalues --- 0.15981 0.15999 0.16006 0.16025 0.16112 Eigenvalues --- 0.16365 0.16898 0.18059 0.19287 0.21118 Eigenvalues --- 0.21981 0.22254 0.22734 0.22851 0.23775 Eigenvalues --- 0.23901 0.24153 0.24594 0.24743 0.24947 Eigenvalues --- 0.25102 0.25995 0.26706 0.27763 0.28144 Eigenvalues --- 0.29487 0.29767 0.30645 0.31990 0.32685 Eigenvalues --- 0.33272 0.33718 0.34250 0.34663 0.34959 Eigenvalues --- 0.35001 0.35252 0.35282 0.35357 0.35428 Eigenvalues --- 0.35452 0.35511 0.35581 0.35674 0.35937 Eigenvalues --- 0.36095 0.36352 0.38172 0.40107 0.41901 Eigenvalues --- 0.42511 0.43752 0.45592 0.45800 0.46462 Eigenvalues --- 0.46543 0.47610 0.48135 0.49182 0.49861 Eigenvalues --- 0.50602 0.51092 0.51978 0.52252 0.53599 Eigenvalues --- 0.55099 0.55750 0.56828 0.58814 0.62101 Eigenvalues --- 0.65166 0.67422 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.28156589D-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: 0.06112 0.93888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79966 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 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 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 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1.97949 A22 2.00579 0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 0.00000 0.00000 0.00000 0.00001 2.03196 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 -0.00000 -0.00000 1.94752 A29 2.07652 0.00000 -0.00000 -0.00000 -0.00000 2.07651 A30 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10659 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 -0.00000 -0.00001 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15339 0.00000 0.00001 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2.08746 -0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13765 -0.00000 0.00000 -0.00000 0.00000 3.13765 D3 -0.00906 0.00000 -0.00000 -0.00000 -0.00000 -0.00906 D4 3.13167 0.00000 -0.00000 0.00000 -0.00000 3.13166 D5 -0.89806 -0.00000 0.00000 -0.00000 -0.00000 -0.89806 D6 1.64437 0.00000 0.00000 -0.00000 0.00000 1.64438 D7 2.86392 -0.00000 0.00000 -0.00000 0.00000 2.86393 D8 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 0.00000 0.00001 0.00001 3.13374 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 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D18 -3.13699 -0.00000 -0.00000 -0.00001 -0.00001 -3.13700 D19 0.00011 -0.00000 -0.00000 -0.00001 -0.00001 0.00010 D20 -0.82764 -0.00000 -0.00000 0.00001 0.00000 -0.82763 D21 -2.98091 -0.00000 -0.00000 0.00001 0.00001 -2.98091 D22 1.22530 -0.00000 -0.00000 0.00001 0.00001 1.22531 D23 2.30585 0.00000 -0.00000 0.00002 0.00002 2.30587 D24 0.15258 0.00000 0.00000 0.00002 0.00002 0.15259 D25 -1.92439 0.00000 0.00000 0.00002 0.00002 -1.92437 D26 -0.00557 0.00000 0.00000 -0.00000 -0.00000 -0.00557 D27 -3.13536 0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D28 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 D29 -3.13784 -0.00000 -0.00000 -0.00000 -0.00000 -3.13784 D30 1.20781 -0.00000 -0.00001 -0.00000 -0.00001 1.20780 D31 -1.29197 -0.00000 -0.00001 -0.00001 -0.00002 -1.29199 D32 -2.59605 -0.00000 -0.00001 -0.00001 -0.00001 -2.59607 D33 -2.96638 0.00000 -0.00001 -0.00000 -0.00001 -2.96639 D34 0.81702 -0.00000 -0.00001 -0.00001 -0.00002 0.81700 D35 -0.48706 -0.00000 -0.00001 -0.00001 -0.00002 -0.48708 D36 -0.86411 -0.00000 -0.00001 -0.00000 -0.00001 -0.86412 D37 2.91929 -0.00000 -0.00001 -0.00001 -0.00002 2.91927 D38 1.61521 -0.00000 -0.00001 -0.00001 -0.00002 1.61519 D39 -0.03993 -0.00000 0.00000 0.00000 0.00000 -0.03992 D40 -2.56012 -0.00000 -0.00000 0.00000 0.00000 -2.56012 D41 2.45095 0.00000 0.00001 0.00001 0.00001 2.45096 D42 -0.06925 0.00000 0.00000 0.00000 0.00001 -0.06924 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66947 -0.00000 -0.00000 -0.00000 -0.00000 2.66946 D45 -2.39735 0.00000 0.00000 0.00000 0.00000 -2.39734 D46 0.19806 0.00000 0.00000 -0.00000 -0.00000 0.19806 D47 -2.87007 -0.00000 -0.00001 -0.00001 -0.00002 -2.87010 D48 0.28660 0.00000 -0.00001 -0.00001 -0.00002 0.28658 D49 -0.28106 -0.00000 -0.00001 -0.00001 -0.00002 -0.28108 D50 2.87561 -0.00000 -0.00001 -0.00001 -0.00002 2.87559 D51 2.29943 -0.00000 -0.00001 -0.00001 -0.00003 2.29940 D52 -0.82709 -0.00000 -0.00001 -0.00001 -0.00003 -0.82711 D53 0.06212 0.00000 0.00002 0.00002 0.00004 0.06216 D54 3.06653 0.00000 0.00001 0.00001 0.00003 3.06655 D55 -2.48427 -0.00000 0.00001 0.00002 0.00003 -2.48424 D56 0.52013 0.00000 0.00001 0.00001 0.00002 0.52015 D57 1.22940 -0.00000 0.00002 0.00002 0.00004 1.22944 D58 -2.04938 0.00000 0.00001 0.00002 0.00003 -2.04935 D59 -0.20650 0.00000 0.00001 0.00001 0.00001 -0.20649 D60 -2.55851 0.00000 0.00000 0.00000 0.00001 -2.55850 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00001 -0.21000 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 0.00000 0.00001 0.00001 0.00002 0.50802 D69 0.50608 0.00000 0.00000 0.00001 0.00001 0.50609 D70 -2.43535 0.00000 0.00001 0.00001 0.00002 -2.43533 D71 -0.27034 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65606 -0.00000 -0.00001 -0.00001 -0.00002 2.65604 D73 2.74674 0.00000 -0.00001 -0.00001 -0.00002 2.74672 D74 -0.25209 0.00000 -0.00000 -0.00000 -0.00001 -0.25210 D75 -0.11271 -0.00000 -0.00001 -0.00000 -0.00002 -0.11272 D76 3.01564 -0.00000 -0.00001 -0.00000 -0.00001 3.01563 D77 1.20686 0.00000 -0.00002 -0.00000 -0.00002 1.20684 D78 -1.94798 -0.00000 -0.00001 -0.00000 -0.00002 -1.94800 D79 -2.73001 0.00000 -0.00001 0.00000 -0.00001 -2.73002 D80 0.39834 0.00000 -0.00001 -0.00000 -0.00001 0.39833 D81 0.00815 -0.00000 0.00000 -0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 -0.00000 0.00000 -3.13248 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06013 0.00000 0.00003 -0.00000 0.00003 -3.06010 D86 0.08279 0.00000 0.00003 -0.00000 0.00003 0.08281 D87 0.08766 0.00000 0.00004 -0.00001 0.00003 0.08769 D88 -3.05261 0.00000 0.00003 -0.00001 0.00003 -3.05258 D89 -3.13544 -0.00000 0.00000 -0.00000 0.00000 -3.13544 D90 0.01178 -0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 -0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.163073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646935 5.300939 7.296878 2 9 0 -1.111858 7.920880 3.842899 3 9 0 3.888516 9.620322 3.883599 4 8 0 3.115301 5.624542 4.903755 5 1 0 3.257239 5.387642 3.965619 6 7 0 5.256064 7.457425 0.950126 7 7 0 4.349336 6.053434 2.457865 8 7 0 4.951171 7.088696 3.082007 9 7 0 2.054260 7.542683 8.479323 10 7 0 -0.390994 9.413491 15.446515 11 6 0 4.555428 6.320498 1.180831 12 6 0 5.483292 7.914957 2.169703 13 6 0 4.939542 7.173750 4.534413 14 6 0 3.539837 6.927049 5.063270 15 6 0 2.419473 8.005371 4.927419 16 6 0 1.063613 7.509124 4.595359 17 6 0 0.117110 8.359817 4.155097 18 6 0 0.345493 9.791158 4.256660 19 6 0 1.633095 10.179864 4.202764 20 6 0 2.658676 9.344423 4.365302 21 6 0 3.075535 7.577849 6.296606 22 6 0 2.296279 6.917817 7.364827 23 6 0 1.009142 5.522554 8.872327 24 6 0 1.323796 6.765007 9.351209 25 6 0 0.953307 7.318350 10.667585 26 6 0 0.295835 6.536071 11.626624 27 6 0 -0.053130 7.070047 12.856692 28 6 0 0.257734 8.404735 13.144186 29 6 0 0.917560 9.195922 12.197667 30 6 0 1.260857 8.651219 10.969330 31 6 0 -0.101644 8.963458 14.419488 32 1 0 4.187309 5.673287 0.398035 33 1 0 6.011097 8.818764 2.437573 34 1 0 0.834584 6.458316 4.722733 35 1 0 -0.486011 10.427074 4.555378 36 1 0 3.702729 8.371905 6.689562 37 1 0 0.445205 4.733807 9.348259 38 1 0 0.056500 5.499032 11.418386 39 1 0 -0.561450 6.461193 13.595683 40 1 0 1.156022 10.228409 12.427129 41 1 0 1.771341 9.254547 10.228320 42 1 0 5.326012 8.148720 4.820253 43 1 0 5.584861 6.391854 4.943742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138580 0.000000 3 F 5.944092 5.281430 0.000000 4 O 2.826279 4.926200 4.195812 0.000000 5 H 3.701064 5.051867 4.280283 0.977940 0.000000 6 N 7.612982 7.009519 3.892759 4.855256 4.168034 7 N 5.593323 5.935513 3.868819 2.772935 1.977190 8 N 5.646166 6.166993 2.860230 2.972025 2.558078 9 N 2.567003 5.627056 5.366727 4.194014 5.144402 10 N 9.353226 11.721410 12.331181 11.738826 12.701497 11 C 6.848712 6.462658 4.317241 4.051973 3.211006 12 C 6.916548 6.804088 2.896380 4.281170 3.816798 13 C 4.688272 6.136435 2.741154 2.421635 2.518701 14 C 3.349077 4.910730 2.960898 1.379203 1.911668 15 C 3.677650 3.695081 2.419858 2.480541 2.911944 16 C 3.537591 2.338464 3.597754 2.802887 3.115967 17 C 4.644124 1.341826 3.985736 4.126907 4.327832 18 C 5.576625 2.406867 3.566704 5.044924 5.287147 19 C 5.777339 3.573133 2.345608 4.841413 5.065518 20 C 5.095834 4.064026 1.349320 3.786285 4.021709 21 C 2.868059 4.865450 3.264236 2.399380 3.203674 22 C 1.743720 5.002550 4.685905 2.898316 3.849610 23 C 1.714040 5.962026 7.068939 4.493981 5.398881 24 C 2.543264 6.132694 6.680223 4.928489 5.885569 25 C 3.989078 7.155718 7.741899 6.384743 7.345209 26 C 4.700822 8.030297 9.076034 7.346921 8.293359 27 C 6.077129 9.115552 10.127037 8.682030 9.635362 28 C 6.764203 9.414023 10.020913 9.154226 10.116618 29 C 6.302429 8.691744 8.839141 8.413440 9.367161 30 C 4.986014 7.546469 7.619143 7.027868 7.980504 31 C 8.197753 10.675754 11.285291 10.585191 11.547810 32 H 7.361126 6.708199 5.274232 4.631748 3.697875 33 H 7.418480 7.315574 2.690508 4.966966 4.657388 34 H 2.936947 2.588790 4.475369 2.435080 2.754781 35 H 6.192135 2.679612 4.498736 6.012913 6.305205 36 H 3.745124 5.611342 3.076766 3.328992 4.064992 37 H 2.444169 6.549112 8.099193 5.260840 6.108015 38 H 4.422167 8.038558 9.404382 7.198086 8.111774 39 H 6.774813 9.876762 11.140326 9.474602 10.415038 40 H 7.130248 9.173711 8.990451 9.035238 9.972226 41 H 4.923398 7.131978 6.698635 6.582869 7.508813 42 H 5.270592 6.515620 2.260382 3.356440 3.554403 43 H 4.715358 6.956710 3.797959 2.586328 2.717166 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182152 6.613863 6.142411 0.000000 10 N 15.679947 14.229045 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811373 15.412444 12 C 1.322247 2.198672 1.340954 7.190837 14.595430 13 C 3.609400 2.432180 1.454941 4.901354 12.349292 14 C 4.488283 2.864720 2.437908 3.775627 11.377417 15 C 4.915826 3.692306 3.264251 3.600483 10.978748 16 C 5.555811 4.181374 4.192863 4.008451 11.112610 17 C 6.123316 5.109964 5.112281 4.808241 11.351851 18 C 6.363425 5.765154 5.467667 5.080001 11.220424 19 C 5.578282 5.239280 4.671300 5.041930 11.450161 20 C 4.687281 4.162602 3.462757 4.531750 11.493413 21 C 5.775297 4.322308 3.753789 2.410081 9.955262 22 C 7.085189 5.388922 5.041846 1.300434 8.874880 23 C 9.194636 7.251486 7.177757 2.308169 7.766578 24 C 9.301633 7.561641 7.250209 1.377876 6.863507 25 C 10.628362 8.973992 8.577684 2.459861 5.388407 26 C 11.808487 10.036431 9.746181 3.743105 4.831443 27 C 13.042389 11.338025 10.981250 4.881172 3.508998 28 C 13.212713 11.681920 11.180687 5.072631 2.595989 29 C 12.179990 10.794260 10.188507 4.225088 3.509226 30 C 10.852247 9.419778 8.847020 2.838746 4.832686 31 C 14.573842 13.090450 12.553253 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564563 16.168078 33 H 2.153095 3.226285 2.128820 7.334008 14.511135 34 H 5.897479 4.200838 4.476120 4.095782 11.190827 35 H 7.401897 6.849005 6.548171 5.492725 10.938612 36 H 6.015834 4.868333 4.027368 2.570661 9.722535 37 H 10.054407 8.028772 8.069396 3.351700 7.732231 38 H 11.851381 9.951218 9.796942 4.099469 5.634631 39 H 13.955144 12.179206 11.887815 5.847110 3.488654 40 H 12.498412 11.270044 10.563725 4.858512 3.489132 41 H 10.072628 8.790515 8.116159 2.463639 5.650709 42 H 3.932005 3.305298 2.070183 4.945749 12.132652 43 H 4.146386 2.796539 2.086435 5.127366 12.455898 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058652 3.622941 1.516484 0.000000 15 C 4.630121 4.123124 2.682684 1.560913 0.000000 16 C 5.026390 5.057871 3.890888 2.586394 1.481514 17 C 5.718719 5.738954 4.980611 3.820034 2.454178 18 C 6.263366 5.854271 5.294644 4.365498 2.817862 19 C 5.706734 4.907866 4.480993 3.867420 2.423207 20 C 4.783581 3.852594 3.153215 2.665952 1.471820 21 C 5.471944 4.789808 2.596756 1.469774 1.577297 22 C 6.610776 6.175812 3.881184 2.616045 2.671874 23 C 8.507171 8.406353 6.082104 4.783925 4.869878 24 C 8.797506 8.378414 6.036739 4.829443 4.723233 25 C 10.196543 9.648352 7.316200 6.184789 5.964156 26 C 11.282960 10.874023 8.501182 7.331714 7.179696 27 C 12.574830 12.065553 9.705558 8.582965 8.358347 28 C 12.881617 12.164933 9.877390 8.846296 8.505754 29 C 11.952942 11.092647 8.887686 7.932449 7.518621 30 C 10.587784 9.787975 7.558028 6.561102 6.185806 31 C 14.280602 13.503632 11.239720 10.244323 9.867793 32 H 1.080353 3.137430 4.463952 4.873967 5.392512 33 H 3.152731 1.080371 2.872462 4.071854 4.445301 34 H 5.138943 5.500022 4.171090 2.766599 2.224219 35 H 7.325820 6.901793 6.326229 5.358692 3.800644 36 H 5.939822 4.879378 2.758614 2.181507 2.210484 37 H 9.280000 9.329185 7.023212 5.722604 5.843347 38 H 11.212613 10.992038 8.604526 7.386500 7.348336 39 H 13.428729 13.007895 10.624277 9.478378 9.295654 40 H 12.381719 11.370669 9.270433 8.414748 7.923627 41 H 9.910441 8.972981 6.840160 5.934861 5.484530 42 H 4.145068 2.665482 1.087028 2.177604 2.912044 43 H 3.901835 3.166299 1.093320 2.117273 3.552940 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453001 0.000000 19 C 2.758857 2.369188 1.346075 0.000000 20 C 2.442433 2.733714 2.358430 1.332740 0.000000 21 C 2.635677 3.734945 4.063650 3.638034 2.650376 22 C 3.088538 4.138902 4.660725 4.591231 3.875165 23 C 4.716130 5.576561 6.321850 6.624550 6.135220 24 C 4.820739 5.567683 6.005756 6.185742 5.770145 25 C 6.076224 6.648036 6.898129 7.102414 6.836083 26 C 7.139678 7.692964 8.056949 8.377302 8.136133 27 C 8.348025 8.798309 9.029058 9.349052 9.199478 28 C 8.633308 8.990300 8.995442 9.219095 9.149663 29 C 7.788562 8.125436 7.983806 8.086940 8.024929 30 C 6.478487 6.915695 6.870029 6.947066 6.785840 31 C 9.999321 10.284452 10.206277 10.434098 10.433176 32 H 5.544845 6.156255 6.826815 6.427224 5.617221 33 H 5.554169 6.156266 6.029403 4.912779 3.902714 34 H 1.082994 2.110138 3.400628 3.841602 3.432883 35 H 3.304144 2.190327 1.088587 2.162420 3.331264 36 H 3.477788 4.390936 4.382274 3.706247 2.727274 37 H 5.538490 6.342281 7.177125 7.585957 7.140526 38 H 7.183902 7.806608 8.354411 8.744201 8.444191 39 H 9.205695 9.653490 9.956333 10.337865 10.192260 40 H 8.290940 8.543857 8.222209 8.238333 8.248180 41 H 5.939498 6.357756 6.162932 6.097758 5.930466 42 H 4.315983 5.255440 5.274544 4.259633 2.958271 43 H 4.670262 5.864396 6.283178 5.523995 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297344 7.325370 9.051911 9.463133 10.891679 33 H 5.004951 6.456881 8.791508 8.601574 9.775765 34 H 2.958427 3.054236 4.257376 4.664353 6.007914 35 H 4.882066 5.286684 6.702674 6.299693 7.006773 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931511 3.482869 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949339 6.155250 5.899429 4.635147 3.406689 41 H 4.468849 3.733023 4.043196 2.677205 2.147322 42 H 2.751393 4.143581 6.476991 6.201771 7.348562 43 H 3.087644 4.117410 6.093166 6.141799 7.421056 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915082 13.234440 13.614945 12.740939 11.365935 33 H 11.059546 12.181580 12.161585 11.015707 9.766459 34 H 6.925317 8.205093 8.662688 7.960905 6.634042 35 H 8.108866 8.964866 8.854977 7.867040 6.880696 36 H 6.273100 7.337220 7.316503 6.226988 4.935298 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730522 9.748889 8.657789 7.388446 43 H 8.523820 9.739696 9.983850 9.070057 7.753029 31 32 33 34 35 31 C 0.000000 32 H 15.027358 0.000000 33 H 13.451870 4.168927 0.000000 34 H 10.058793 5.528114 6.131065 0.000000 35 H 9.979507 7.856330 7.020269 4.186050 0.000000 36 H 8.635678 6.862993 4.858772 3.969445 5.130692 37 H 6.626187 9.746409 9.768501 4.951873 7.500144 38 H 4.586269 11.770390 11.275321 6.808628 8.466451 39 H 2.674212 14.048111 13.162824 8.982102 9.872234 40 H 2.674194 13.215027 11.195985 8.583394 8.043644 41 H 4.599858 10.737636 8.880382 6.245632 6.217132 42 H 11.057511 5.194269 2.568163 4.799990 6.248253 43 H 11.346332 4.809671 3.514606 4.755880 7.299953 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626474 2.241002 0.000000 39 H 8.338377 4.694446 2.459316 0.000000 40 H 6.546144 6.338403 4.959185 4.301993 0.000000 41 H 4.126999 4.792728 4.296607 4.958212 2.482295 42 H 2.485795 7.482430 8.850083 10.701314 8.920678 43 H 3.242054 6.968857 8.560428 10.613107 9.504466 41 42 43 41 H 0.000000 42 H 6.565495 0.000000 43 H 7.117915 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277825 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4043216093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000044 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2999 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2042 1750. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000157 -0.000001093 2 9 0.000000239 0.000001458 -0.000000070 3 9 0.000000283 0.000001306 0.000001002 4 8 0.000000061 0.000000852 -0.000000628 5 1 0.000000181 0.000001304 -0.000000936 6 7 0.000000334 0.000002567 0.000000083 7 7 0.000000311 0.000001939 -0.000000403 8 7 0.000000327 0.000001473 -0.000000040 9 7 -0.000000234 -0.000000598 0.000000009 10 7 -0.000000521 -0.000003663 0.000000618 11 6 0.000000464 0.000002668 -0.000000437 12 6 0.000000177 0.000001879 0.000000296 13 6 0.000000226 0.000000948 -0.000000163 14 6 0.000000231 0.000000483 -0.000000202 15 6 -0.000000054 0.000001230 -0.000000024 16 6 0.000000200 0.000000972 -0.000000056 17 6 0.000000168 0.000001419 0.000000306 18 6 0.000000029 0.000000853 0.000000761 19 6 0.000000507 0.000001714 0.000001072 20 6 0.000000171 0.000000753 0.000001029 21 6 0.000000035 0.000000128 0.000000134 22 6 -0.000000130 -0.000000356 -0.000000210 23 6 -0.000000181 -0.000000845 -0.000001036 24 6 -0.000000042 -0.000001002 -0.000000476 25 6 -0.000000241 -0.000001581 -0.000000196 26 6 -0.000000372 -0.000002029 -0.000000548 27 6 -0.000000435 -0.000002621 -0.000000412 28 6 -0.000000384 -0.000002673 0.000000225 29 6 -0.000000293 -0.000002297 0.000000605 30 6 -0.000000222 -0.000001760 0.000000374 31 6 -0.000000500 -0.000003252 0.000000534 32 1 0.000000355 0.000002815 -0.000000696 33 1 0.000000356 0.000001834 0.000000790 34 1 0.000000101 0.000001033 -0.000000551 35 1 0.000000211 0.000001139 0.000000989 36 1 0.000000063 0.000000092 0.000000431 37 1 -0.000000231 -0.000001004 -0.000001389 38 1 -0.000000372 -0.000001917 -0.000001075 39 1 -0.000000496 -0.000002851 -0.000000681 40 1 -0.000000285 -0.000002394 0.000001109 41 1 -0.000000168 -0.000001476 0.000000719 42 1 0.000000160 0.000000854 0.000000481 43 1 0.000000057 0.000000764 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000062 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 59 DE= -1.82D-12 DEPred=-5.16D-11 R= 3.52D-02 Trust test= 3.52D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00159 0.00296 0.00406 0.00820 Eigenvalues --- 0.01237 0.01495 0.01560 0.01724 0.01779 Eigenvalues --- 0.01808 0.01873 0.01945 0.01992 0.02082 Eigenvalues --- 0.02100 0.02120 0.02147 0.02157 0.02177 Eigenvalues --- 0.02192 0.02205 0.02217 0.02242 0.02373 Eigenvalues --- 0.02448 0.02501 0.02529 0.02570 0.02706 Eigenvalues --- 0.03198 0.03382 0.04265 0.05134 0.05773 Eigenvalues --- 0.05928 0.06008 0.06650 0.06713 0.07336 Eigenvalues --- 0.08020 0.08546 0.09172 0.10580 0.12852 Eigenvalues --- 0.13096 0.14278 0.15753 0.15840 0.15958 Eigenvalues --- 0.15987 0.16001 0.16006 0.16025 0.16125 Eigenvalues --- 0.16427 0.17060 0.18102 0.19555 0.21094 Eigenvalues --- 0.21982 0.22446 0.22731 0.22800 0.23739 Eigenvalues --- 0.23913 0.24197 0.24595 0.24789 0.25013 Eigenvalues --- 0.25160 0.26019 0.26812 0.27784 0.28205 Eigenvalues --- 0.29739 0.29968 0.30716 0.32144 0.32659 Eigenvalues --- 0.33089 0.33543 0.34337 0.34687 0.34969 Eigenvalues --- 0.35012 0.35264 0.35290 0.35366 0.35426 Eigenvalues --- 0.35448 0.35508 0.35585 0.35674 0.35941 Eigenvalues --- 0.36103 0.36272 0.38212 0.40184 0.41873 Eigenvalues --- 0.42511 0.43416 0.45725 0.45801 0.46508 Eigenvalues --- 0.46607 0.47809 0.48234 0.49636 0.49869 Eigenvalues --- 0.50368 0.51035 0.51926 0.52285 0.53588 Eigenvalues --- 0.55090 0.56182 0.56854 0.58806 0.62217 Eigenvalues --- 0.65340 0.67658 1.29746 Eigenvalue 1 is 6.56D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50240 0.49907 0.47894 0.47561 0.06211 D83 D90 D4 D99 D24 1 0.06209 0.05880 -0.04961 -0.04811 -0.04095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.27273509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81513 0.18487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00001 2.94970 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79966 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 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-0.00002 3.06653 D55 -2.48424 -0.00000 -0.00001 -0.00002 -0.00002 -2.48426 D56 0.52015 -0.00000 -0.00000 -0.00001 -0.00002 0.52013 D57 1.22944 -0.00000 -0.00001 -0.00003 -0.00003 1.22941 D58 -2.04935 -0.00000 -0.00001 -0.00002 -0.00003 -2.04938 D59 -0.20649 0.00000 -0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55850 0.00000 -0.00000 -0.00000 -0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03008 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21000 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00001 -2.83375 D68 0.50802 -0.00000 -0.00000 -0.00001 -0.00001 0.50801 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00001 0.50609 D70 -2.43533 -0.00000 -0.00000 -0.00001 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65604 0.00000 0.00000 0.00001 0.00001 2.65605 D73 2.74672 -0.00000 0.00000 0.00001 0.00001 2.74674 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25209 D75 -0.11272 -0.00000 0.00000 0.00001 0.00001 -0.11271 D76 3.01563 0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 0.00000 0.00000 0.00001 0.00001 1.20685 D78 -1.94800 0.00000 0.00000 0.00001 0.00001 -1.94798 D79 -2.73002 -0.00000 0.00000 0.00001 0.00001 -2.73002 D80 0.39833 0.00000 0.00000 0.00001 0.00001 0.39834 D81 0.00815 0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 -0.00000 0.00000 0.00000 -3.13248 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06010 -0.00000 -0.00001 -0.00000 -0.00001 -3.06010 D86 0.08281 -0.00000 -0.00001 -0.00000 -0.00001 0.08281 D87 0.08769 -0.00000 -0.00001 -0.00000 -0.00001 0.08769 D88 -3.05258 -0.00000 -0.00001 0.00000 -0.00001 -3.05259 D89 -3.13544 0.00000 -0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 -0.00000 0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.905866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646959 5.300927 7.296891 2 9 0 -1.111841 7.920870 3.842889 3 9 0 3.888538 9.620322 3.883641 4 8 0 3.115305 5.624537 4.903759 5 1 0 3.257234 5.387641 3.965621 6 7 0 5.256025 7.457451 0.950121 7 7 0 4.349312 6.053448 2.457857 8 7 0 4.951161 7.088699 3.082002 9 7 0 2.054270 7.542678 8.479328 10 7 0 -0.391022 9.413505 15.446503 11 6 0 4.555386 6.320525 1.180823 12 6 0 5.483272 7.914968 2.169700 13 6 0 4.939548 7.173739 4.534409 14 6 0 3.539846 6.927041 5.063276 15 6 0 2.419482 8.005369 4.927431 16 6 0 1.063623 7.509121 4.595371 17 6 0 0.117125 8.359810 4.155091 18 6 0 0.345508 9.791151 4.256637 19 6 0 1.633111 10.179862 4.202755 20 6 0 2.658688 9.344420 4.365315 21 6 0 3.075549 7.577840 6.296614 22 6 0 2.296294 6.917809 7.364836 23 6 0 1.009161 5.522545 8.872337 24 6 0 1.323808 6.765002 9.351216 25 6 0 0.953311 7.318349 10.667588 26 6 0 0.295833 6.536073 11.626625 27 6 0 -0.053141 7.070052 12.856689 28 6 0 0.257722 8.404741 13.144181 29 6 0 0.917554 9.195925 12.197664 30 6 0 1.260859 8.651218 10.969331 31 6 0 -0.101665 8.963468 14.419479 32 1 0 4.187253 5.673325 0.398025 33 1 0 6.011086 8.818770 2.437573 34 1 0 0.834590 6.458316 4.722758 35 1 0 -0.486003 10.427070 4.555332 36 1 0 3.702746 8.371895 6.689568 37 1 0 0.445226 4.733797 9.348271 38 1 0 0.056498 5.499033 11.418389 39 1 0 -0.561466 6.461200 13.595678 40 1 0 1.156015 10.228412 12.427125 41 1 0 1.771348 9.254544 10.228323 42 1 0 5.326028 8.148703 4.820255 43 1 0 5.584864 6.391833 4.943723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944083 5.281438 0.000000 4 O 2.826277 4.926190 4.195811 0.000000 5 H 3.701062 5.051844 4.280287 0.977940 0.000000 6 N 7.612978 7.009463 3.892759 4.855256 4.168036 7 N 5.593321 5.935467 3.868820 2.772936 1.977191 8 N 5.646164 6.166964 2.860229 2.972026 2.558080 9 N 2.567004 5.627064 5.366702 4.194014 5.144401 10 N 9.353226 11.721407 12.331147 11.738827 12.701496 11 C 6.848709 6.462597 4.317241 4.051973 3.211008 12 C 6.916545 6.804051 2.896377 4.281171 3.816800 13 C 4.688269 6.136425 2.741147 2.421634 2.518700 14 C 3.349075 4.910726 2.960893 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480543 2.911943 16 C 3.537599 2.338463 3.597760 2.802884 3.115958 17 C 4.644143 1.341826 3.985741 4.126900 4.327814 18 C 5.576650 2.406865 3.566704 5.044920 5.287130 19 C 5.777359 3.573137 2.345607 4.841415 5.065511 20 C 5.095838 4.064026 1.349320 3.786284 4.021705 21 C 2.868058 4.865457 3.264219 2.399379 3.203672 22 C 1.743720 5.002562 4.685887 2.898316 3.849609 23 C 1.714040 5.962043 7.068924 4.493980 5.398879 24 C 2.543265 6.132706 6.680200 4.928488 5.885567 25 C 3.989078 7.155726 7.741872 6.384743 7.345207 26 C 4.700822 8.030303 9.076009 7.346921 8.293358 27 C 6.077129 9.115554 10.127009 8.682031 9.635361 28 C 6.764203 9.414025 10.020881 9.154227 10.116616 29 C 6.302430 8.691748 8.839108 8.413440 9.367159 30 C 4.986015 7.546475 7.619112 7.027868 7.980502 31 C 8.197753 10.675754 11.285258 10.585192 11.547809 32 H 7.361122 6.708125 5.274233 4.631748 3.697876 33 H 7.418477 7.315547 2.690503 4.966966 4.657390 34 H 2.936945 2.588789 4.475377 2.435079 2.754779 35 H 6.192174 2.679606 4.498735 6.012915 6.305191 36 H 3.745123 5.611351 3.076738 3.328991 4.064990 37 H 2.444168 6.549132 8.099179 5.260839 6.108013 38 H 4.422167 8.038564 9.404360 7.198087 8.111773 39 H 6.774813 9.876763 11.140299 9.474603 10.415037 40 H 7.130249 9.173714 8.990416 9.035238 9.972224 41 H 4.923399 7.131987 6.698603 6.582868 7.508811 42 H 5.270588 6.515621 2.260373 3.356439 3.554402 43 H 4.715355 6.956699 3.797952 2.586323 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613859 6.142411 0.000000 10 N 15.679935 14.229043 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412433 12 C 1.322247 2.198672 1.340954 7.190832 14.595425 13 C 3.609400 2.432180 1.454941 4.901360 12.349304 14 C 4.488279 2.864717 2.437907 3.775627 11.377417 15 C 4.915810 3.692294 3.264245 3.600477 10.978736 16 C 5.555785 4.181351 4.192850 4.008445 11.112593 17 C 6.123265 5.109923 5.112255 4.808249 11.351848 18 C 6.363362 5.765109 5.467637 5.080021 11.220436 19 C 5.578231 5.239248 4.671278 5.041943 11.450165 20 C 4.687255 4.162584 3.462745 4.531743 11.493399 21 C 5.775288 4.322302 3.753786 2.410081 9.955262 22 C 7.085181 5.388919 5.041844 1.300434 8.874880 23 C 9.194630 7.251484 7.177757 2.308169 7.766578 24 C 9.301624 7.561639 7.250208 1.377876 6.863507 25 C 10.628352 8.973989 8.577685 2.459861 5.388407 26 C 11.808479 10.036430 9.746182 3.743105 4.831444 27 C 13.042380 11.338023 10.981252 4.881172 3.508998 28 C 13.212701 11.681917 11.180688 5.072631 2.595989 29 C 12.179977 10.794256 10.188507 4.225088 3.509226 30 C 10.852235 9.419774 8.847020 2.838746 4.832686 31 C 14.573830 13.090447 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564552 16.168062 33 H 2.153095 3.226285 2.128820 7.334004 14.511132 34 H 5.897470 4.200829 4.476117 4.095763 11.190798 35 H 7.401828 6.848959 6.548143 5.492763 10.938644 36 H 6.015824 4.868329 4.027365 2.570664 9.722540 37 H 10.054402 8.028771 8.069395 3.351700 7.732232 38 H 11.851376 9.951218 9.796944 4.099470 5.634631 39 H 13.955136 12.179206 11.887817 5.847111 3.488654 40 H 12.498397 11.270039 10.563724 4.858512 3.489131 41 H 10.072614 8.790509 8.116157 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945754 12.132663 43 H 4.146389 2.796538 2.086435 5.127382 12.455926 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058648 3.622939 1.516485 0.000000 15 C 4.630104 4.123113 2.682687 1.560916 0.000000 16 C 5.026361 5.057854 3.890885 2.586393 1.481512 17 C 5.718664 5.738919 4.980603 3.820032 2.454177 18 C 6.263302 5.854229 5.294640 4.365499 2.817863 19 C 5.706685 4.907831 4.480993 3.867425 2.423212 20 C 4.783555 3.852575 3.153216 2.665953 1.471819 21 C 5.471935 4.789802 2.596758 1.469773 1.577298 22 C 6.610769 6.175807 3.881186 2.616044 2.671873 23 C 8.507166 8.406349 6.082105 4.783924 4.869877 24 C 8.797499 8.378409 6.036744 4.829442 4.723228 25 C 10.196535 9.648347 7.316207 6.184788 5.964148 26 C 11.282953 10.874020 8.501190 7.331714 7.179688 27 C 12.574822 12.065549 9.705567 8.582966 8.358338 28 C 12.881607 12.164928 9.877400 8.846296 8.505744 29 C 11.952930 11.092641 8.887696 7.932449 7.518610 30 C 10.587773 9.787969 7.558037 6.561102 6.185797 31 C 14.280591 13.503627 11.239731 10.244324 9.867781 32 H 1.080353 3.137429 4.463951 4.873962 5.392492 33 H 3.152731 1.080371 2.872463 4.071852 4.445294 34 H 5.138932 5.500017 4.171089 2.766598 2.224218 35 H 7.325751 6.901749 6.326231 5.358700 3.800649 36 H 5.939814 4.879371 2.758617 2.181506 2.210483 37 H 9.279996 9.329182 7.023212 5.722602 5.843346 38 H 11.212608 10.992036 8.604533 7.386500 7.348329 39 H 13.428722 13.007893 10.624286 9.478378 9.295645 40 H 12.381705 11.370662 9.270443 8.414748 7.923615 41 H 9.910428 8.972973 6.840168 5.934860 5.484521 42 H 4.145068 2.665483 1.087028 2.177605 2.912052 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063666 3.638048 2.650376 22 C 3.088538 4.138914 4.660747 4.591249 3.875164 23 C 4.716131 5.576577 6.321876 6.624569 6.135219 24 C 4.820733 5.567694 6.005779 6.185757 5.770139 25 C 6.076215 6.648043 6.898150 7.102426 6.836075 26 C 7.139668 7.692969 8.056967 8.377312 8.136124 27 C 8.348013 8.798311 9.029075 9.349061 9.199467 28 C 8.633294 8.990302 8.995458 9.219102 9.149651 29 C 7.788549 8.125439 7.983824 8.086948 8.024917 30 C 6.478476 6.915700 6.870049 6.947077 6.785829 31 C 9.999306 10.284451 10.206291 10.434103 10.433163 32 H 5.544810 6.156191 6.826740 6.427169 5.617191 33 H 5.554157 6.156240 6.029370 4.912750 3.902700 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390945 4.382293 3.706262 2.727272 37 H 5.538492 6.342298 7.177152 7.585976 7.140525 38 H 7.183893 7.806614 8.354429 8.744212 8.444184 39 H 9.205682 9.653491 9.956348 10.337873 10.192249 40 H 8.290926 8.543858 8.222226 8.238340 8.248166 41 H 5.939488 6.357763 6.162954 6.097769 5.930456 42 H 4.315986 5.255443 5.274551 4.259643 2.958279 43 H 4.670257 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100912 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517876 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297334 7.325362 9.051904 9.463124 10.891667 33 H 5.004946 6.456877 8.791504 8.601570 9.775761 34 H 2.958421 3.054225 4.257364 4.664334 6.007891 35 H 4.882093 5.286720 6.702717 6.299735 7.006815 36 H 1.085501 2.132712 4.487614 3.914821 4.949141 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654246 3.406312 40 H 6.949339 6.155250 5.899430 4.635147 3.406689 41 H 4.468849 3.733022 4.043197 2.677205 2.147322 42 H 2.751395 4.143583 6.476991 6.201774 7.348568 43 H 3.087651 4.117418 6.093171 6.141812 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915072 13.234428 13.614930 12.740923 11.365920 33 H 11.059544 12.181578 12.161582 11.015702 9.766454 34 H 6.925293 8.205066 8.662661 7.960879 6.634018 35 H 8.108904 8.964902 8.855014 7.867079 6.880739 36 H 6.273104 7.337224 7.316508 6.226993 4.935302 37 H 2.908851 4.244462 5.283930 5.315329 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615690 9.730530 9.748898 8.657798 7.388454 43 H 8.523839 9.739718 9.983874 9.070081 7.753050 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058765 5.528099 6.131063 0.000000 35 H 9.979542 7.856247 7.020234 4.186049 0.000000 36 H 8.635683 6.862984 4.858765 3.969439 5.130724 37 H 6.626187 9.746403 9.768498 4.951862 7.500188 38 H 4.586269 11.770383 11.275319 6.808606 8.466487 39 H 2.674212 14.048100 13.162822 8.982076 9.872269 40 H 2.674195 13.215010 11.195980 8.583368 8.043682 41 H 4.599858 10.737620 8.880375 6.245610 6.217176 42 H 11.057522 5.194268 2.568165 4.799993 6.248267 43 H 11.346359 4.809672 3.514610 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626477 2.241000 0.000000 39 H 8.338382 4.694445 2.459316 0.000000 40 H 6.546148 6.338404 4.959185 4.301993 0.000000 41 H 4.127003 4.792728 4.296607 4.958213 2.482295 42 H 2.485798 7.482428 8.850088 10.701322 8.920688 43 H 3.242066 6.968859 8.560445 10.613129 9.504491 41 42 43 41 H 0.000000 42 H 6.565503 0.000000 43 H 7.117936 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052554156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000027 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2449 1734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3050 2902. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000132 -0.000000113 -0.000001040 2 9 0.000000161 0.000001452 -0.000000036 3 9 0.000000245 0.000001285 0.000000947 4 8 0.000000069 0.000001034 -0.000000655 5 1 0.000000171 0.000001195 -0.000001037 6 7 0.000000443 0.000002396 0.000000218 7 7 0.000000166 0.000001874 -0.000000645 8 7 0.000000395 0.000001586 0.000000119 9 7 -0.000000088 -0.000000732 0.000000046 10 7 -0.000000488 -0.000003705 0.000000669 11 6 0.000000481 0.000002524 -0.000000476 12 6 0.000000210 0.000002081 0.000000164 13 6 -0.000000070 0.000000994 0.000000120 14 6 0.000000046 0.000000779 -0.000000115 15 6 0.000000133 0.000000808 0.000000320 16 6 0.000000155 0.000001021 -0.000000223 17 6 0.000000360 0.000001271 0.000000133 18 6 0.000000207 0.000001372 0.000000848 19 6 0.000000041 0.000001180 0.000001202 20 6 0.000000375 0.000001047 0.000000796 21 6 0.000000109 0.000000260 0.000000016 22 6 -0.000000031 -0.000000228 -0.000000422 23 6 -0.000000186 -0.000000811 -0.000000953 24 6 -0.000000236 -0.000001031 -0.000000369 25 6 -0.000000263 -0.000001633 -0.000000217 26 6 -0.000000355 -0.000001976 -0.000000585 27 6 -0.000000363 -0.000002460 -0.000000379 28 6 -0.000000396 -0.000002634 0.000000325 29 6 -0.000000371 -0.000002390 0.000000702 30 6 -0.000000262 -0.000001773 0.000000428 31 6 -0.000000453 -0.000003294 0.000000264 32 1 0.000000430 0.000002792 -0.000000690 33 1 0.000000346 0.000001837 0.000000798 34 1 0.000000118 0.000001011 -0.000000636 35 1 0.000000291 0.000001078 0.000001129 36 1 0.000000012 0.000000031 0.000000458 37 1 -0.000000245 -0.000001038 -0.000001366 38 1 -0.000000365 -0.000001941 -0.000001073 39 1 -0.000000470 -0.000002868 -0.000000675 40 1 -0.000000294 -0.000002414 0.000001095 41 1 -0.000000175 -0.000001448 0.000000684 42 1 0.000000159 0.000000825 0.000000446 43 1 0.000000119 0.000000755 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000083 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 60 DE= 6.82D-12 DEPred=-1.91D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00122 0.00249 0.00372 0.00796 Eigenvalues --- 0.01126 0.01448 0.01545 0.01696 0.01770 Eigenvalues --- 0.01807 0.01878 0.01938 0.01998 0.02078 Eigenvalues --- 0.02098 0.02144 0.02148 0.02174 0.02179 Eigenvalues --- 0.02192 0.02205 0.02219 0.02243 0.02358 Eigenvalues --- 0.02446 0.02503 0.02538 0.02582 0.02696 Eigenvalues --- 0.03229 0.03310 0.04338 0.05143 0.05791 Eigenvalues --- 0.05910 0.05988 0.06677 0.06760 0.07345 Eigenvalues --- 0.07910 0.08497 0.09139 0.09761 0.12557 Eigenvalues --- 0.12961 0.14357 0.15813 0.15884 0.15969 Eigenvalues --- 0.15994 0.16003 0.16006 0.16028 0.16112 Eigenvalues --- 0.16395 0.16903 0.18091 0.19511 0.21227 Eigenvalues --- 0.22001 0.22400 0.22807 0.22875 0.23813 Eigenvalues --- 0.23953 0.24195 0.24627 0.24769 0.25027 Eigenvalues --- 0.25213 0.26022 0.26754 0.27767 0.28374 Eigenvalues --- 0.29415 0.29985 0.30587 0.31994 0.32816 Eigenvalues --- 0.33330 0.33714 0.34325 0.34698 0.34967 Eigenvalues --- 0.35016 0.35263 0.35297 0.35363 0.35426 Eigenvalues --- 0.35454 0.35523 0.35578 0.35683 0.35940 Eigenvalues --- 0.36104 0.36428 0.38130 0.40296 0.41949 Eigenvalues --- 0.42513 0.43907 0.45603 0.45798 0.46560 Eigenvalues --- 0.46651 0.47683 0.48150 0.49266 0.50447 Eigenvalues --- 0.50754 0.51146 0.52004 0.52252 0.53840 Eigenvalues --- 0.55104 0.56133 0.56923 0.58858 0.62346 Eigenvalues --- 0.65460 0.67695 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.75954547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66291 0.33709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 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0.00001 0.00001 0.00002 3.06655 D55 -2.48426 0.00000 0.00001 0.00001 0.00002 -2.48425 D56 0.52013 0.00000 0.00001 0.00001 0.00001 0.52015 D57 1.22941 0.00000 0.00001 0.00002 0.00003 1.22944 D58 -2.04938 0.00000 0.00001 0.00001 0.00002 -2.04935 D59 -0.20650 -0.00000 0.00000 0.00000 0.00001 -0.20649 D60 -2.55851 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03008 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21000 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00001 -2.83375 D68 0.50801 0.00000 0.00000 0.00000 0.00001 0.50801 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00001 -2.43533 D71 -0.27035 -0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00000 -0.00001 2.65604 D73 2.74674 -0.00000 -0.00001 -0.00001 -0.00001 2.74673 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00001 -0.25210 D75 -0.11271 -0.00000 -0.00000 -0.00002 -0.00002 -0.11274 D76 3.01564 -0.00000 -0.00000 -0.00002 -0.00002 3.01561 D77 1.20685 -0.00000 -0.00000 -0.00002 -0.00002 1.20683 D78 -1.94798 -0.00000 -0.00000 -0.00002 -0.00003 -1.94801 D79 -2.73002 -0.00000 -0.00000 -0.00002 -0.00002 -2.73003 D80 0.39834 -0.00000 -0.00000 -0.00002 -0.00002 0.39832 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06010 0.00000 0.00000 -0.00001 -0.00000 -3.06011 D86 0.08281 0.00000 0.00000 -0.00001 -0.00001 0.08280 D87 0.08769 0.00000 0.00000 -0.00001 -0.00001 0.08768 D88 -3.05259 -0.00000 0.00000 -0.00001 -0.00001 -3.05260 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13545 D90 0.01179 -0.00000 0.00000 -0.00000 -0.00000 0.01178 D91 0.00484 -0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.173165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646916 5.300948 7.296871 2 9 0 -1.111860 7.920865 3.842873 3 9 0 3.888508 9.620327 3.883601 4 8 0 3.115300 5.624545 4.903758 5 1 0 3.257246 5.387641 3.965624 6 7 0 5.256077 7.457422 0.950134 7 7 0 4.349355 6.053429 2.457874 8 7 0 4.951175 7.088700 3.082014 9 7 0 2.054253 7.542687 8.479322 10 7 0 -0.390959 9.413480 15.446534 11 6 0 4.555452 6.320488 1.180840 12 6 0 5.483292 7.914962 2.169710 13 6 0 4.939538 7.173759 4.534420 14 6 0 3.539831 6.927054 5.063271 15 6 0 2.419464 8.005373 4.927413 16 6 0 1.063608 7.509119 4.595347 17 6 0 0.117104 8.359807 4.155076 18 6 0 0.345481 9.791149 4.256634 19 6 0 1.633082 10.179862 4.202746 20 6 0 2.658665 9.344424 4.365294 21 6 0 3.075522 7.577856 6.296603 22 6 0 2.296266 6.917824 7.364825 23 6 0 1.009127 5.522561 8.872322 24 6 0 1.323788 6.765012 9.351208 25 6 0 0.953305 7.318352 10.667588 26 6 0 0.295820 6.536077 11.626620 27 6 0 -0.053137 7.070050 12.856692 28 6 0 0.257750 8.404730 13.144196 29 6 0 0.917589 9.195913 12.197683 30 6 0 1.260877 8.651213 10.969342 31 6 0 -0.101618 8.963449 14.419503 32 1 0 4.187345 5.673269 0.398045 33 1 0 6.011086 8.818777 2.437579 34 1 0 0.834581 6.458311 4.722724 35 1 0 -0.486028 10.427063 4.555342 36 1 0 3.702711 8.371915 6.689560 37 1 0 0.445189 4.733814 9.348254 38 1 0 0.056466 5.499044 11.418374 39 1 0 -0.561468 6.461198 13.595678 40 1 0 1.156069 10.228394 12.427154 41 1 0 1.771372 9.254538 10.228337 42 1 0 5.326002 8.148732 4.820259 43 1 0 5.584859 6.391867 4.943754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138571 0.000000 3 F 5.944088 5.281431 0.000000 4 O 2.826280 4.926200 4.195812 0.000000 5 H 3.701066 5.051869 4.280286 0.977940 0.000000 6 N 7.612983 7.009518 3.892767 4.855256 4.168033 7 N 5.593326 5.935520 3.868829 2.772937 1.977191 8 N 5.646167 6.166992 2.860234 2.972025 2.558078 9 N 2.567003 5.627073 5.366725 4.194013 5.144403 10 N 9.353226 11.721457 12.331181 11.738824 12.701498 11 C 6.848714 6.462665 4.317252 4.051973 3.211006 12 C 6.916548 6.804083 2.896382 4.281170 3.816797 13 C 4.688275 6.136434 2.741154 2.421635 2.518700 14 C 3.349077 4.910730 2.960898 1.379202 1.911667 15 C 3.677646 3.695080 2.419857 2.480542 2.911947 16 C 3.537584 2.338464 3.597755 2.802888 3.115970 17 C 4.644116 1.341826 3.985736 4.126907 4.327835 18 C 5.576619 2.406866 3.566703 5.044924 5.287149 19 C 5.777336 3.573134 2.345608 4.841415 5.065522 20 C 5.095830 4.064026 1.349320 3.786285 4.021712 21 C 2.868059 4.865451 3.264233 2.399380 3.203674 22 C 1.743720 5.002555 4.685902 2.898316 3.849611 23 C 1.714040 5.962031 7.068936 4.493982 5.398882 24 C 2.543265 6.132710 6.680220 4.928488 5.885570 25 C 3.989078 7.155744 7.741898 6.384743 7.345209 26 C 4.700822 8.030313 9.076032 7.346920 8.293359 27 C 6.077130 9.115576 10.127035 8.682030 9.635363 28 C 6.764203 9.414063 10.020913 9.154225 10.116619 29 C 6.302430 8.691793 8.839143 8.413438 9.367162 30 C 4.986015 7.546513 7.619144 7.027867 7.980505 31 C 8.197753 10.675799 11.285292 10.585190 11.547811 32 H 7.361128 6.708211 5.274246 4.631749 3.697876 33 H 7.418479 7.315563 2.690502 4.966964 4.657386 34 H 2.936939 2.588790 4.475370 2.435081 2.754785 35 H 6.192131 2.679610 4.498736 6.012914 6.305208 36 H 3.745125 5.611343 3.076761 3.328991 4.064991 37 H 2.444168 6.549116 8.099190 5.260841 6.108016 38 H 4.422167 8.038559 9.404378 7.198086 8.111775 39 H 6.774814 9.876779 11.140324 9.474602 10.415039 40 H 7.130249 9.173771 8.990454 9.035236 9.972227 41 H 4.923399 7.132031 6.698638 6.582867 7.508814 42 H 5.270594 6.515618 2.260378 3.356440 3.554401 43 H 4.715365 6.956710 3.797958 2.586330 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182153 6.613865 6.142410 0.000000 10 N 15.679949 14.229047 13.668370 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811377 15.412449 12 C 1.322247 2.198672 1.340954 7.190835 14.595425 13 C 3.609400 2.432180 1.454941 4.901350 12.349282 14 C 4.488284 2.864723 2.437909 3.775626 11.377415 15 C 4.915829 3.692314 3.264252 3.600489 10.978759 16 C 5.555812 4.181382 4.192864 4.008462 11.112633 17 C 6.123316 5.109972 5.112280 4.808256 11.351888 18 C 6.363425 5.765162 5.467666 5.080017 11.220465 19 C 5.578284 5.239290 4.671301 5.041942 11.450190 20 C 4.687285 4.162611 3.462759 4.531755 11.493427 21 C 5.775298 4.322311 3.753789 2.410080 9.955261 22 C 7.085189 5.388925 5.041845 1.300434 8.874880 23 C 9.194637 7.251488 7.177757 2.308169 7.766578 24 C 9.301634 7.561644 7.250208 1.377876 6.863507 25 C 10.628363 8.973994 8.577682 2.459861 5.388407 26 C 11.808488 10.036433 9.746180 3.743105 4.831444 27 C 13.042390 11.338027 10.981248 4.881172 3.508998 28 C 13.212714 11.681922 11.180683 5.072631 2.595989 29 C 12.179992 10.794262 10.188502 4.225088 3.509226 30 C 10.852249 9.419780 8.847016 2.838745 4.832686 31 C 14.573844 13.090452 12.553248 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564569 16.168088 33 H 2.153095 3.226285 2.128820 7.334003 14.511125 34 H 5.897481 4.200846 4.476121 4.095790 11.190847 35 H 7.401896 6.849013 6.548170 5.492747 10.938667 36 H 6.015834 4.868335 4.027368 2.570658 9.722530 37 H 10.054408 8.028775 8.069397 3.351700 7.732233 38 H 11.851382 9.951221 9.796942 4.099470 5.634631 39 H 13.955145 12.179208 11.887813 5.847111 3.488654 40 H 12.498414 11.270046 10.563718 4.858511 3.489131 41 H 10.072629 8.790517 8.116153 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945743 12.132640 43 H 4.146385 2.796535 2.086434 5.127359 12.455879 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058654 3.622941 1.516484 0.000000 15 C 4.630128 4.123123 2.682684 1.560914 0.000000 16 C 5.026398 5.057868 3.890888 2.586395 1.481513 17 C 5.718726 5.738949 4.980610 3.820034 2.454177 18 C 6.263373 5.854266 5.294644 4.365499 2.817862 19 C 5.706743 4.907863 4.480994 3.867423 2.423209 20 C 4.783590 3.852592 3.153216 2.665953 1.471820 21 C 5.471947 4.789807 2.596756 1.469774 1.577297 22 C 6.610778 6.175811 3.881183 2.616045 2.671875 23 C 8.507174 8.406352 6.082103 4.783925 4.869878 24 C 8.797509 8.378412 6.036735 4.829442 4.723237 25 C 10.196547 9.648350 7.316194 6.184788 5.964162 26 C 11.282963 10.874022 8.501180 7.331714 7.179699 27 C 12.574834 12.065551 9.705553 8.582964 8.358353 28 C 12.881622 12.164929 9.877381 8.846295 8.505764 29 C 11.952947 11.092643 8.887675 7.932447 7.518633 30 C 10.587789 9.787971 7.558018 6.561100 6.185818 31 C 14.280607 13.503628 11.239711 10.244322 9.867803 32 H 1.080353 3.137429 4.463951 4.873970 5.392521 33 H 3.152731 1.080371 2.872463 4.071852 4.445295 34 H 5.138950 5.500020 4.171090 2.766599 2.224219 35 H 7.325827 6.901788 6.326230 5.358694 3.800645 36 H 5.939824 4.879377 2.758613 2.181506 2.210484 37 H 9.280002 9.329185 7.023211 5.722604 5.843347 38 H 11.212615 10.992038 8.604527 7.386500 7.348335 39 H 13.428732 13.007893 10.624274 9.478377 9.295658 40 H 12.381724 11.370663 9.270419 8.414745 7.923642 41 H 9.910447 8.972976 6.840147 5.934858 5.484546 42 H 4.145068 2.665483 1.087028 2.177604 2.912043 43 H 3.901832 3.166300 1.093320 2.117273 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758859 2.369190 1.346075 0.000000 20 C 2.442432 2.733714 2.358429 1.332741 0.000000 21 C 2.635677 3.734946 4.063652 3.638036 2.650376 22 C 3.088541 4.138906 4.660731 4.591236 3.875166 23 C 4.716132 5.576565 6.321855 6.624554 6.135220 24 C 4.820748 5.567697 6.005770 6.185752 5.770148 25 C 6.076238 6.648057 6.898152 7.102430 6.836090 26 C 7.139686 7.692977 8.056963 8.377312 8.136136 27 C 8.348037 8.798328 9.029080 9.349067 9.199484 28 C 8.633328 8.990332 8.995477 9.219120 9.149675 29 C 7.788588 8.125477 7.983851 8.086972 8.024944 30 C 6.478511 6.915732 6.870070 6.947095 6.785854 31 C 9.999343 10.284487 10.206316 10.434125 10.433189 32 H 5.544856 6.156267 6.826827 6.427238 5.617233 33 H 5.554161 6.156254 6.029390 4.912767 3.902706 34 H 1.082994 2.110138 3.400627 3.841604 3.432883 35 H 3.304144 2.190326 1.088587 2.162421 3.331264 36 H 3.477789 4.390937 4.382277 3.706249 2.727274 37 H 5.538492 6.342284 7.177129 7.585960 7.140525 38 H 7.183902 7.806609 8.354413 8.744202 8.444190 39 H 9.205703 9.653504 9.956348 10.337876 10.192264 40 H 8.290971 8.543906 8.222264 8.238373 8.248199 41 H 5.939528 6.357802 6.162983 6.097795 5.930485 42 H 4.315981 5.255438 5.274542 4.259632 2.958270 43 H 4.670262 5.864396 6.283179 5.523996 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517877 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400776 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297348 7.325375 9.051915 9.463139 10.891686 33 H 5.004947 6.456877 8.791505 8.601569 9.775759 34 H 2.958427 3.054238 4.257377 4.664360 6.007926 35 H 4.882070 5.286692 6.702682 6.299713 7.006805 36 H 1.085501 2.132710 4.487612 3.914816 4.949134 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870130 5.065362 4.654246 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751391 4.143579 6.476990 6.201766 7.348555 43 H 3.087644 4.117409 6.093165 6.141793 7.421047 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915087 13.234446 13.614953 12.740949 11.365944 33 H 11.059542 12.181575 12.161577 11.015697 9.766450 34 H 6.925323 8.205102 8.662706 7.960928 6.634063 35 H 8.108886 8.964895 8.855024 7.867099 6.880750 36 H 6.273099 7.337218 7.316499 6.226981 4.935291 37 H 2.908851 4.244462 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615680 9.730516 9.748879 8.657775 7.388433 43 H 8.523816 9.739688 9.983835 9.070037 7.753011 31 32 33 34 35 31 C 0.000000 32 H 15.027367 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058812 5.528125 6.131059 0.000000 35 H 9.979559 7.856341 7.020256 4.186050 0.000000 36 H 8.635673 6.862996 4.858768 3.969445 5.130698 37 H 6.626188 9.746412 9.768498 4.951873 7.500150 38 H 4.586269 11.770394 11.275319 6.808626 8.466457 39 H 2.674212 14.048116 13.162819 8.982109 9.872256 40 H 2.674194 13.215039 11.195973 8.583421 8.043716 41 H 4.599858 10.737647 8.880371 6.245658 6.217198 42 H 11.057500 5.194269 2.568164 4.799989 6.248253 43 H 11.346315 4.809667 3.514609 4.755881 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626475 2.240999 0.000000 39 H 8.338376 4.694445 2.459316 0.000000 40 H 6.546135 6.338405 4.959185 4.301993 0.000000 41 H 4.126989 4.792729 4.296606 4.958212 2.482295 42 H 2.485793 7.482428 8.850083 10.701310 8.920661 43 H 3.242053 6.968857 8.560430 10.613101 9.504441 41 42 43 41 H 0.000000 42 H 6.565479 0.000000 43 H 7.117892 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277816 0.0637782 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4036146541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000034 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2914 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2219 164. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000073 -0.000001043 2 9 0.000000159 0.000001434 -0.000000105 3 9 0.000000171 0.000001203 0.000001040 4 8 -0.000000007 0.000000716 -0.000000721 5 1 0.000000165 0.000001264 -0.000000927 6 7 0.000000219 0.000002411 0.000000212 7 7 0.000000293 0.000001984 -0.000000431 8 7 0.000000372 0.000001462 -0.000000012 9 7 -0.000000228 -0.000000585 -0.000000031 10 7 -0.000000567 -0.000003681 0.000000634 11 6 0.000000424 0.000002600 -0.000000691 12 6 0.000000288 0.000002053 0.000000469 13 6 0.000000215 0.000000980 -0.000000088 14 6 0.000000229 0.000000933 -0.000000239 15 6 -0.000000061 0.000001012 -0.000000002 16 6 0.000000240 0.000000928 -0.000000063 17 6 0.000000240 0.000001444 0.000000325 18 6 0.000000107 0.000001034 0.000000687 19 6 0.000000430 0.000001247 0.000001178 20 6 0.000000354 0.000001115 0.000000897 21 6 0.000000093 0.000000169 0.000000292 22 6 -0.000000115 -0.000000332 -0.000000320 23 6 -0.000000259 -0.000000897 -0.000000926 24 6 -0.000000042 -0.000001057 -0.000000505 25 6 -0.000000226 -0.000001623 -0.000000213 26 6 -0.000000414 -0.000002060 -0.000000430 27 6 -0.000000405 -0.000002650 -0.000000481 28 6 -0.000000420 -0.000002613 0.000000322 29 6 -0.000000331 -0.000002345 0.000000616 30 6 -0.000000207 -0.000001651 0.000000424 31 6 -0.000000389 -0.000003259 0.000000356 32 1 0.000000322 0.000002809 -0.000000703 33 1 0.000000373 0.000001831 0.000000773 34 1 0.000000097 0.000001033 -0.000000556 35 1 0.000000207 0.000001152 0.000001037 36 1 0.000000051 0.000000055 0.000000386 37 1 -0.000000253 -0.000001019 -0.000001399 38 1 -0.000000362 -0.000001923 -0.000001068 39 1 -0.000000482 -0.000002869 -0.000000686 40 1 -0.000000300 -0.000002384 0.000001078 41 1 -0.000000188 -0.000001457 0.000000717 42 1 0.000000194 0.000000839 0.000000446 43 1 0.000000025 0.000000769 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000062 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 61 DE= 1.27D-10 DEPred=-3.17D-11 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00011 0.00129 0.00233 0.00394 0.00832 Eigenvalues --- 0.01187 0.01499 0.01557 0.01718 0.01762 Eigenvalues --- 0.01809 0.01874 0.01949 0.01997 0.02082 Eigenvalues --- 0.02102 0.02142 0.02152 0.02171 0.02181 Eigenvalues --- 0.02196 0.02205 0.02216 0.02243 0.02368 Eigenvalues --- 0.02454 0.02504 0.02540 0.02565 0.02701 Eigenvalues --- 0.03225 0.03345 0.04251 0.05127 0.05776 Eigenvalues --- 0.05970 0.05999 0.06669 0.06728 0.07348 Eigenvalues --- 0.07888 0.08512 0.09156 0.10236 0.12666 Eigenvalues --- 0.12925 0.14079 0.15785 0.15852 0.15967 Eigenvalues --- 0.15983 0.16001 0.16007 0.16025 0.16121 Eigenvalues --- 0.16402 0.16917 0.18097 0.19361 0.21104 Eigenvalues --- 0.21971 0.22400 0.22762 0.22823 0.23704 Eigenvalues --- 0.23911 0.24202 0.24610 0.24768 0.24967 Eigenvalues --- 0.25109 0.26011 0.26833 0.27800 0.28283 Eigenvalues --- 0.29740 0.29854 0.30751 0.32073 0.32629 Eigenvalues --- 0.33245 0.33799 0.34306 0.34662 0.34979 Eigenvalues --- 0.35012 0.35266 0.35308 0.35400 0.35427 Eigenvalues --- 0.35452 0.35520 0.35584 0.35676 0.35941 Eigenvalues --- 0.36106 0.36330 0.38208 0.40227 0.41924 Eigenvalues --- 0.42513 0.43502 0.45712 0.45808 0.46487 Eigenvalues --- 0.46588 0.47770 0.48128 0.49326 0.49842 Eigenvalues --- 0.50581 0.51102 0.51999 0.52354 0.53697 Eigenvalues --- 0.55122 0.56130 0.56907 0.58960 0.62242 Eigenvalues --- 0.65341 0.67872 1.29839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.00889897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08509031D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011856 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 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 -0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 0.00001 0.00001 2.10852 A26 2.03196 0.00000 0.00000 -0.00001 -0.00001 2.03196 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94752 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 0.00000 0.00001 0.00001 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15340 -0.00000 0.00000 -0.00001 -0.00001 2.15339 A41 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08498 0.00000 0.00000 0.00001 0.00001 2.08499 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03214 -0.00000 0.00000 -0.00000 -0.00000 2.03214 A46 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12844 A47 1.93509 -0.00000 0.00000 -0.00000 -0.00000 1.93509 A48 1.94949 0.00000 0.00000 0.00000 0.00000 1.94949 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A54 2.25102 0.00000 0.00000 -0.00000 -0.00000 2.25102 A55 1.99650 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 A57 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 0.00000 0.00000 -0.00000 -0.00000 3.13765 D3 -0.00906 0.00000 0.00000 -0.00000 -0.00000 -0.00906 D4 3.13166 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0.00002 1.22532 D23 2.30586 -0.00000 0.00000 0.00001 0.00001 2.30587 D24 0.15259 -0.00000 0.00000 0.00001 0.00001 0.15260 D25 -1.92438 -0.00000 0.00000 0.00000 0.00000 -1.92437 D26 -0.00557 0.00000 0.00000 0.00000 0.00000 -0.00556 D27 -3.13536 -0.00000 0.00000 0.00001 0.00001 -3.13535 D28 -0.00171 0.00000 0.00000 -0.00001 -0.00001 -0.00172 D29 -3.13784 0.00000 0.00000 0.00000 0.00000 -3.13783 D30 1.20780 0.00000 0.00000 0.00002 0.00002 1.20782 D31 -1.29199 0.00000 0.00000 0.00002 0.00002 -1.29197 D32 -2.59607 0.00000 0.00000 0.00002 0.00002 -2.59605 D33 -2.96639 -0.00000 0.00000 0.00002 0.00002 -2.96638 D34 0.81700 0.00000 0.00000 0.00002 0.00002 0.81702 D35 -0.48708 0.00000 0.00000 0.00002 0.00002 -0.48706 D36 -0.86412 0.00000 0.00000 0.00002 0.00002 -0.86411 D37 2.91927 0.00000 0.00000 0.00002 0.00002 2.91929 D38 1.61519 0.00000 0.00000 0.00002 0.00002 1.61521 D39 -0.03992 0.00000 0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56012 -0.00000 0.00000 0.00000 0.00000 -2.56012 D41 2.45096 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-0.00002 -0.00002 -0.20651 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55852 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03008 0.00000 0.00000 0.00001 0.00001 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21000 0.00000 0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50801 0.00000 0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 0.00000 -0.00001 -0.00001 0.50609 D70 -2.43533 -0.00000 0.00000 -0.00001 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00000 0.00001 0.00001 -0.27035 D72 2.65604 0.00000 0.00000 0.00001 0.00001 2.65605 D73 2.74673 -0.00000 0.00000 0.00002 0.00002 2.74675 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25209 D75 -0.11274 0.00000 0.00000 0.00001 0.00001 -0.11272 D76 3.01561 0.00000 0.00000 0.00001 0.00001 3.01563 D77 1.20683 0.00000 0.00000 0.00002 0.00002 1.20684 D78 -1.94801 0.00000 0.00000 0.00002 0.00002 -1.94799 D79 -2.73003 0.00000 0.00000 0.00001 0.00001 -2.73002 D80 0.39832 0.00000 0.00000 0.00001 0.00001 0.39833 D81 0.00815 -0.00000 0.00000 0.00000 0.00000 0.00816 D82 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13248 0.00000 0.00000 0.00003 0.00003 -3.13245 D84 0.00317 -0.00000 0.00000 0.00001 0.00001 0.00318 D85 -3.06011 -0.00000 0.00000 0.00018 0.00018 -3.05992 D86 0.08280 0.00000 0.00000 0.00018 0.00018 0.08299 D87 0.08768 0.00000 0.00000 0.00020 0.00020 0.08787 D88 -3.05260 0.00000 0.00000 0.00020 0.00020 -3.05240 D89 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13543 D90 0.01178 0.00000 0.00000 0.00002 0.00002 0.01181 D91 0.00484 0.00000 0.00000 0.00001 0.00001 0.00485 D92 -3.13112 -0.00000 0.00000 0.00002 0.00002 -3.13110 D93 3.13654 -0.00000 0.00000 -0.00001 -0.00001 3.13653 D94 -0.00394 -0.00000 0.00000 -0.00001 -0.00001 -0.00395 D95 -0.00376 -0.00000 0.00000 -0.00001 -0.00001 -0.00377 D96 3.13894 0.00000 0.00000 -0.00001 -0.00001 3.13893 D97 -0.00247 0.00000 0.00000 -0.00001 -0.00001 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 0.00000 0.00000 -0.00002 -0.00002 3.13356 D100 -0.00532 0.00000 0.00000 -0.00001 -0.00001 -0.00533 D101 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D104 -0.00215 -0.00000 0.00000 -0.00001 -0.00001 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000661 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-3.771914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646890 5.300942 7.296873 2 9 0 -1.111817 7.920949 3.842838 3 9 0 3.888598 9.620307 3.883684 4 8 0 3.115262 5.624530 4.903751 5 1 0 3.257184 5.387640 3.965611 6 7 0 5.256046 7.457443 0.950138 7 7 0 4.349276 6.053450 2.457851 8 7 0 4.951159 7.088672 3.082012 9 7 0 2.054263 7.542671 8.479331 10 7 0 -0.391013 9.413490 15.446515 11 6 0 4.555366 6.320538 1.180821 12 6 0 5.483303 7.914935 2.169725 13 6 0 4.939541 7.173693 4.534420 14 6 0 3.539831 6.927024 5.063279 15 6 0 2.419490 8.005378 4.927434 16 6 0 1.063627 7.509158 4.595356 17 6 0 0.117153 8.359866 4.155057 18 6 0 0.345562 9.791201 4.256603 19 6 0 1.633174 10.179890 4.202745 20 6 0 2.658731 9.344425 4.365326 21 6 0 3.075541 7.577826 6.296617 22 6 0 2.296268 6.917806 7.364833 23 6 0 1.009102 5.522562 8.872324 24 6 0 1.323786 6.765004 9.351214 25 6 0 0.953305 7.318346 10.667593 26 6 0 0.296002 6.536011 11.626702 27 6 0 -0.052968 7.069988 12.856768 28 6 0 0.257726 8.404731 13.144189 29 6 0 0.917389 9.195972 12.197603 30 6 0 1.260691 8.651268 10.969268 31 6 0 -0.101657 8.963455 14.419490 32 1 0 4.187214 5.673361 0.398012 33 1 0 6.011148 8.818714 2.437612 34 1 0 0.834568 6.458358 4.722743 35 1 0 -0.485942 10.427137 4.555278 36 1 0 3.702754 8.371865 6.689578 37 1 0 0.445132 4.733832 9.348247 38 1 0 0.056816 5.498925 11.418523 39 1 0 -0.561156 6.461090 13.595814 40 1 0 1.155722 10.228501 12.427011 41 1 0 1.771051 9.254637 10.228205 42 1 0 5.326046 8.148644 4.820280 43 1 0 5.584836 6.391766 4.943728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944075 5.281443 0.000000 4 O 2.826280 4.926182 4.195810 0.000000 5 H 3.701064 5.051821 4.280288 0.977940 0.000000 6 N 7.612986 7.009438 3.892761 4.855263 4.168046 7 N 5.593326 5.935425 3.868810 2.772939 1.977197 8 N 5.646169 6.166945 2.860226 2.972030 2.558086 9 N 2.567004 5.627098 5.366688 4.194014 5.144400 10 N 9.353222 11.721457 12.331136 11.738826 12.701494 11 C 6.848715 6.462555 4.317236 4.051979 3.211017 12 C 6.916551 6.804039 2.896383 4.281177 3.816809 13 C 4.688272 6.136417 2.741142 2.421633 2.518702 14 C 3.349077 4.910722 2.960888 1.379202 1.911666 15 C 3.677652 3.695078 2.419853 2.480544 2.911939 16 C 3.537599 2.338463 3.597762 2.802880 3.115945 17 C 4.644148 1.341826 3.985744 4.126894 4.327795 18 C 5.576658 2.406865 3.566704 5.044916 5.287113 19 C 5.777366 3.573140 2.345607 4.841415 5.065502 20 C 5.095836 4.064026 1.349320 3.786283 4.021700 21 C 2.868058 4.865464 3.264206 2.399378 3.203670 22 C 1.743720 5.002578 4.685875 2.898316 3.849607 23 C 1.714040 5.962071 7.068914 4.493982 5.398880 24 C 2.543264 6.132747 6.680188 4.928488 5.885566 25 C 3.989076 7.155777 7.741860 6.384743 7.345206 26 C 4.700820 8.030476 9.076010 7.346910 8.293351 27 C 6.077127 9.115714 10.127009 8.682022 9.635356 28 C 6.764199 9.414077 10.020870 9.154226 10.116615 29 C 6.302426 8.691689 8.839083 8.413448 9.367162 30 C 4.986012 7.546401 7.619083 7.027877 7.980505 31 C 8.197749 10.675805 11.285247 10.585191 11.547807 32 H 7.361129 6.708070 5.274226 4.631754 3.697885 33 H 7.418483 7.315550 2.690519 4.966972 4.657399 34 H 2.936941 2.588787 4.475381 2.435076 2.754769 35 H 6.192188 2.679603 4.498735 6.012914 6.305175 36 H 3.745124 5.611359 3.076717 3.328990 4.064988 37 H 2.444171 6.549148 8.099170 5.260844 6.108017 38 H 4.422164 8.038838 9.404368 7.198064 8.111759 39 H 6.774811 9.876991 11.140307 9.474589 10.415029 40 H 7.130245 9.173580 8.990381 9.035252 9.972230 41 H 4.923396 7.131800 6.698558 6.582886 7.508818 42 H 5.270589 6.515621 2.260368 3.356439 3.554405 43 H 4.715359 6.956689 3.797946 2.586319 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613856 6.142408 0.000000 10 N 15.679934 14.229041 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088350 7.811363 15.412431 12 C 1.322247 2.198672 1.340954 7.190830 14.595424 13 C 3.609400 2.432180 1.454941 4.901357 12.349304 14 C 4.488281 2.864714 2.437907 3.775626 11.377418 15 C 4.915808 3.692281 3.264243 3.600481 10.978741 16 C 5.555778 4.181328 4.192842 4.008460 11.112610 17 C 6.123242 5.109885 5.112237 4.808279 11.351888 18 C 6.363332 5.765068 5.467618 5.080057 11.220487 19 C 5.578206 5.239215 4.671263 5.041967 11.450199 20 C 4.687244 4.162562 3.462737 4.531748 11.493409 21 C 5.775286 4.322297 3.753785 2.410080 9.955264 22 C 7.085182 5.388917 5.041844 1.300435 8.874880 23 C 9.194636 7.251488 7.177759 2.308170 7.766571 24 C 9.301625 7.561638 7.250206 1.377876 6.863505 25 C 10.628352 8.973987 8.577682 2.459861 5.388405 26 C 11.808475 10.036420 9.746160 3.743098 4.831443 27 C 13.042377 11.338015 10.981234 4.881168 3.508998 28 C 13.212701 11.681915 11.180686 5.072632 2.595989 29 C 12.179979 10.794260 10.188523 4.225095 3.509225 30 C 10.852237 9.419779 8.847037 2.838754 4.832686 31 C 14.573829 13.090445 12.553253 6.477044 1.158032 32 H 2.151788 2.100872 3.128988 8.564550 16.168059 33 H 2.153095 3.226285 2.128820 7.334003 14.511133 34 H 5.897473 4.200816 4.476115 4.095772 11.190806 35 H 7.401794 6.848918 6.548124 5.492811 10.938717 36 H 6.015817 4.868322 4.027361 2.570662 9.722543 37 H 10.054411 8.028779 8.069402 3.351700 7.732219 38 H 11.851366 9.951199 9.796903 4.099456 5.634632 39 H 13.955131 12.179193 11.887788 5.847104 3.488654 40 H 12.498402 11.270048 10.563753 4.858521 3.489131 41 H 10.072618 8.790521 8.116192 2.463655 5.650708 42 H 3.932005 3.305297 2.070183 4.945748 12.132661 43 H 4.146388 2.796543 2.086435 5.127379 12.455927 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058647 3.622941 1.516484 0.000000 15 C 4.630094 4.123117 2.682689 1.560919 0.000000 16 C 5.026342 5.057853 3.890882 2.586391 1.481511 17 C 5.718625 5.738908 4.980597 3.820029 2.454176 18 C 6.263257 5.854214 5.294636 4.365500 2.817863 19 C 5.706649 4.907819 4.480993 3.867428 2.423215 20 C 4.783534 3.852572 3.153215 2.665953 1.471818 21 C 5.471931 4.789802 2.596759 1.469773 1.577298 22 C 6.610768 6.175808 3.881186 2.616044 2.671874 23 C 8.507172 8.406353 6.082105 4.783924 4.869880 24 C 8.797499 8.378408 6.036739 4.829441 4.723233 25 C 10.196534 9.648345 7.316202 6.184787 5.964154 26 C 11.282953 10.874003 8.501150 7.331701 7.179723 27 C 12.574823 12.065535 9.705533 8.582955 8.358369 28 C 12.881605 12.164926 9.877397 8.846296 8.505749 29 C 11.952928 11.092653 8.887726 7.932459 7.518588 30 C 10.587770 9.787982 7.558070 6.561113 6.185769 31 C 14.280589 13.503626 11.239730 10.244324 9.867787 32 H 1.080353 3.137429 4.463952 4.873960 5.392478 33 H 3.152730 1.080371 2.872462 4.071857 4.445305 34 H 5.138924 5.500023 4.171088 2.766597 2.224218 35 H 7.325702 6.901733 6.326231 5.358704 3.800651 36 H 5.939806 4.879366 2.758616 2.181504 2.210482 37 H 9.280006 9.329189 7.023216 5.722605 5.843346 38 H 11.212607 10.992003 8.604460 7.386474 7.348386 39 H 13.428723 13.007869 10.624233 9.478362 9.295692 40 H 12.381702 11.370685 9.270498 8.414766 7.923575 41 H 9.910425 8.973000 6.840237 5.934883 5.484460 42 H 4.145067 2.665482 1.087028 2.177605 2.912057 43 H 3.901840 3.166299 1.093320 2.117271 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758865 2.369195 1.346077 0.000000 20 C 2.442432 2.733713 2.358427 1.332742 0.000000 21 C 2.635679 3.734960 4.063677 3.638058 2.650376 22 C 3.088544 4.138929 4.660767 4.591262 3.875165 23 C 4.716142 5.576600 6.321902 6.624586 6.135222 24 C 4.820751 5.567728 6.005818 6.185783 5.770145 25 C 6.076236 6.648085 6.898199 7.102458 6.836084 26 C 7.139754 7.693107 8.057113 8.377411 8.136170 27 C 8.348089 8.798437 9.029212 9.349154 9.199509 28 C 8.633312 8.990343 8.995510 9.219137 9.149661 29 C 7.788510 8.125392 7.983781 8.086915 8.024891 30 C 6.478426 6.915639 6.869991 6.947032 6.785796 31 C 9.999323 10.284492 10.206343 10.434137 10.433173 32 H 5.544785 6.156142 6.826684 6.427124 5.617165 33 H 5.554166 6.156244 6.029372 4.912754 3.902711 34 H 1.082994 2.110138 3.400625 3.841610 3.432885 35 H 3.304145 2.190322 1.088587 2.162421 3.331263 36 H 3.477790 4.390953 4.382307 3.706272 2.727270 37 H 5.538497 6.342311 7.177168 7.585986 7.140525 38 H 7.184032 7.806827 8.354645 8.744358 8.444254 39 H 9.205792 9.653670 9.956537 10.338003 10.192311 40 H 8.290846 8.543749 8.222114 8.238257 8.248115 41 H 5.939372 6.357603 6.162788 6.097645 5.930379 42 H 4.315988 5.255444 5.274556 4.259650 2.958284 43 H 4.670253 5.864382 6.283175 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539871 1.475227 0.000000 26 C 6.100903 4.723384 3.020296 2.507313 1.401422 27 C 7.285674 5.975234 4.404352 3.778541 2.422139 28 C 7.450712 6.306153 5.207716 4.267534 2.792417 29 C 6.488270 5.517881 4.955788 3.765194 2.422333 30 C 5.126365 4.131496 3.774821 2.485974 1.400776 31 C 8.831513 7.726766 6.621524 5.705479 4.230373 32 H 6.297328 7.325360 9.051911 9.463125 10.891668 33 H 5.004948 6.456879 8.791507 8.601569 9.775759 34 H 2.958420 3.054226 4.257370 4.664345 6.007904 35 H 4.882110 5.286747 6.702753 6.299789 7.006882 36 H 1.085501 2.132712 4.487613 3.914818 4.949139 37 H 4.931511 3.482869 1.080120 2.213075 2.945951 38 H 6.298290 4.843632 2.718554 2.735312 2.162841 39 H 8.231096 6.870123 5.065363 4.654245 3.406312 40 H 6.949353 6.155257 5.899420 4.635146 3.406688 41 H 4.468868 3.733033 4.043188 2.677206 2.147322 42 H 2.751395 4.143581 6.476988 6.201767 7.348559 43 H 3.087654 4.117420 6.093170 6.141807 7.421069 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437957 2.455464 3.722564 32 H 11.915081 13.234436 13.614929 12.740913 11.365909 33 H 11.059520 12.181558 12.161581 11.015721 9.766475 34 H 6.925368 8.205131 8.662671 7.960836 6.633966 35 H 8.109089 8.965079 8.855087 7.867034 6.880676 36 H 6.273078 7.337204 7.316509 6.227017 4.935330 37 H 2.908856 4.244461 5.283919 5.315312 4.317308 38 H 1.084479 2.132800 3.385557 3.875010 3.404175 39 H 2.148892 1.084066 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394479 3.874155 3.393443 2.147255 1.083372 42 H 8.615643 9.730490 9.748893 8.657831 7.388490 43 H 8.523773 9.739662 9.983872 9.070134 7.753109 31 32 33 34 35 31 C 0.000000 32 H 15.027340 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058773 5.528087 6.131075 0.000000 35 H 9.979614 7.856184 7.020236 4.186048 0.000000 36 H 8.635685 6.862975 4.858762 3.969438 5.130745 37 H 6.626175 9.746414 9.768504 4.951862 7.500212 38 H 4.586271 11.770398 11.275275 6.808735 8.466758 39 H 2.674212 14.048114 13.162790 8.982173 9.872511 40 H 2.674194 13.214993 11.196015 8.583289 8.043550 41 H 4.599857 10.737601 8.880417 6.245501 6.216983 42 H 11.057518 5.194267 2.568164 4.799995 6.248277 43 H 11.346358 4.809676 3.514603 4.755871 7.299963 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626430 2.241027 0.000000 39 H 8.338350 4.694450 2.459318 0.000000 40 H 6.546190 6.338384 4.959186 4.301994 0.000000 41 H 4.127063 4.792710 4.296606 4.958213 2.482295 42 H 2.485795 7.482429 8.850006 10.701261 8.920749 43 H 3.242070 6.968866 8.560323 10.613040 9.504584 41 42 43 41 H 0.000000 42 H 6.565582 0.000000 43 H 7.118054 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050836021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000100 0.000089 -0.000059 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1857 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000000189 -0.000001066 2 9 0.000000445 0.000001587 -0.000000018 3 9 0.000000379 0.000001403 0.000000942 4 8 0.000000006 0.000000969 -0.000000678 5 1 0.000000193 0.000001204 -0.000001125 6 7 0.000000353 0.000002580 0.000000440 7 7 0.000000270 0.000001817 -0.000000639 8 7 0.000000324 0.000001750 0.000000288 9 7 -0.000000129 -0.000000864 -0.000000114 10 7 -0.000000455 -0.000003748 0.000000516 11 6 0.000000265 0.000002387 -0.000000411 12 6 0.000000412 0.000001896 0.000000035 13 6 0.000000174 0.000000914 -0.000000120 14 6 -0.000000104 0.000000893 -0.000000255 15 6 0.000000426 0.000000470 0.000000149 16 6 -0.000000060 0.000001126 -0.000000127 17 6 -0.000000022 0.000000910 0.000000164 18 6 0.000000509 0.000001517 0.000000831 19 6 0.000000153 0.000000888 0.000001210 20 6 0.000000040 0.000001433 0.000000795 21 6 -0.000000041 0.000000404 0.000000145 22 6 0.000000051 -0.000000117 -0.000000162 23 6 -0.000000054 -0.000000741 -0.000001122 24 6 -0.000000259 -0.000001017 -0.000000310 25 6 -0.000000266 -0.000001666 -0.000000218 26 6 -0.000000262 -0.000001853 -0.000000609 27 6 -0.000000358 -0.000002640 -0.000000525 28 6 -0.000000382 -0.000002681 0.000000209 29 6 -0.000000265 -0.000002413 0.000000486 30 6 -0.000000302 -0.000001783 0.000000398 31 6 -0.000000621 -0.000003088 0.000000812 32 1 0.000000406 0.000002792 -0.000000759 33 1 0.000000312 0.000001890 0.000000789 34 1 0.000000136 0.000000949 -0.000000605 35 1 0.000000205 0.000001129 0.000001085 36 1 0.000000031 0.000000077 0.000000528 37 1 -0.000000238 -0.000000980 -0.000001296 38 1 -0.000000412 -0.000001986 -0.000001086 39 1 -0.000000525 -0.000002856 -0.000000641 40 1 -0.000000271 -0.000002367 0.000001161 41 1 -0.000000151 -0.000001510 0.000000709 42 1 0.000000136 0.000000825 0.000000508 43 1 0.000000149 0.000000690 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 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 0.000000276 RMS 0.000000074 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 62 DE= -1.59D-11 DEPred=-3.77D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 4.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00010 0.00151 0.00266 0.00364 0.00792 Eigenvalues --- 0.01159 0.01491 0.01560 0.01705 0.01793 Eigenvalues --- 0.01809 0.01877 0.01950 0.01992 0.02082 Eigenvalues --- 0.02100 0.02146 0.02151 0.02173 0.02178 Eigenvalues --- 0.02194 0.02205 0.02218 0.02243 0.02358 Eigenvalues --- 0.02435 0.02505 0.02542 0.02579 0.02705 Eigenvalues --- 0.03221 0.03335 0.04273 0.05174 0.05770 Eigenvalues --- 0.05942 0.05991 0.06683 0.06741 0.07351 Eigenvalues --- 0.08065 0.08504 0.09153 0.10123 0.12605 Eigenvalues --- 0.12934 0.14173 0.15780 0.15889 0.15971 Eigenvalues --- 0.15983 0.16001 0.16006 0.16030 0.16122 Eigenvalues --- 0.16377 0.16958 0.18101 0.19611 0.21194 Eigenvalues --- 0.21999 0.22350 0.22779 0.22866 0.23790 Eigenvalues --- 0.23933 0.24198 0.24612 0.24750 0.25032 Eigenvalues --- 0.25176 0.26017 0.26860 0.27826 0.28288 Eigenvalues --- 0.29644 0.29951 0.30584 0.32057 0.32786 Eigenvalues --- 0.33292 0.33692 0.34307 0.34684 0.34978 Eigenvalues --- 0.35009 0.35266 0.35276 0.35348 0.35428 Eigenvalues --- 0.35455 0.35533 0.35586 0.35684 0.35940 Eigenvalues --- 0.36112 0.36401 0.38193 0.40250 0.41933 Eigenvalues --- 0.42515 0.43584 0.45728 0.45813 0.46571 Eigenvalues --- 0.46595 0.47717 0.48192 0.49371 0.50078 Eigenvalues --- 0.50880 0.51225 0.51937 0.52298 0.53671 Eigenvalues --- 0.55053 0.55690 0.56912 0.58756 0.62191 Eigenvalues --- 0.65223 0.67734 1.29916 Eigenvalue 1 is 9.93D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50242 0.49873 0.47904 0.47535 0.06241 D83 D90 D4 D99 D24 1 0.06210 0.05874 -0.04966 -0.04860 -0.04343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.38988891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28499 0.71501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 0.00000 -0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 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2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 0.00000 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-0.00001 0.00001 3.06652 D55 -2.48428 -0.00000 0.00002 -0.00002 0.00001 -2.48427 D56 0.52013 -0.00000 0.00002 -0.00001 0.00000 0.52013 D57 1.22939 0.00000 0.00004 -0.00002 0.00002 1.22940 D58 -2.04939 0.00000 0.00003 -0.00002 0.00001 -2.04938 D59 -0.20651 -0.00000 0.00001 -0.00001 0.00001 -0.20650 D60 -2.55852 -0.00000 0.00001 -0.00000 0.00001 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00001 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83376 0.00000 0.00001 -0.00001 0.00000 -2.83376 D68 0.50800 0.00000 0.00001 -0.00001 0.00000 0.50800 D69 0.50609 0.00000 0.00000 -0.00001 -0.00000 0.50608 D70 -2.43534 0.00000 0.00001 -0.00001 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00001 0.00000 -0.27034 D72 2.65605 0.00000 -0.00001 0.00001 0.00000 2.65605 D73 2.74675 0.00000 -0.00001 0.00001 -0.00001 2.74674 D74 -0.25209 -0.00000 -0.00001 0.00000 -0.00000 -0.25209 D75 -0.11272 -0.00000 -0.00001 0.00002 0.00001 -0.11271 D76 3.01563 0.00000 -0.00001 0.00002 0.00002 3.01564 D77 1.20684 -0.00000 -0.00001 0.00002 0.00001 1.20686 D78 -1.94799 -0.00000 -0.00001 0.00002 0.00001 -1.94798 D79 -2.73002 -0.00000 -0.00001 0.00002 0.00001 -2.73001 D80 0.39833 -0.00000 -0.00001 0.00002 0.00001 0.39834 D81 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D83 -3.13245 -0.00000 -0.00002 0.00000 -0.00002 -3.13247 D84 0.00318 -0.00000 -0.00001 -0.00000 -0.00001 0.00317 D85 -3.05992 -0.00000 -0.00013 -0.00001 -0.00014 -3.06006 D86 0.08299 -0.00000 -0.00013 -0.00000 -0.00014 0.08285 D87 0.08787 -0.00000 -0.00014 -0.00000 -0.00014 0.08773 D88 -3.05240 -0.00000 -0.00014 -0.00000 -0.00014 -3.05254 D89 -3.13543 0.00000 -0.00001 0.00000 -0.00001 -3.13544 D90 0.01181 -0.00000 -0.00002 0.00000 -0.00002 0.01179 D91 0.00485 0.00000 -0.00001 0.00000 -0.00001 0.00484 D92 -3.13110 -0.00000 -0.00002 -0.00000 -0.00002 -3.13112 D93 3.13653 0.00000 0.00001 -0.00000 0.00000 3.13654 D94 -0.00395 -0.00000 0.00001 -0.00000 0.00000 -0.00394 D95 -0.00377 0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.13893 -0.00000 0.00000 0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00001 0.00000 0.00001 3.13357 D100 -0.00533 0.00000 0.00001 0.00000 0.00001 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00001 0.00000 0.00001 3.13787 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.617303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646953 5.300925 7.296891 2 9 0 -1.111832 7.920894 3.842883 3 9 0 3.888558 9.620318 3.883659 4 8 0 3.115295 5.624534 4.903756 5 1 0 3.257221 5.387639 3.965617 6 7 0 5.256018 7.457454 0.950122 7 7 0 4.349298 6.053449 2.457852 8 7 0 4.951158 7.088691 3.082001 9 7 0 2.054271 7.542674 8.479329 10 7 0 -0.391036 9.413508 15.446497 11 6 0 4.555370 6.320533 1.180819 12 6 0 5.483273 7.914962 2.169703 13 6 0 4.939548 7.173724 4.534409 14 6 0 3.539845 6.927035 5.063277 15 6 0 2.419487 8.005371 4.927435 16 6 0 1.063627 7.509131 4.595372 17 6 0 0.117136 8.359826 4.155088 18 6 0 0.345526 9.791165 4.256634 19 6 0 1.633132 10.179872 4.202760 20 6 0 2.658703 9.344421 4.365324 21 6 0 3.075553 7.577833 6.296616 22 6 0 2.296294 6.917804 7.364837 23 6 0 1.009156 5.522544 8.872338 24 6 0 1.323808 6.764999 9.351217 25 6 0 0.953311 7.318347 10.667589 26 6 0 0.295875 6.536057 11.626644 27 6 0 -0.053101 7.070038 12.856706 28 6 0 0.257716 8.404741 13.144179 29 6 0 0.917508 9.195938 12.197645 30 6 0 1.260816 8.651230 10.969313 31 6 0 -0.101675 8.963470 14.419475 32 1 0 4.187228 5.673341 0.398018 33 1 0 6.011097 8.818757 2.437579 34 1 0 0.834586 6.458328 4.722759 35 1 0 -0.485983 10.427089 4.555322 36 1 0 3.702755 8.371883 6.689572 37 1 0 0.445216 4.733799 9.348270 38 1 0 0.056579 5.499005 11.418423 39 1 0 -0.561394 6.461175 13.595709 40 1 0 1.155933 10.228437 12.427091 41 1 0 1.771273 9.254566 10.228292 42 1 0 5.326038 8.148683 4.820260 43 1 0 5.584858 6.391810 4.943718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138609 0.000000 3 F 5.944081 5.281440 0.000000 4 O 2.826277 4.926188 4.195811 0.000000 5 H 3.701063 5.051838 4.280289 0.977940 0.000000 6 N 7.612979 7.009448 3.892759 4.855257 4.168037 7 N 5.593322 5.935453 3.868819 2.772937 1.977192 8 N 5.646165 6.166957 2.860229 2.972027 2.558081 9 N 2.567004 5.627068 5.366694 4.194015 5.144401 10 N 9.353225 11.721404 12.331136 11.738827 12.701496 11 C 6.848710 6.462579 4.317241 4.051974 3.211010 12 C 6.916545 6.804042 2.896378 4.281172 3.816802 13 C 4.688269 6.136422 2.741146 2.421633 2.518699 14 C 3.349075 4.910725 2.960891 1.379202 1.911667 15 C 3.677656 3.695079 2.419854 2.480543 2.911943 16 C 3.537605 2.338463 3.597761 2.802882 3.115955 17 C 4.644151 1.341826 3.985742 4.126898 4.327809 18 C 5.576659 2.406865 3.566703 5.044919 5.287126 19 C 5.777366 3.573139 2.345607 4.841416 5.065510 20 C 5.095840 4.064026 1.349320 3.786284 4.021705 21 C 2.868058 4.865460 3.264213 2.399379 3.203671 22 C 1.743720 5.002567 4.685882 2.898315 3.849608 23 C 1.714040 5.962054 7.068919 4.493981 5.398880 24 C 2.543264 6.132714 6.680193 4.928489 5.885567 25 C 3.989078 7.155732 7.741864 6.384744 7.345207 26 C 4.700822 8.030339 9.076004 7.346919 8.293357 27 C 6.077129 9.115584 10.127003 8.682029 9.635360 28 C 6.764202 9.414025 10.020871 9.154227 10.116616 29 C 6.302429 8.691720 8.839095 8.413442 9.367160 30 C 4.986014 7.546447 7.619098 7.027871 7.980503 31 C 8.197752 10.675752 11.285248 10.585192 11.547809 32 H 7.361123 6.708102 5.274233 4.631749 3.697878 33 H 7.418477 7.315542 2.690505 4.966967 4.657392 34 H 2.936950 2.588789 4.475379 2.435078 2.754777 35 H 6.192187 2.679603 4.498735 6.012915 6.305187 36 H 3.745122 5.611353 3.076729 3.328991 4.064990 37 H 2.444169 6.549142 8.099176 5.260840 6.108014 38 H 4.422166 8.038628 9.404358 7.198082 8.111771 39 H 6.774813 9.876810 11.140295 9.474601 10.415036 40 H 7.130248 9.173666 8.990399 9.035242 9.972225 41 H 4.923398 7.131930 6.698584 6.582872 7.508812 42 H 5.270587 6.515621 2.260372 3.356439 3.554402 43 H 4.715352 6.956695 3.797951 2.586320 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182140 6.613859 6.142411 0.000000 10 N 15.679932 14.229043 13.668379 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811362 15.412430 12 C 1.322247 2.198672 1.340954 7.190830 14.595424 13 C 3.609400 2.432180 1.454941 4.901362 12.349309 14 C 4.488278 2.864717 2.437907 3.775627 11.377418 15 C 4.915805 3.692290 3.264244 3.600476 10.978732 16 C 5.555777 4.181343 4.192846 4.008445 11.112588 17 C 6.123250 5.109910 5.112248 4.808253 11.351845 18 C 6.363345 5.765095 5.467630 5.080027 11.220436 19 C 5.578218 5.239239 4.671274 5.041946 11.450161 20 C 4.687248 4.162578 3.462743 4.531740 11.493393 21 C 5.775286 4.322301 3.753786 2.410081 9.955263 22 C 7.085179 5.388918 5.041844 1.300434 8.874880 23 C 9.194630 7.251485 7.177757 2.308169 7.766576 24 C 9.301622 7.561638 7.250208 1.377876 6.863506 25 C 10.628350 8.973989 8.577685 2.459861 5.388407 26 C 11.808476 10.036428 9.746178 3.743103 4.831444 27 C 13.042377 11.338022 10.981249 4.881171 3.508998 28 C 13.212698 11.681917 11.180689 5.072631 2.595989 29 C 12.179974 10.794257 10.188513 4.225090 3.509226 30 C 10.852232 9.419775 8.847025 2.838748 4.832686 31 C 14.573827 13.090447 12.553256 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564549 16.168057 33 H 2.153095 3.226285 2.128820 7.334003 14.511133 34 H 5.897466 4.200825 4.476116 4.095761 11.190790 35 H 7.401809 6.848945 6.548136 5.492775 10.938650 36 H 6.015821 4.868327 4.027364 2.570665 9.722543 37 H 10.054403 8.028773 8.069397 3.351700 7.732228 38 H 11.851372 9.951215 9.796935 4.099467 5.634631 39 H 13.955133 12.179203 11.887812 5.847109 3.488654 40 H 12.498394 11.270041 10.563733 4.858514 3.489131 41 H 10.072611 8.790511 8.116166 2.463642 5.650709 42 H 3.932006 3.305298 2.070183 4.945755 12.132668 43 H 4.146390 2.796539 2.086435 5.127385 12.455935 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058647 3.622939 1.516485 0.000000 15 C 4.630098 4.123111 2.682688 1.560917 0.000000 16 C 5.026351 5.057850 3.890884 2.586393 1.481511 17 C 5.718647 5.738911 4.980601 3.820031 2.454176 18 C 6.263283 5.854218 5.294639 4.365500 2.817863 19 C 5.706672 4.907823 4.480994 3.867427 2.423214 20 C 4.783547 3.852571 3.153216 2.665953 1.471818 21 C 5.471933 4.789801 2.596759 1.469773 1.577298 22 C 6.610767 6.175806 3.881187 2.616044 2.671874 23 C 8.507167 8.406349 6.082105 4.783924 4.869879 24 C 8.797497 8.378408 6.036744 4.829442 4.723228 25 C 10.196533 9.648346 7.316208 6.184788 5.964147 26 C 11.282952 10.874015 8.501183 7.331711 7.179694 27 C 12.574821 12.065546 9.705562 8.582963 8.358342 28 C 12.881605 12.164927 9.877403 8.846297 8.505741 29 C 11.952927 11.092643 8.887708 7.932451 7.518600 30 C 10.587770 9.787971 7.558048 6.561105 6.185786 31 C 14.280588 13.503627 11.239735 10.244324 9.867778 32 H 1.080353 3.137430 4.463951 4.873960 5.392484 33 H 3.152731 1.080371 2.872463 4.071853 4.445294 34 H 5.138927 5.500016 4.171089 2.766598 2.224218 35 H 7.325730 6.901738 6.326232 5.358702 3.800651 36 H 5.939811 4.879369 2.758618 2.181505 2.210483 37 H 9.279998 9.329183 7.023213 5.722603 5.843348 38 H 11.212608 10.992028 8.604517 7.386494 7.348342 39 H 13.428722 13.007887 10.624277 9.478375 9.295653 40 H 12.381701 11.370666 9.270461 8.414752 7.923600 41 H 9.910425 8.972978 6.840188 5.934866 5.484501 42 H 4.145068 2.665483 1.087028 2.177605 2.912054 43 H 3.901838 3.166303 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734955 4.063670 3.638052 2.650375 22 C 3.088539 4.138919 4.660754 4.591253 3.875163 23 C 4.716136 5.576586 6.321887 6.624576 6.135220 24 C 4.820736 5.567700 6.005788 6.185762 5.770138 25 C 6.076216 6.648048 6.898158 7.102429 6.836073 26 C 7.139685 7.692999 8.056999 8.377332 8.136131 27 C 8.348026 8.798335 9.029102 9.349077 9.199472 28 C 8.633291 8.990302 8.995462 9.219101 9.149646 29 C 7.788532 8.125416 7.983803 8.086929 8.024902 30 C 6.478457 6.915677 6.870027 6.947057 6.785814 31 C 9.999302 10.284449 10.206292 10.434100 10.433157 32 H 5.544798 6.156170 6.826717 6.427153 5.617182 33 H 5.554156 6.156235 6.029364 4.912746 3.902700 34 H 1.082994 2.110138 3.400626 3.841610 3.432885 35 H 3.304145 2.190323 1.088587 2.162421 3.331264 36 H 3.477788 4.390947 4.382298 3.706264 2.727270 37 H 5.538497 6.342306 7.177161 7.585982 7.140526 38 H 7.183925 7.806664 8.354481 8.744245 8.444198 39 H 9.205704 9.653528 9.956388 10.337899 10.192259 40 H 8.290897 8.543819 8.222185 8.238307 8.248145 41 H 5.939452 6.357714 6.162904 6.097730 5.930430 42 H 4.315987 5.255444 5.274554 4.259647 2.958282 43 H 4.670255 5.864386 6.283176 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401423 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517878 4.955793 3.765195 2.422333 30 C 5.126358 4.131492 3.774827 2.485975 1.400776 31 C 8.831511 7.726766 6.621529 5.705480 4.230374 32 H 6.297331 7.325360 9.051905 9.463122 10.891665 33 H 5.004945 6.456877 8.791504 8.601569 9.775761 34 H 2.958421 3.054224 4.257366 4.664334 6.007889 35 H 4.882101 5.286731 6.702733 6.299750 7.006829 36 H 1.085501 2.132712 4.487613 3.914820 4.949141 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298304 4.843642 2.718549 2.735315 2.162842 39 H 8.231103 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899427 4.635146 3.406689 41 H 4.468853 3.733025 4.043195 2.677205 2.147322 42 H 2.751396 4.143583 6.476990 6.201774 7.348568 43 H 3.087652 4.117420 6.093170 6.141813 7.421078 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915072 13.234428 13.614927 12.740917 11.365914 33 H 11.059538 12.181573 12.161582 11.015707 9.766459 34 H 6.925307 8.205076 8.662656 7.960860 6.633998 35 H 8.108947 8.964941 8.855023 7.867059 6.880717 36 H 6.273098 7.337220 7.316510 6.227000 4.935310 37 H 2.908852 4.244461 5.283927 5.315324 4.317320 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615681 9.730523 9.748901 8.657811 7.388467 43 H 8.523828 9.739711 9.983881 9.070102 7.753072 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058758 5.528092 6.131063 0.000000 35 H 9.979548 7.856221 7.020229 4.186049 0.000000 36 H 8.635685 6.862980 4.858763 3.969438 5.130733 37 H 6.626184 9.746405 9.768498 4.951864 7.500202 38 H 4.586270 11.770386 11.275309 6.808635 8.466554 39 H 2.674212 14.048101 13.162815 8.982094 9.872323 40 H 2.674194 13.215001 11.195988 8.583339 8.043637 41 H 4.599858 10.737611 8.880385 6.245576 6.217121 42 H 11.057526 5.194268 2.568165 4.799994 6.248273 43 H 11.346368 4.809673 3.514610 4.755874 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626466 2.241006 0.000000 39 H 8.338375 4.694446 2.459316 0.000000 40 H 6.546160 6.338399 4.959185 4.301993 0.000000 41 H 4.127019 4.792724 4.296606 4.958213 2.482295 42 H 2.485799 7.482428 8.850070 10.701310 8.920708 43 H 3.242069 6.968859 8.560419 10.613113 9.504523 41 42 43 41 H 0.000000 42 H 6.565526 0.000000 43 H 7.117972 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054221437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000108 -0.000078 0.000053 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 348. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1782 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3402 2663. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000207 -0.000001022 2 9 0.000000260 0.000001453 -0.000000046 3 9 0.000000342 0.000001307 0.000001023 4 8 0.000000056 0.000000926 -0.000000779 5 1 0.000000129 0.000001268 -0.000000945 6 7 0.000000445 0.000002578 0.000000063 7 7 0.000000286 0.000001914 -0.000000575 8 7 0.000000244 0.000001609 -0.000000043 9 7 -0.000000041 -0.000000760 -0.000000038 10 7 -0.000000502 -0.000003706 0.000000598 11 6 0.000000277 0.000002398 -0.000000261 12 6 0.000000315 0.000001941 0.000000378 13 6 0.000000084 0.000000944 0.000000014 14 6 0.000000107 0.000000850 -0.000000222 15 6 0.000000239 0.000000614 0.000000376 16 6 0.000000033 0.000001124 -0.000000141 17 6 0.000000235 0.000001218 0.000000112 18 6 0.000000369 0.000001394 0.000000948 19 6 0.000000073 0.000000983 0.000001117 20 6 0.000000178 0.000001296 0.000000678 21 6 -0.000000025 0.000000291 -0.000000018 22 6 -0.000000027 -0.000000117 -0.000000255 23 6 -0.000000175 -0.000000794 -0.000001020 24 6 -0.000000260 -0.000001051 -0.000000403 25 6 -0.000000295 -0.000001622 -0.000000184 26 6 -0.000000318 -0.000002006 -0.000000649 27 6 -0.000000423 -0.000002485 -0.000000350 28 6 -0.000000395 -0.000002750 0.000000181 29 6 -0.000000304 -0.000002284 0.000000644 30 6 -0.000000259 -0.000001804 0.000000394 31 6 -0.000000492 -0.000003204 0.000000547 32 1 0.000000418 0.000002810 -0.000000727 33 1 0.000000347 0.000001877 0.000000798 34 1 0.000000136 0.000000958 -0.000000590 35 1 0.000000278 0.000001105 0.000001065 36 1 0.000000057 0.000000043 0.000000463 37 1 -0.000000245 -0.000001033 -0.000001360 38 1 -0.000000352 -0.000001938 -0.000001063 39 1 -0.000000477 -0.000002873 -0.000000675 40 1 -0.000000290 -0.000002406 0.000001101 41 1 -0.000000158 -0.000001448 0.000000699 42 1 0.000000131 0.000000829 0.000000475 43 1 0.000000140 0.000000761 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000033 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 63 DE= -1.25D-10 DEPred=-3.62D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00010 0.00153 0.00252 0.00368 0.00815 Eigenvalues --- 0.01113 0.01492 0.01557 0.01703 0.01779 Eigenvalues --- 0.01809 0.01877 0.01948 0.02003 0.02081 Eigenvalues --- 0.02100 0.02142 0.02149 0.02175 0.02183 Eigenvalues --- 0.02193 0.02205 0.02218 0.02244 0.02361 Eigenvalues --- 0.02446 0.02505 0.02543 0.02581 0.02694 Eigenvalues --- 0.03229 0.03312 0.04274 0.05161 0.05776 Eigenvalues --- 0.05916 0.05987 0.06689 0.06748 0.07358 Eigenvalues --- 0.07987 0.08508 0.09131 0.09808 0.12491 Eigenvalues --- 0.12902 0.14238 0.15788 0.15878 0.15970 Eigenvalues --- 0.15989 0.16002 0.16006 0.16028 0.16125 Eigenvalues --- 0.16390 0.16929 0.18092 0.19517 0.21198 Eigenvalues --- 0.21988 0.22286 0.22799 0.22854 0.23800 Eigenvalues --- 0.23942 0.24181 0.24614 0.24766 0.25017 Eigenvalues --- 0.25169 0.26028 0.26827 0.27807 0.28263 Eigenvalues --- 0.29670 0.30044 0.30688 0.32027 0.32803 Eigenvalues --- 0.33309 0.33944 0.34291 0.34678 0.34985 Eigenvalues --- 0.35019 0.35267 0.35302 0.35376 0.35428 Eigenvalues --- 0.35455 0.35530 0.35590 0.35681 0.35942 Eigenvalues --- 0.36114 0.36507 0.38220 0.40261 0.41942 Eigenvalues --- 0.42516 0.43922 0.45790 0.45878 0.46524 Eigenvalues --- 0.46607 0.47647 0.48149 0.49287 0.50127 Eigenvalues --- 0.50702 0.51254 0.52020 0.52287 0.53663 Eigenvalues --- 0.55086 0.55863 0.56903 0.58844 0.62111 Eigenvalues --- 0.65276 0.67993 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.58891301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87920 0.12080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 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2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 0.00000 -0.00000 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-3.13699 D19 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D20 -0.82763 -0.00000 0.00000 -0.00001 -0.00000 -0.82763 D21 -2.98091 -0.00000 0.00000 -0.00000 -0.00000 -2.98091 D22 1.22531 -0.00000 0.00000 -0.00000 -0.00000 1.22531 D23 2.30586 -0.00000 0.00000 -0.00000 0.00000 2.30586 D24 0.15259 0.00000 0.00000 0.00000 0.00000 0.15259 D25 -1.92438 0.00000 0.00000 0.00000 0.00000 -1.92438 D26 -0.00557 -0.00000 0.00000 -0.00000 -0.00000 -0.00557 D27 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D28 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D29 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D30 1.20781 -0.00000 0.00000 -0.00001 -0.00001 1.20781 D31 -1.29197 -0.00000 0.00000 -0.00001 -0.00001 -1.29198 D32 -2.59605 -0.00000 0.00000 -0.00001 -0.00001 -2.59606 D33 -2.96638 -0.00000 0.00000 -0.00001 -0.00001 -2.96639 D34 0.81702 0.00000 0.00000 -0.00001 -0.00001 0.81701 D35 -0.48706 -0.00000 0.00000 -0.00001 -0.00001 -0.48707 D36 -0.86411 -0.00000 0.00000 -0.00001 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3.06654 D55 -2.48427 -0.00000 -0.00000 0.00002 0.00001 -2.48426 D56 0.52013 0.00000 -0.00000 0.00001 0.00001 0.52014 D57 1.22940 -0.00000 -0.00000 0.00002 0.00002 1.22942 D58 -2.04938 0.00000 -0.00000 0.00002 0.00001 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00001 0.00001 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 -0.00000 0.00001 0.00001 -2.83375 D68 0.50800 -0.00000 -0.00000 0.00001 0.00001 0.50801 D69 0.50608 0.00000 0.00000 0.00001 0.00001 0.50609 D70 -2.43534 0.00000 0.00000 0.00001 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65605 0.00000 -0.00000 -0.00001 -0.00001 2.65605 D73 2.74674 0.00000 0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 -0.00000 0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11271 -0.00000 -0.00000 -0.00002 -0.00002 -0.11272 D76 3.01564 -0.00000 -0.00000 -0.00001 -0.00002 3.01563 D77 1.20686 -0.00000 -0.00000 -0.00002 -0.00002 1.20684 D78 -1.94798 -0.00000 -0.00000 -0.00002 -0.00002 -1.94800 D79 -2.73001 -0.00000 -0.00000 -0.00001 -0.00001 -2.73003 D80 0.39834 -0.00000 -0.00000 -0.00001 -0.00001 0.39833 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D83 -3.13247 -0.00000 0.00000 -0.00000 0.00000 -3.13247 D84 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D85 -3.06006 0.00000 0.00002 -0.00000 0.00002 -3.06005 D86 0.08285 0.00000 0.00002 -0.00000 0.00001 0.08286 D87 0.08773 -0.00000 0.00002 -0.00000 0.00001 0.08775 D88 -3.05254 -0.00000 0.00002 -0.00000 0.00001 -3.05253 D89 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.159127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646920 5.300941 7.296876 2 9 0 -1.111843 7.920899 3.842874 3 9 0 3.888544 9.620320 3.883631 4 8 0 3.115289 5.624540 4.903754 5 1 0 3.257225 5.387641 3.965618 6 7 0 5.256051 7.457431 0.950129 7 7 0 4.349322 6.053435 2.457863 8 7 0 4.951167 7.088688 3.082009 9 7 0 2.054262 7.542680 8.479326 10 7 0 -0.390999 9.413489 15.446517 11 6 0 4.555409 6.320507 1.180830 12 6 0 5.483288 7.914953 2.169709 13 6 0 4.939542 7.173733 4.534416 14 6 0 3.539836 6.927043 5.063273 15 6 0 2.419478 8.005374 4.927424 16 6 0 1.063618 7.509134 4.595357 17 6 0 0.117125 8.359831 4.155080 18 6 0 0.345514 9.791170 4.256636 19 6 0 1.633120 10.179872 4.202755 20 6 0 2.658693 9.344425 4.365310 21 6 0 3.075537 7.577843 6.296610 22 6 0 2.296276 6.917815 7.364830 23 6 0 1.009129 5.522557 8.872326 24 6 0 1.323794 6.765007 9.351212 25 6 0 0.953307 7.318349 10.667589 26 6 0 0.295884 6.536054 11.626647 27 6 0 -0.053083 7.070029 12.856715 28 6 0 0.257732 8.404733 13.144188 29 6 0 0.917512 9.195935 12.197650 30 6 0 1.260810 8.651233 10.969314 31 6 0 -0.101648 8.963456 14.419490 32 1 0 4.187282 5.673304 0.398031 33 1 0 6.011102 8.818754 2.437582 34 1 0 0.834580 6.458329 4.722737 35 1 0 -0.485991 10.427093 4.555336 36 1 0 3.702736 8.371895 6.689568 37 1 0 0.445182 4.733815 9.348255 38 1 0 0.056592 5.499001 11.418426 39 1 0 -0.561365 6.461162 13.595721 40 1 0 1.155937 10.228434 12.427098 41 1 0 1.771259 9.254573 10.228289 42 1 0 5.326023 8.148697 4.820261 43 1 0 5.584854 6.391827 4.943738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944085 5.281435 0.000000 4 O 2.826279 4.926193 4.195811 0.000000 5 H 3.701065 5.051852 4.280286 0.977940 0.000000 6 N 7.612980 7.009483 3.892762 4.855255 4.168034 7 N 5.593324 5.935486 3.868824 2.772936 1.977190 8 N 5.646166 6.166975 2.860232 2.972026 2.558079 9 N 2.567003 5.627074 5.366711 4.194014 5.144402 10 N 9.353225 11.721432 12.331164 11.738826 12.701497 11 C 6.848711 6.462621 4.317246 4.051973 3.211007 12 C 6.916547 6.804063 2.896380 4.281170 3.816798 13 C 4.688272 6.136428 2.741150 2.421634 2.518700 14 C 3.349077 4.910727 2.960894 1.379202 1.911667 15 C 3.677650 3.695080 2.419856 2.480541 2.911944 16 C 3.537593 2.338463 3.597758 2.802884 3.115961 17 C 4.644132 1.341826 3.985739 4.126902 4.327821 18 C 5.576636 2.406866 3.566704 5.044920 5.287137 19 C 5.777348 3.573135 2.345608 4.841413 5.065514 20 C 5.095834 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865456 3.264224 2.399379 3.203673 22 C 1.743720 5.002562 4.685893 2.898316 3.849610 23 C 1.714040 5.962043 7.068929 4.493981 5.398881 24 C 2.543264 6.132715 6.680209 4.928488 5.885568 25 C 3.989077 7.155742 7.741884 6.384743 7.345208 26 C 4.700821 8.030356 9.076023 7.346917 8.293357 27 C 6.077129 9.115606 10.127025 8.682027 9.635361 28 C 6.764202 9.414047 10.020896 9.154226 10.116618 29 C 6.302429 8.691737 8.839120 8.413442 9.367162 30 C 4.986014 7.546457 7.619121 7.027871 7.980505 31 C 8.197752 10.675778 11.285275 10.585191 11.547810 32 H 7.361125 6.708156 5.274238 4.631748 3.697876 33 H 7.418479 7.315554 2.690505 4.966965 4.657388 34 H 2.936943 2.588789 4.475375 2.435078 2.754779 35 H 6.192155 2.679608 4.498736 6.012913 6.305196 36 H 3.745124 5.611349 3.076747 3.328991 4.064991 37 H 2.444169 6.549126 8.099184 5.260841 6.108016 38 H 4.422165 8.038645 9.404374 7.198079 8.111770 39 H 6.774813 9.876836 11.140317 9.474598 10.415036 40 H 7.130248 9.173682 8.990427 9.035242 9.972228 41 H 4.923398 7.131935 6.698608 6.582874 7.508815 42 H 5.270591 6.515620 2.260375 3.356440 3.554402 43 H 4.715359 6.956703 3.797955 2.586325 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182147 6.613862 6.142411 0.000000 10 N 15.679943 14.229046 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412441 12 C 1.322247 2.198672 1.340954 7.190833 14.595428 13 C 3.609400 2.432180 1.454941 4.901355 12.349297 14 C 4.488280 2.864720 2.437908 3.775627 11.377418 15 C 4.915817 3.692302 3.264249 3.600483 10.978747 16 C 5.555795 4.181363 4.192856 4.008456 11.112612 17 C 6.123283 5.109941 5.112265 4.808257 11.351869 18 C 6.363387 5.765130 5.467650 5.080024 11.220452 19 C 5.578252 5.239264 4.671288 5.041945 11.450179 20 C 4.687267 4.162594 3.462752 4.531750 11.493413 21 C 5.775292 4.322306 3.753788 2.410081 9.955263 22 C 7.085184 5.388921 5.041845 1.300434 8.874881 23 C 9.194633 7.251486 7.177757 2.308169 7.766576 24 C 9.301628 7.561641 7.250208 1.377876 6.863506 25 C 10.628357 8.973991 8.577684 2.459861 5.388407 26 C 11.808481 10.036428 9.746175 3.743103 4.831444 27 C 13.042383 11.338022 10.981245 4.881171 3.508998 28 C 13.212708 11.681920 11.180687 5.072632 2.595989 29 C 12.179986 10.794262 10.188513 4.225090 3.509226 30 C 10.852243 9.419780 8.847026 2.838749 4.832686 31 C 14.573837 13.090450 12.553254 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168073 33 H 2.153095 3.226285 2.128820 7.334004 14.511133 34 H 5.897472 4.200834 4.476118 4.095779 11.190821 35 H 7.401855 6.848980 6.548155 5.492761 10.938658 36 H 6.015828 4.868331 4.027367 2.570661 9.722538 37 H 10.054405 8.028774 8.069397 3.351700 7.732227 38 H 11.851374 9.951212 9.796930 4.099465 5.634631 39 H 13.955138 12.179202 11.887807 5.847109 3.488654 40 H 12.498408 11.270048 10.563734 4.858515 3.489131 41 H 10.072624 8.790519 8.116169 2.463644 5.650709 42 H 3.932006 3.305298 2.070183 4.945749 12.132657 43 H 4.146388 2.796537 2.086435 5.127370 12.455907 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516484 0.000000 15 C 4.630113 4.123118 2.682686 1.560915 0.000000 16 C 5.026374 5.057860 3.890886 2.586393 1.481513 17 C 5.718686 5.738931 4.980606 3.820032 2.454177 18 C 6.263330 5.854244 5.294642 4.365499 2.817863 19 C 5.706707 4.907844 4.480993 3.867423 2.423210 20 C 4.783568 3.852583 3.153216 2.665953 1.471820 21 C 5.471940 4.789805 2.596758 1.469774 1.577297 22 C 6.610773 6.175809 3.881185 2.616045 2.671874 23 C 8.507169 8.406351 6.082104 4.783925 4.869878 24 C 8.797503 8.378410 6.036739 4.829443 4.723233 25 C 10.196540 9.648349 7.316201 6.184788 5.964156 26 C 11.282957 10.874016 8.501173 7.331710 7.179704 27 C 12.574827 12.065546 9.705551 8.582962 8.358354 28 C 12.881614 12.164930 9.877393 8.846297 8.505754 29 C 11.952938 11.092648 8.887699 7.932452 7.518612 30 C 10.587780 9.787976 7.558041 6.561106 6.185796 31 C 14.280598 13.503630 11.239724 10.244324 9.867792 32 H 1.080353 3.137429 4.463952 4.873965 5.392503 33 H 3.152731 1.080371 2.872463 4.071852 4.445296 34 H 5.138936 5.500018 4.171089 2.766598 2.224219 35 H 7.325780 6.901765 6.326231 5.358697 3.800647 36 H 5.939818 4.879374 2.758616 2.181506 2.210483 37 H 9.280000 9.329184 7.023213 5.722604 5.843346 38 H 11.212609 10.992026 8.604507 7.386492 7.348350 39 H 13.428726 13.007886 10.624264 9.478373 9.295665 40 H 12.381715 11.370673 9.270453 8.414754 7.923613 41 H 9.910437 8.972986 6.840183 5.934868 5.484511 42 H 4.145068 2.665483 1.087028 2.177604 2.912049 43 H 3.901836 3.166302 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734950 4.063660 3.638043 2.650376 22 C 3.088541 4.138913 4.660742 4.591243 3.875165 23 C 4.716134 5.576576 6.321870 6.624563 6.135220 24 C 4.820744 5.567701 6.005780 6.185758 5.770145 25 C 6.076229 6.648056 6.898157 7.102432 6.836084 26 C 7.139702 7.693011 8.057004 8.377338 8.136144 27 C 8.348046 8.798352 9.029111 9.349087 9.199487 28 C 8.633311 8.990320 8.995472 9.219113 9.149664 29 C 7.788550 8.125431 7.983809 8.086939 8.024919 30 C 6.478472 6.915686 6.870027 6.947062 6.785828 31 C 9.999324 10.284470 10.206306 10.434116 10.433176 32 H 5.544826 6.156219 6.826773 6.427194 5.617207 33 H 5.554160 6.156247 6.029380 4.912759 3.902705 34 H 1.082994 2.110138 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331264 36 H 3.477789 4.390943 4.382287 3.706256 2.727272 37 H 5.538493 6.342292 7.177141 7.585968 7.140525 38 H 7.183941 7.806676 8.354486 8.744250 8.444209 39 H 9.205725 9.653548 9.956400 10.337910 10.192275 40 H 8.290916 8.543833 8.222192 8.238318 8.248162 41 H 5.939464 6.357719 6.162900 6.097732 5.930442 42 H 4.315984 5.255442 5.274548 4.259639 2.958276 43 H 4.670259 5.864391 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131493 3.774826 2.485975 1.400776 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297340 7.325367 9.051909 9.463130 10.891675 33 H 5.004948 6.456878 8.791505 8.601570 9.775761 34 H 2.958425 3.054233 4.257373 4.664350 6.007911 35 H 4.882083 5.286709 6.702705 6.299731 7.006818 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298302 4.843641 2.718549 2.735315 2.162841 39 H 8.231103 6.870127 5.065362 4.654246 3.406312 40 H 6.949344 6.155253 5.899427 4.635146 3.406689 41 H 4.468855 3.733026 4.043194 2.677205 2.147322 42 H 2.751394 4.143582 6.476991 6.201770 7.348562 43 H 3.087648 4.117414 6.093167 6.141801 7.421060 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915081 13.234438 13.614940 12.740932 11.365928 33 H 11.059537 12.181572 12.161583 11.015710 9.766462 34 H 6.925331 8.205103 8.662684 7.960886 6.634020 35 H 8.108942 8.964941 8.855024 7.867054 6.880705 36 H 6.273094 7.337216 7.316506 6.226997 4.935307 37 H 2.908852 4.244461 5.283926 5.315323 4.317318 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615672 9.730514 9.748892 8.657803 7.388460 43 H 8.523807 9.739686 9.983857 9.070080 7.753053 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058788 5.528106 6.131062 0.000000 35 H 9.979553 7.856283 7.020245 4.186050 0.000000 36 H 8.635681 6.862989 4.858767 3.969443 5.130713 37 H 6.626183 9.746408 9.768500 4.951868 7.500171 38 H 4.586270 11.770391 11.275305 6.808659 8.466551 39 H 2.674212 14.048110 13.162812 8.982122 9.872327 40 H 2.674194 13.215019 11.195993 8.583364 8.043633 41 H 4.599858 10.737627 8.880390 6.245595 6.217104 42 H 11.057515 5.194269 2.568165 4.799992 6.248262 43 H 11.346341 4.809671 3.514610 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626461 2.241008 0.000000 39 H 8.338370 4.694446 2.459316 0.000000 40 H 6.546158 6.338397 4.959185 4.301993 0.000000 41 H 4.127018 4.792722 4.296606 4.958213 2.482295 42 H 2.485797 7.482430 8.850061 10.701299 8.920700 43 H 3.242061 6.968859 8.560398 10.613087 9.504501 41 42 43 41 H 0.000000 42 H 6.565522 0.000000 43 H 7.117956 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4044914148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000034 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2077 268. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3402 2663. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000193 -0.000001063 2 9 0.000000168 0.000001455 -0.000000080 3 9 0.000000176 0.000001263 0.000001009 4 8 0.000000115 0.000000778 -0.000000756 5 1 0.000000133 0.000001303 -0.000000838 6 7 0.000000361 0.000002581 0.000000210 7 7 0.000000205 0.000001858 -0.000000478 8 7 0.000000383 0.000001610 -0.000000061 9 7 -0.000000267 -0.000000620 0.000000024 10 7 -0.000000550 -0.000003646 0.000000651 11 6 0.000000398 0.000002564 -0.000000487 12 6 0.000000266 0.000001959 0.000000300 13 6 0.000000234 0.000000997 -0.000000047 14 6 0.000000075 0.000000513 -0.000000192 15 6 0.000000084 0.000001322 -0.000000043 16 6 0.000000243 0.000000966 -0.000000064 17 6 0.000000185 0.000001292 0.000000299 18 6 0.000000152 0.000001025 0.000000717 19 6 0.000000578 0.000001548 0.000001099 20 6 0.000000103 0.000000804 0.000000983 21 6 0.000000125 0.000000196 0.000000093 22 6 -0.000000076 -0.000000293 -0.000000257 23 6 -0.000000182 -0.000000830 -0.000000988 24 6 -0.000000080 -0.000001006 -0.000000431 25 6 -0.000000221 -0.000001617 -0.000000223 26 6 -0.000000358 -0.000002029 -0.000000604 27 6 -0.000000459 -0.000002675 -0.000000398 28 6 -0.000000377 -0.000002661 0.000000219 29 6 -0.000000263 -0.000002248 0.000000554 30 6 -0.000000222 -0.000001789 0.000000405 31 6 -0.000000474 -0.000003264 0.000000490 32 1 0.000000328 0.000002829 -0.000000680 33 1 0.000000345 0.000001799 0.000000805 34 1 0.000000106 0.000001060 -0.000000580 35 1 0.000000166 0.000001132 0.000001052 36 1 0.000000026 0.000000062 0.000000451 37 1 -0.000000234 -0.000001010 -0.000001384 38 1 -0.000000381 -0.000001903 -0.000001055 39 1 -0.000000509 -0.000002852 -0.000000680 40 1 -0.000000289 -0.000002398 0.000001110 41 1 -0.000000173 -0.000001465 0.000000735 42 1 0.000000166 0.000000817 0.000000460 43 1 0.000000059 0.000000763 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000062 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 64 DE= -1.86D-11 DEPred=-6.16D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00007 0.00154 0.00257 0.00453 0.00819 Eigenvalues --- 0.01214 0.01510 0.01581 0.01725 0.01781 Eigenvalues --- 0.01814 0.01879 0.01971 0.01998 0.02085 Eigenvalues --- 0.02106 0.02145 0.02154 0.02175 0.02184 Eigenvalues --- 0.02198 0.02205 0.02222 0.02244 0.02396 Eigenvalues --- 0.02461 0.02506 0.02546 0.02580 0.02711 Eigenvalues --- 0.03226 0.03354 0.04269 0.05188 0.05762 Eigenvalues --- 0.05947 0.06005 0.06685 0.06723 0.07363 Eigenvalues --- 0.08027 0.08498 0.09179 0.09971 0.12478 Eigenvalues --- 0.12954 0.14332 0.15766 0.15854 0.15973 Eigenvalues --- 0.15987 0.16001 0.16006 0.16030 0.16135 Eigenvalues --- 0.16392 0.16952 0.18115 0.19566 0.21154 Eigenvalues --- 0.21972 0.22383 0.22802 0.22816 0.23745 Eigenvalues --- 0.23945 0.24178 0.24608 0.24782 0.25017 Eigenvalues --- 0.25187 0.26019 0.26951 0.27847 0.28277 Eigenvalues --- 0.29804 0.29954 0.30800 0.32078 0.32758 Eigenvalues --- 0.33208 0.33845 0.34329 0.34665 0.34971 Eigenvalues --- 0.35007 0.35268 0.35289 0.35363 0.35428 Eigenvalues --- 0.35453 0.35528 0.35592 0.35678 0.35945 Eigenvalues --- 0.36118 0.36317 0.38241 0.40282 0.41938 Eigenvalues --- 0.42518 0.43448 0.45784 0.45929 0.46586 Eigenvalues --- 0.46667 0.47806 0.48156 0.49575 0.50208 Eigenvalues --- 0.50782 0.51264 0.52017 0.52415 0.53746 Eigenvalues --- 0.55187 0.56138 0.56883 0.58837 0.62273 Eigenvalues --- 0.65389 0.67794 1.29894 Eigenvalue 1 is 6.57D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50381 0.50054 0.47971 0.47644 0.06302 D92 D90 D4 D99 D24 1 0.06214 0.05888 -0.05025 -0.04821 -0.04681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.70766329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02982 0.97018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 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-0.00000 3.06653 D55 -2.48426 0.00000 -0.00001 0.00001 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00001 0.00001 -0.00000 0.52014 D57 1.22942 0.00000 -0.00002 0.00001 -0.00000 1.22942 D58 -2.04937 -0.00000 -0.00001 0.00001 -0.00000 -2.04937 D59 -0.20650 0.00000 -0.00001 0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00001 0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00001 0.00000 -0.00000 0.50801 D69 0.50609 -0.00000 -0.00001 0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00001 -0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00001 -0.00000 0.00000 2.65605 D73 2.74673 -0.00000 0.00001 -0.00001 0.00000 2.74673 D74 -0.25210 0.00000 0.00000 -0.00000 0.00000 -0.25210 D75 -0.11272 0.00000 0.00002 -0.00001 0.00001 -0.11272 D76 3.01563 0.00000 0.00002 -0.00001 0.00001 3.01564 D77 1.20684 0.00000 0.00002 -0.00001 0.00001 1.20685 D78 -1.94800 0.00000 0.00002 -0.00001 0.00001 -1.94799 D79 -2.73003 0.00000 0.00001 -0.00001 0.00001 -2.73002 D80 0.39833 0.00000 0.00001 -0.00001 0.00001 0.39833 D81 0.00815 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13247 0.00000 -0.00000 -0.00000 -0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 0.00000 -0.00000 0.00317 D85 -3.06005 -0.00000 -0.00002 -0.00000 -0.00002 -3.06006 D86 0.08286 -0.00000 -0.00001 -0.00000 -0.00002 0.08285 D87 0.08775 -0.00000 -0.00001 -0.00000 -0.00002 0.08773 D88 -3.05253 -0.00000 -0.00001 -0.00000 -0.00002 -3.05255 D89 -3.13544 0.00000 0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 -0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D104 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.338760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646940 5.300932 7.296884 2 9 0 -1.111840 7.920894 3.842885 3 9 0 3.888546 9.620320 3.883640 4 8 0 3.115294 5.624538 4.903755 5 1 0 3.257227 5.387641 3.965617 6 7 0 5.256033 7.457441 0.950123 7 7 0 4.349316 6.053439 2.457858 8 7 0 4.951164 7.088690 3.082004 9 7 0 2.054267 7.542677 8.479327 10 7 0 -0.391018 9.413499 15.446506 11 6 0 4.555394 6.320515 1.180824 12 6 0 5.483278 7.914959 2.169703 13 6 0 4.939546 7.173732 4.534411 14 6 0 3.539841 6.927040 5.063274 15 6 0 2.419482 8.005372 4.927429 16 6 0 1.063622 7.509131 4.595365 17 6 0 0.117128 8.359827 4.155089 18 6 0 0.345517 9.791166 4.256642 19 6 0 1.633121 10.179871 4.202761 20 6 0 2.658695 9.344423 4.365316 21 6 0 3.075546 7.577839 6.296613 22 6 0 2.296286 6.917810 7.364833 23 6 0 1.009146 5.522550 8.872332 24 6 0 1.323801 6.765003 9.351214 25 6 0 0.953309 7.318348 10.667588 26 6 0 0.295870 6.536059 11.626641 27 6 0 -0.053102 7.070037 12.856705 28 6 0 0.257724 8.404737 13.144183 29 6 0 0.917519 9.195934 12.197651 30 6 0 1.260822 8.651229 10.969317 31 6 0 -0.101662 8.963463 14.419482 32 1 0 4.187263 5.673315 0.398026 33 1 0 6.011092 8.818760 2.437576 34 1 0 0.834584 6.458326 4.722748 35 1 0 -0.485990 10.427088 4.555340 36 1 0 3.702745 8.371891 6.689569 37 1 0 0.445203 4.733806 9.348264 38 1 0 0.056567 5.499009 11.418416 39 1 0 -0.561397 6.461174 13.595707 40 1 0 1.155951 10.228431 12.427101 41 1 0 1.771283 9.254564 10.228297 42 1 0 5.326029 8.148695 4.820258 43 1 0 5.584858 6.391824 4.943728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138597 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826279 4.926192 4.195811 0.000000 5 H 3.701065 5.051849 4.280287 0.977940 0.000000 6 N 7.612979 7.009470 3.892761 4.855255 4.168034 7 N 5.593324 5.935479 3.868825 2.772936 1.977191 8 N 5.646166 6.166971 2.860232 2.972026 2.558079 9 N 2.567003 5.627067 5.366705 4.194014 5.144402 10 N 9.353225 11.721411 12.331152 11.738827 12.701497 11 C 6.848711 6.462609 4.317246 4.051973 3.211007 12 C 6.916546 6.804054 2.896378 4.281170 3.816798 13 C 4.688271 6.136427 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677653 3.695079 2.419856 2.480542 2.911944 16 C 3.537599 2.338463 3.597759 2.802884 3.115960 17 C 4.644140 1.341826 3.985740 4.126901 4.327818 18 C 5.576645 2.406865 3.566704 5.044920 5.287134 19 C 5.777355 3.573136 2.345608 4.841414 5.065513 20 C 5.095837 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264221 2.399379 3.203672 22 C 1.743720 5.002562 4.685890 2.898316 3.849610 23 C 1.714040 5.962044 7.068926 4.493981 5.398881 24 C 2.543264 6.132709 6.680203 4.928489 5.885568 25 C 3.989078 7.155730 7.741876 6.384744 7.345208 26 C 4.700822 8.030334 9.076015 7.346919 8.293358 27 C 6.077129 9.115582 10.127016 8.682029 9.635361 28 C 6.764202 9.414029 10.020886 9.154227 10.116618 29 C 6.302429 8.691728 8.839111 8.413442 9.367161 30 C 4.986014 7.546452 7.619113 7.027871 7.980504 31 C 8.197752 10.675758 11.285264 10.585192 11.547810 32 H 7.361124 6.708141 5.274238 4.631748 3.697876 33 H 7.418477 7.315547 2.690502 4.966965 4.657388 34 H 2.936947 2.588789 4.475376 2.435078 2.754780 35 H 6.192167 2.679606 4.498736 6.012914 6.305194 36 H 3.745123 5.611349 3.076741 3.328991 4.064991 37 H 2.444169 6.549130 8.099182 5.260841 6.108016 38 H 4.422166 8.038618 9.404367 7.198082 8.111772 39 H 6.774813 9.876806 11.140307 9.474600 10.415037 40 H 7.130248 9.173678 8.990417 9.035242 9.972227 41 H 4.923398 7.131939 6.698601 6.582872 7.508814 42 H 5.270590 6.515620 2.260374 3.356440 3.554402 43 H 4.715356 6.956700 3.797954 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142412 0.000000 10 N 15.679938 14.229046 13.668379 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595427 13 C 3.609401 2.432180 1.454941 4.901359 12.349303 14 C 4.488279 2.864720 2.437908 3.775627 11.377418 15 C 4.915812 3.692300 3.264248 3.600479 10.978739 16 C 5.555787 4.181359 4.192853 4.008449 11.112599 17 C 6.123271 5.109935 5.112261 4.808251 11.351852 18 C 6.363372 5.765122 5.467645 5.080020 11.220436 19 C 5.578240 5.239260 4.671285 5.041941 11.450164 20 C 4.687260 4.162592 3.462750 4.531744 11.493402 21 C 5.775290 4.322305 3.753788 2.410081 9.955263 22 C 7.085182 5.388921 5.041846 1.300434 8.874881 23 C 9.194631 7.251486 7.177758 2.308169 7.766576 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973992 8.577685 2.459861 5.388407 26 C 11.808479 10.036430 9.746178 3.743103 4.831444 27 C 13.042381 11.338024 10.981249 4.881172 3.508998 28 C 13.212704 11.681920 11.180689 5.072632 2.595989 29 C 12.179981 10.794261 10.188513 4.225090 3.509226 30 C 10.852238 9.419779 8.847025 2.838748 4.832686 31 C 14.573833 13.090450 12.553256 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334004 14.511134 34 H 5.897468 4.200833 4.476118 4.095770 11.190806 35 H 7.401839 6.848972 6.548150 5.492760 10.938642 36 H 6.015826 4.868331 4.027367 2.570663 9.722541 37 H 10.054403 8.028774 8.069398 3.351700 7.732228 38 H 11.851374 9.951215 9.796935 4.099467 5.634631 39 H 13.955136 12.179205 11.887812 5.847109 3.488654 40 H 12.498402 11.270046 10.563733 4.858514 3.489131 41 H 10.072618 8.790516 8.116167 2.463642 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132663 43 H 4.146390 2.796537 2.086435 5.127377 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123114 2.682687 1.560916 0.000000 16 C 5.026367 5.057854 3.890886 2.586393 1.481512 17 C 5.718675 5.738922 4.980604 3.820032 2.454177 18 C 6.263317 5.854234 5.294641 4.365499 2.817863 19 C 5.706698 4.907836 4.480994 3.867424 2.423211 20 C 4.783563 3.852577 3.153216 2.665953 1.471819 21 C 5.471938 4.789803 2.596758 1.469774 1.577298 22 C 6.610771 6.175808 3.881186 2.616045 2.671874 23 C 8.507168 8.406350 6.082105 4.783925 4.869878 24 C 8.797501 8.378409 6.036742 4.829443 4.723230 25 C 10.196538 9.648348 7.316205 6.184789 5.964151 26 C 11.282956 10.874017 8.501181 7.331712 7.179697 27 C 12.574825 12.065547 9.705559 8.582964 8.358346 28 C 12.881611 12.164929 9.877398 8.846297 8.505747 29 C 11.952934 11.092646 8.887702 7.932451 7.518607 30 C 10.587777 9.787974 7.558043 6.561105 6.185793 31 C 14.280595 13.503629 11.239730 10.244325 9.867784 32 H 1.080353 3.137430 4.463952 4.873964 5.392498 33 H 3.152731 1.080371 2.872464 4.071852 4.445293 34 H 5.138933 5.500015 4.171089 2.766598 2.224218 35 H 7.325766 6.901755 6.326232 5.358699 3.800649 36 H 5.939817 4.879372 2.758617 2.181506 2.210484 37 H 9.279999 9.329183 7.023214 5.722604 5.843347 38 H 11.212609 10.992029 8.604516 7.386495 7.348343 39 H 13.428725 13.007888 10.624274 9.478375 9.295657 40 H 12.381710 11.370669 9.270454 8.414752 7.923609 41 H 9.910433 8.972981 6.840182 5.934866 5.484509 42 H 4.145069 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063663 3.638045 2.650376 22 C 3.088539 4.138913 4.660744 4.591245 3.875164 23 C 4.716133 5.576577 6.321873 6.624566 6.135219 24 C 4.820738 5.567696 6.005778 6.185755 5.770141 25 C 6.076221 6.648046 6.898150 7.102425 6.836077 26 C 7.139688 7.692994 8.056989 8.377326 8.136134 27 C 8.348031 8.798333 9.029094 9.349073 9.199476 28 C 8.633299 8.990305 8.995459 9.219102 9.149654 29 C 7.788542 8.125423 7.983803 8.086932 8.024911 30 C 6.478467 6.915681 6.870025 6.947059 6.785822 31 C 9.999311 10.284454 10.206291 10.434102 10.433165 32 H 5.544819 6.156206 6.826758 6.427184 5.617201 33 H 5.554156 6.156239 6.029371 4.912752 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477789 4.390944 4.382290 3.706258 2.727272 37 H 5.538494 6.342296 7.177147 7.585972 7.140525 38 H 7.183925 7.806655 8.354467 8.744236 8.444199 39 H 9.205707 9.653525 9.956379 10.337894 10.192263 40 H 8.290910 8.543829 8.222190 8.238314 8.248156 41 H 5.939464 6.357723 6.162907 6.097734 5.930440 42 H 4.315985 5.255442 5.274550 4.259641 2.958278 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401422 27 C 7.285679 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517878 4.955794 3.765195 2.422333 30 C 5.126358 4.131492 3.774827 2.485975 1.400777 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891671 33 H 5.004946 6.456877 8.791505 8.601570 9.775761 34 H 2.958423 3.054229 4.257370 4.664342 6.007900 35 H 4.882089 5.286715 6.702712 6.299732 7.006813 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931511 3.482869 1.080120 2.213076 2.945955 38 H 6.298304 4.843642 2.718548 2.735315 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899428 4.635147 3.406689 41 H 4.468853 3.733025 4.043195 2.677205 2.147322 42 H 2.751395 4.143583 6.476992 6.201773 7.348567 43 H 3.087649 4.117416 6.093169 6.141807 7.421069 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234434 13.614935 12.740927 11.365924 33 H 11.059539 12.181574 12.161583 11.015707 9.766459 34 H 6.925315 8.205087 8.662670 7.960876 6.634013 35 H 8.108928 8.964924 8.855012 7.867051 6.880707 36 H 6.273098 7.337219 7.316508 6.226997 4.935307 37 H 2.908852 4.244461 5.283927 5.315325 4.317320 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615680 9.730522 9.748898 8.657806 7.388462 43 H 8.523821 9.739701 9.983868 9.070087 7.753058 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058773 5.528102 6.131060 0.000000 35 H 9.979539 7.856266 7.020236 4.186050 0.000000 36 H 8.635683 6.862987 4.858766 3.969441 5.130719 37 H 6.626184 9.746407 9.768499 4.951867 7.500180 38 H 4.586270 11.770388 11.275310 6.808640 8.466531 39 H 2.674212 14.048106 13.162816 8.982103 9.872305 40 H 2.674194 13.215013 11.195989 8.583357 8.043635 41 H 4.599858 10.737623 8.880385 6.245592 6.217117 42 H 11.057521 5.194269 2.568165 4.799992 6.248266 43 H 11.346353 4.809672 3.514612 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626466 2.241006 0.000000 39 H 8.338374 4.694446 2.459316 0.000000 40 H 6.546157 6.338399 4.959185 4.301993 0.000000 41 H 4.127015 4.792724 4.296606 4.958213 2.482295 42 H 2.485798 7.482430 8.850071 10.701309 8.920701 43 H 3.242063 6.968860 8.560415 10.613105 9.504506 41 42 43 41 H 0.000000 42 H 6.565520 0.000000 43 H 7.117956 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048843332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000023 -0.000013 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000158 -0.000001078 2 9 0.000000186 0.000001435 -0.000000094 3 9 0.000000214 0.000001283 0.000000997 4 8 0.000000132 0.000000864 -0.000000842 5 1 0.000000131 0.000001268 -0.000000822 6 7 0.000000515 0.000002589 0.000000107 7 7 0.000000195 0.000001868 -0.000000527 8 7 0.000000168 0.000001641 -0.000000109 9 7 -0.000000066 -0.000000685 -0.000000012 10 7 -0.000000500 -0.000003670 0.000000680 11 6 0.000000363 0.000002415 -0.000000261 12 6 0.000000320 0.000001986 0.000000363 13 6 0.000000126 0.000000975 0.000000043 14 6 0.000000070 0.000000598 -0.000000216 15 6 0.000000203 0.000001008 0.000000235 16 6 0.000000133 0.000001076 -0.000000117 17 6 0.000000235 0.000001232 0.000000232 18 6 0.000000197 0.000001208 0.000000803 19 6 0.000000302 0.000001346 0.000001055 20 6 0.000000247 0.000000991 0.000000878 21 6 0.000000026 0.000000239 -0.000000011 22 6 -0.000000031 -0.000000212 -0.000000283 23 6 -0.000000192 -0.000000812 -0.000001028 24 6 -0.000000180 -0.000001058 -0.000000384 25 6 -0.000000252 -0.000001600 -0.000000208 26 6 -0.000000324 -0.000002044 -0.000000623 27 6 -0.000000382 -0.000002487 -0.000000285 28 6 -0.000000380 -0.000002701 0.000000234 29 6 -0.000000354 -0.000002279 0.000000665 30 6 -0.000000277 -0.000001794 0.000000392 31 6 -0.000000472 -0.000003307 0.000000351 32 1 0.000000385 0.000002818 -0.000000703 33 1 0.000000322 0.000001853 0.000000812 34 1 0.000000115 0.000001031 -0.000000607 35 1 0.000000242 0.000001104 0.000001105 36 1 0.000000013 0.000000060 0.000000463 37 1 -0.000000255 -0.000001021 -0.000001381 38 1 -0.000000348 -0.000001925 -0.000001051 39 1 -0.000000452 -0.000002871 -0.000000683 40 1 -0.000000313 -0.000002415 0.000001080 41 1 -0.000000200 -0.000001437 0.000000687 42 1 0.000000153 0.000000820 0.000000455 43 1 0.000000108 0.000000767 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 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 65 DE= 3.50D-11 DEPred=-1.34D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00020 0.00139 0.00242 0.00310 0.00806 Eigenvalues --- 0.01084 0.01487 0.01550 0.01677 0.01779 Eigenvalues --- 0.01808 0.01877 0.01953 0.02000 0.02080 Eigenvalues --- 0.02098 0.02141 0.02147 0.02167 0.02178 Eigenvalues --- 0.02194 0.02205 0.02218 0.02244 0.02360 Eigenvalues --- 0.02452 0.02508 0.02545 0.02579 0.02710 Eigenvalues --- 0.03235 0.03291 0.04269 0.05121 0.05781 Eigenvalues --- 0.05867 0.05989 0.06684 0.06748 0.07368 Eigenvalues --- 0.07821 0.08459 0.09061 0.09597 0.12408 Eigenvalues --- 0.12894 0.14313 0.15763 0.15878 0.15974 Eigenvalues --- 0.15981 0.16001 0.16007 0.16026 0.16132 Eigenvalues --- 0.16353 0.16906 0.18087 0.19409 0.21209 Eigenvalues --- 0.22001 0.22390 0.22791 0.22845 0.23818 Eigenvalues --- 0.23979 0.24164 0.24616 0.24729 0.25030 Eigenvalues --- 0.25164 0.26010 0.26895 0.27787 0.28397 Eigenvalues --- 0.29527 0.29845 0.30612 0.31979 0.32838 Eigenvalues --- 0.33281 0.33883 0.34323 0.34688 0.34972 Eigenvalues --- 0.35008 0.35262 0.35273 0.35345 0.35427 Eigenvalues --- 0.35455 0.35532 0.35583 0.35681 0.35937 Eigenvalues --- 0.36121 0.36410 0.38137 0.40268 0.41956 Eigenvalues --- 0.42517 0.43742 0.45685 0.45813 0.46535 Eigenvalues --- 0.46571 0.47622 0.48128 0.49221 0.50151 Eigenvalues --- 0.50849 0.51300 0.51996 0.52202 0.53566 Eigenvalues --- 0.55047 0.55353 0.56918 0.58704 0.61946 Eigenvalues --- 0.65110 0.67715 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.87194815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40258 0.59742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 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0.00000 -0.00002 -0.00002 3.06652 D55 -2.48426 0.00000 0.00000 -0.00002 -0.00002 -2.48428 D56 0.52014 0.00000 0.00000 -0.00001 -0.00001 0.52013 D57 1.22942 -0.00000 0.00000 -0.00003 -0.00003 1.22939 D58 -2.04937 -0.00000 0.00000 -0.00002 -0.00002 -2.04939 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20651 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50801 0.00000 0.00000 -0.00001 -0.00001 0.50799 D69 0.50609 0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 0.00000 0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00000 0.00001 0.00001 -0.27034 D72 2.65605 -0.00000 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0.01179 D91 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.393381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646946 5.300925 7.296891 2 9 0 -1.111825 7.920897 3.842867 3 9 0 3.888568 9.620318 3.883675 4 8 0 3.115290 5.624531 4.903757 5 1 0 3.257215 5.387638 3.965617 6 7 0 5.256015 7.457461 0.950124 7 7 0 4.349289 6.053454 2.457850 8 7 0 4.951157 7.088690 3.082003 9 7 0 2.054271 7.542672 8.479331 10 7 0 -0.391035 9.413509 15.446499 11 6 0 4.555361 6.320542 1.180818 12 6 0 5.483274 7.914962 2.169707 13 6 0 4.939548 7.173717 4.534411 14 6 0 3.539844 6.927030 5.063279 15 6 0 2.419488 8.005371 4.927437 16 6 0 1.063629 7.509133 4.595369 17 6 0 0.117142 8.359829 4.155077 18 6 0 0.345534 9.791167 4.256618 19 6 0 1.633140 10.179874 4.202753 20 6 0 2.658708 9.344420 4.365327 21 6 0 3.075553 7.577829 6.296618 22 6 0 2.296291 6.917802 7.364839 23 6 0 1.009151 5.522545 8.872339 24 6 0 1.323806 6.764999 9.351219 25 6 0 0.953312 7.318346 10.667592 26 6 0 0.295893 6.536051 11.626653 27 6 0 -0.053084 7.070032 12.856716 28 6 0 0.257717 8.404741 13.144181 29 6 0 0.917492 9.195943 12.197640 30 6 0 1.260801 8.651235 10.969308 31 6 0 -0.101674 8.963470 14.419477 32 1 0 4.187214 5.673356 0.398015 33 1 0 6.011103 8.818753 2.437587 34 1 0 0.834585 6.458331 4.722760 35 1 0 -0.485978 10.427093 4.555294 36 1 0 3.702756 8.371878 6.689575 37 1 0 0.445207 4.733802 9.348271 38 1 0 0.056611 5.498995 11.418438 39 1 0 -0.561363 6.461165 13.595725 40 1 0 1.155906 10.228446 12.427081 41 1 0 1.771246 9.254575 10.228281 42 1 0 5.326041 8.148673 4.820266 43 1 0 5.584855 6.391798 4.943717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138614 0.000000 3 F 5.944078 5.281442 0.000000 4 O 2.826278 4.926184 4.195811 0.000000 5 H 3.701063 5.051830 4.280292 0.977940 0.000000 6 N 7.612981 7.009431 3.892760 4.855259 4.168041 7 N 5.593324 5.935435 3.868818 2.772939 1.977194 8 N 5.646167 6.166947 2.860229 2.972029 2.558083 9 N 2.567004 5.627079 5.366685 4.194014 5.144401 10 N 9.353225 11.721420 12.331125 11.738827 12.701496 11 C 6.848712 6.462557 4.317241 4.051976 3.211013 12 C 6.916547 6.804031 2.896379 4.281174 3.816805 13 C 4.688270 6.136418 2.741144 2.421633 2.518699 14 C 3.349075 4.910723 2.960890 1.379202 1.911666 15 C 3.677657 3.695078 2.419853 2.480544 2.911943 16 C 3.537607 2.338463 3.597762 2.802881 3.115951 17 C 4.644156 1.341826 3.985743 4.126896 4.327802 18 C 5.576666 2.406864 3.566703 5.044918 5.287120 19 C 5.777372 3.573140 2.345607 4.841418 5.065509 20 C 5.095840 4.064025 1.349320 3.786284 4.021704 21 C 2.868058 4.865462 3.264207 2.399378 3.203670 22 C 1.743720 5.002573 4.685876 2.898315 3.849608 23 C 1.714040 5.962065 7.068914 4.493981 5.398880 24 C 2.543265 6.132727 6.680186 4.928488 5.885567 25 C 3.989078 7.155747 7.741855 6.384744 7.345207 26 C 4.700822 8.030367 9.075997 7.346918 8.293356 27 C 6.077129 9.115611 10.126995 8.682029 9.635360 28 C 6.764202 9.414042 10.020862 9.154227 10.116616 29 C 6.302428 8.691726 8.839083 8.413443 9.367160 30 C 4.986014 7.546450 7.619086 7.027872 7.980503 31 C 8.197752 10.675769 11.285238 10.585192 11.547809 32 H 7.361125 6.708075 5.274232 4.631751 3.697881 33 H 7.418478 7.315536 2.690508 4.966969 4.657394 34 H 2.936948 2.588788 4.475382 2.435077 2.754776 35 H 6.192198 2.679599 4.498735 6.012916 6.305182 36 H 3.745122 5.611356 3.076719 3.328990 4.064989 37 H 2.444169 6.549152 8.099171 5.260841 6.108015 38 H 4.422166 8.038665 9.404353 7.198080 8.111770 39 H 6.774813 9.876844 11.140289 9.474600 10.415036 40 H 7.130248 9.173664 8.990386 9.035243 9.972226 41 H 4.923398 7.131922 6.698570 6.582874 7.508812 42 H 5.270586 6.515621 2.260369 3.356439 3.554402 43 H 4.715354 6.956690 3.797948 2.586319 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613857 6.142410 0.000000 10 N 15.679929 14.229041 13.668378 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811360 15.412428 12 C 1.322247 2.198672 1.340954 7.190829 14.595422 13 C 3.609401 2.432179 1.454941 4.901362 12.349309 14 C 4.488278 2.864715 2.437908 3.775626 11.377418 15 C 4.915801 3.692285 3.264242 3.600476 10.978732 16 C 5.555770 4.181334 4.192842 4.008448 11.112592 17 C 6.123234 5.109893 5.112238 4.808263 11.351859 18 C 6.363325 5.765077 5.467620 5.080041 11.220454 19 C 5.578203 5.239226 4.671267 5.041954 11.450171 20 C 4.687241 4.162570 3.462739 4.531740 11.493392 21 C 5.775284 4.322298 3.753785 2.410080 9.955263 22 C 7.085178 5.388918 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177758 2.308169 7.766576 24 C 9.301621 7.561638 7.250208 1.377876 6.863506 25 C 10.628348 8.973988 8.577684 2.459861 5.388407 26 C 11.808475 10.036427 9.746176 3.743103 4.831444 27 C 13.042375 11.338021 10.981247 4.881171 3.508998 28 C 13.212696 11.681916 11.180688 5.072632 2.595989 29 C 12.179971 10.794256 10.188513 4.225090 3.509225 30 C 10.852229 9.419774 8.847026 2.838748 4.832686 31 C 14.573824 13.090446 12.553255 6.477044 1.158032 32 H 2.151788 2.100872 3.128988 8.564547 16.168054 33 H 2.153095 3.226284 2.128820 7.334002 14.511130 34 H 5.897465 4.200820 4.476115 4.095760 11.190790 35 H 7.401786 6.848926 6.548126 5.492797 10.938679 36 H 6.015818 4.868325 4.027363 2.570664 9.722542 37 H 10.054405 8.028775 8.069399 3.351700 7.732227 38 H 11.851371 9.951214 9.796932 4.099465 5.634632 39 H 13.955132 12.179203 11.887809 5.847109 3.488654 40 H 12.498391 11.270040 10.563734 4.858515 3.489131 41 H 10.072608 8.790510 8.116168 2.463644 5.650709 42 H 3.932006 3.305297 2.070184 4.945753 12.132666 43 H 4.146391 2.796539 2.086435 5.127388 12.455939 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058646 3.622939 1.516485 0.000000 15 C 4.630092 4.123110 2.682689 1.560919 0.000000 16 C 5.026341 5.057845 3.890882 2.586392 1.481511 17 C 5.718627 5.738900 4.980598 3.820030 2.454175 18 C 6.263260 5.854205 5.294637 4.365501 2.817863 19 C 5.706655 4.907814 4.480994 3.867430 2.423216 20 C 4.783538 3.852567 3.153217 2.665954 1.471817 21 C 5.471930 4.789799 2.596759 1.469773 1.577298 22 C 6.610766 6.175806 3.881188 2.616044 2.671874 23 C 8.507168 8.406349 6.082105 4.783923 4.869880 24 C 8.797496 8.378407 6.036744 4.829442 4.723229 25 C 10.196531 9.648345 7.316208 6.184788 5.964147 26 C 11.282952 10.874013 8.501180 7.331710 7.179698 27 C 12.574820 12.065543 9.705559 8.582962 8.358345 28 C 12.881602 12.164925 9.877403 8.846296 8.505741 29 C 11.952924 11.092642 8.887711 7.932452 7.518597 30 C 10.587767 9.787970 7.558052 6.561105 6.185783 31 C 14.280586 13.503625 11.239736 10.244324 9.867778 32 H 1.080353 3.137429 4.463951 4.873959 5.392477 33 H 3.152730 1.080371 2.872463 4.071854 4.445295 34 H 5.138922 5.500016 4.171088 2.766597 2.224218 35 H 7.325705 6.901725 6.326233 5.358706 3.800653 36 H 5.939808 4.879367 2.758619 2.181505 2.210483 37 H 9.280000 9.329184 7.023213 5.722603 5.843348 38 H 11.212608 10.992025 8.604510 7.386491 7.348348 39 H 13.428721 13.007884 10.624272 9.478373 9.295658 40 H 12.381698 11.370666 9.270467 8.414754 7.923595 41 H 9.910421 8.972978 6.840195 5.934867 5.484494 42 H 4.145068 2.665484 1.087028 2.177606 2.912056 43 H 3.901839 3.166303 1.093320 2.117272 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758867 2.369196 1.346078 0.000000 20 C 2.442432 2.733712 2.358426 1.332742 0.000000 21 C 2.635679 3.734959 4.063677 3.638057 2.650375 22 C 3.088541 4.138925 4.660763 4.591260 3.875163 23 C 4.716139 5.576596 6.321899 6.624584 6.135220 24 C 4.820740 5.567712 6.005803 6.185771 5.770138 25 C 6.076220 6.648061 6.898175 7.102439 6.836073 26 C 7.139696 7.693021 8.057026 8.377349 8.136135 27 C 8.348036 8.798356 9.029128 9.349093 9.199475 28 C 8.633295 8.990315 8.995480 9.219111 9.149646 29 C 7.788530 8.125421 7.983812 8.086933 8.024898 30 C 6.478454 6.915680 6.870034 6.947060 6.785810 31 C 9.999306 10.284463 10.206311 10.434110 10.433157 32 H 5.544786 6.156146 6.826690 6.427133 5.617171 33 H 5.554154 6.156230 6.029357 4.912741 3.902700 34 H 1.082994 2.110138 3.400626 3.841612 3.432885 35 H 3.304145 2.190322 1.088587 2.162421 3.331263 36 H 3.477789 4.390951 4.382305 3.706270 2.727270 37 H 5.538500 6.342315 7.177172 7.585990 7.140526 38 H 7.183941 7.806693 8.354513 8.744266 8.444204 39 H 9.205717 9.653555 9.956419 10.337918 10.192264 40 H 8.290891 8.543817 8.222188 8.238305 8.248138 41 H 5.939443 6.357707 6.162901 6.097724 5.930421 42 H 4.315987 5.255444 5.274556 4.259650 2.958285 43 H 4.670254 5.864382 6.283176 5.524002 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207719 4.267536 2.792418 29 C 6.488264 5.517878 4.955793 3.765195 2.422333 30 C 5.126359 4.131493 3.774826 2.485975 1.400776 31 C 8.831512 7.726766 6.621528 5.705480 4.230374 32 H 6.297327 7.325358 9.051906 9.463121 10.891663 33 H 5.004945 6.456876 8.791504 8.601568 9.775759 34 H 2.958419 3.054223 4.257366 4.664334 6.007890 35 H 4.882112 5.286746 6.702751 6.299774 7.006857 36 H 1.085501 2.132712 4.487613 3.914820 4.949141 37 H 4.931510 3.482868 1.080120 2.213076 2.945954 38 H 6.298302 4.843641 2.718549 2.735315 2.162841 39 H 8.231102 6.870127 5.065362 4.654246 3.406312 40 H 6.949344 6.155253 5.899427 4.635146 3.406689 41 H 4.468855 3.733026 4.043194 2.677205 2.147321 42 H 2.751395 4.143583 6.476989 6.201772 7.348566 43 H 3.087655 4.117422 6.093171 6.141815 7.421080 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915072 13.234427 13.614924 12.740912 11.365910 33 H 11.059535 12.181570 12.161579 11.015706 9.766458 34 H 6.925313 8.205081 8.662656 7.960855 6.633992 35 H 8.108986 8.964980 8.855053 7.867077 6.880733 36 H 6.273095 7.337218 7.316510 6.227002 4.935312 37 H 2.908853 4.244461 5.283926 5.315323 4.317318 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615675 9.730518 9.748899 8.657813 7.388469 43 H 8.523824 9.739708 9.983884 9.070110 7.753080 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058758 5.528086 6.131065 0.000000 35 H 9.979578 7.856189 7.020221 4.186049 0.000000 36 H 8.635685 6.862977 4.858762 3.969437 5.130746 37 H 6.626183 9.746407 9.768499 4.951864 7.500219 38 H 4.586270 11.770387 11.275303 6.808647 8.466600 39 H 2.674212 14.048102 13.162810 8.982103 9.872368 40 H 2.674194 13.214995 11.195989 8.583331 8.043648 41 H 4.599858 10.737605 8.880386 6.245564 6.217125 42 H 11.057524 5.194268 2.568166 4.799994 6.248278 43 H 11.346371 4.809674 3.514610 4.755872 7.299965 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626461 2.241009 0.000000 39 H 8.338372 4.694447 2.459317 0.000000 40 H 6.546164 6.338397 4.959185 4.301993 0.000000 41 H 4.127024 4.792721 4.296606 4.958213 2.482295 42 H 2.485798 7.482427 8.850060 10.701303 8.920713 43 H 3.242072 6.968861 8.560409 10.613107 9.504535 41 42 43 41 H 0.000000 42 H 6.565533 0.000000 43 H 7.117986 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054316821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000001 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000121 -0.000000175 -0.000000987 2 9 0.000000249 0.000001443 -0.000000079 3 9 0.000000318 0.000001274 0.000001013 4 8 0.000000015 0.000000846 -0.000000933 5 1 0.000000095 0.000001236 -0.000000943 6 7 0.000000398 0.000002502 0.000000153 7 7 0.000000358 0.000001867 -0.000000629 8 7 0.000000102 0.000001710 -0.000000054 9 7 -0.000000009 -0.000000809 -0.000000052 10 7 -0.000000484 -0.000003768 0.000000556 11 6 0.000000219 0.000002201 -0.000000337 12 6 0.000000422 0.000002098 0.000000550 13 6 0.000000058 0.000000881 0.000000105 14 6 0.000000191 0.000001322 -0.000000280 15 6 0.000000223 0.000000103 0.000000553 16 6 0.000000033 0.000001193 -0.000000188 17 6 0.000000215 0.000001174 0.000000089 18 6 0.000000393 0.000001616 0.000001040 19 6 -0.000000099 0.000000585 0.000001118 20 6 0.000000438 0.000001702 0.000000510 21 6 -0.000000074 0.000000340 0.000000022 22 6 0.000000024 -0.000000034 -0.000000344 23 6 -0.000000197 -0.000000779 -0.000000959 24 6 -0.000000329 -0.000001087 -0.000000386 25 6 -0.000000307 -0.000001630 -0.000000180 26 6 -0.000000319 -0.000001963 -0.000000680 27 6 -0.000000466 -0.000002648 -0.000000438 28 6 -0.000000373 -0.000002807 0.000000068 29 6 -0.000000190 -0.000002224 0.000000556 30 6 -0.000000249 -0.000001858 0.000000383 31 6 -0.000000541 -0.000003026 0.000000802 32 1 0.000000453 0.000002783 -0.000000747 33 1 0.000000313 0.000001918 0.000000790 34 1 0.000000134 0.000000913 -0.000000602 35 1 0.000000325 0.000001107 0.000001157 36 1 0.000000070 0.000000047 0.000000435 37 1 -0.000000259 -0.000001038 -0.000001358 38 1 -0.000000412 -0.000001923 -0.000001066 39 1 -0.000000532 -0.000002868 -0.000000671 40 1 -0.000000244 -0.000002395 0.000001135 41 1 -0.000000131 -0.000001448 0.000000741 42 1 0.000000151 0.000000843 0.000000464 43 1 0.000000140 0.000000776 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003768 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 0.000000402 RMS 0.000000107 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 66 DE= 3.64D-12 DEPred=-3.39D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00179 0.00300 0.00426 0.00900 Eigenvalues --- 0.01241 0.01466 0.01565 0.01727 0.01810 Eigenvalues --- 0.01817 0.01878 0.01944 0.02000 0.02084 Eigenvalues --- 0.02100 0.02143 0.02153 0.02175 0.02190 Eigenvalues --- 0.02194 0.02205 0.02221 0.02245 0.02363 Eigenvalues --- 0.02460 0.02506 0.02541 0.02599 0.02727 Eigenvalues --- 0.03223 0.03417 0.04365 0.05202 0.05796 Eigenvalues --- 0.06001 0.06026 0.06677 0.06711 0.07371 Eigenvalues --- 0.08093 0.08620 0.09204 0.10799 0.12790 Eigenvalues --- 0.13236 0.14563 0.15820 0.15881 0.15978 Eigenvalues --- 0.15996 0.16002 0.16007 0.16045 0.16141 Eigenvalues --- 0.16585 0.17296 0.18085 0.19981 0.21155 Eigenvalues --- 0.21954 0.22417 0.22763 0.22863 0.23712 Eigenvalues --- 0.23929 0.24250 0.24644 0.24825 0.25040 Eigenvalues --- 0.25415 0.26105 0.27032 0.27894 0.28536 Eigenvalues --- 0.29946 0.30363 0.30773 0.32244 0.32748 Eigenvalues --- 0.33290 0.33854 0.34390 0.34694 0.34991 Eigenvalues --- 0.35040 0.35274 0.35319 0.35428 0.35449 Eigenvalues --- 0.35482 0.35548 0.35613 0.35683 0.35950 Eigenvalues --- 0.36126 0.36376 0.38498 0.40294 0.41933 Eigenvalues --- 0.42521 0.43578 0.45800 0.46016 0.46609 Eigenvalues --- 0.46775 0.47925 0.48202 0.49929 0.50321 Eigenvalues --- 0.50525 0.51315 0.52046 0.52388 0.54006 Eigenvalues --- 0.55160 0.56587 0.57106 0.59224 0.62327 Eigenvalues --- 0.65681 0.69215 1.29935 Eigenvalue 1 is 2.12D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49210 0.48895 0.46664 0.46350 -0.10285 D25 D23 D19 D83 D92 1 -0.09873 -0.09465 0.07507 0.06372 0.06040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.32937086D-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: 0.39056 0.60944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A22 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2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 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0.00003 3.06655 D55 -2.48428 0.00000 0.00001 0.00002 0.00003 -2.48425 D56 0.52013 0.00000 0.00001 0.00001 0.00002 0.52015 D57 1.22939 0.00000 0.00002 0.00003 0.00004 1.22943 D58 -2.04939 0.00000 0.00001 0.00002 0.00003 -2.04936 D59 -0.20651 -0.00000 0.00000 0.00001 0.00001 -0.20649 D60 -2.55851 -0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00001 -0.00001 -0.03008 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00001 -0.21001 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00001 2.91640 D67 -2.83376 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50799 0.00000 0.00001 0.00001 0.00001 0.50801 D69 0.50608 0.00000 0.00000 0.00001 0.00001 0.50609 D70 -2.43535 0.00000 0.00001 0.00001 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00000 -0.00001 -0.27035 D72 2.65606 -0.00000 -0.00001 -0.00001 -0.00001 2.65605 D73 2.74674 0.00000 -0.00001 -0.00001 -0.00001 2.74673 D74 -0.25209 0.00000 -0.00000 -0.00000 -0.00001 -0.25210 D75 -0.11271 -0.00000 -0.00000 -0.00004 -0.00005 -0.11276 D76 3.01564 -0.00000 -0.00000 -0.00004 -0.00005 3.01559 D77 1.20686 -0.00000 -0.00001 -0.00004 -0.00005 1.20681 D78 -1.94798 -0.00000 -0.00001 -0.00004 -0.00005 -1.94803 D79 -2.73001 -0.00000 -0.00000 -0.00004 -0.00004 -2.73005 D80 0.39834 -0.00000 -0.00000 -0.00004 -0.00004 0.39830 D81 0.00815 0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00001 -3.13939 D83 -3.13247 -0.00000 -0.00000 -0.00000 -0.00000 -3.13247 D84 0.00317 0.00000 -0.00000 0.00000 0.00000 0.00317 D85 -3.06005 -0.00000 -0.00001 0.00000 -0.00001 -3.06005 D86 0.08287 -0.00000 -0.00001 0.00000 -0.00001 0.08286 D87 0.08775 -0.00000 -0.00001 0.00000 -0.00001 0.08774 D88 -3.05252 -0.00000 -0.00001 -0.00000 -0.00001 -3.05254 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01179 -0.00000 -0.00000 -0.00000 -0.00000 0.01179 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.172349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646868 5.300966 7.296855 2 9 0 -1.111853 7.920882 3.842832 3 9 0 3.888521 9.620329 3.883615 4 8 0 3.115287 5.624547 4.903759 5 1 0 3.257242 5.387640 3.965627 6 7 0 5.256090 7.457412 0.950146 7 7 0 4.349363 6.053419 2.457884 8 7 0 4.951179 7.088693 3.082025 9 7 0 2.054245 7.542689 8.479323 10 7 0 -0.390927 9.413462 15.446555 11 6 0 4.555465 6.320477 1.180851 12 6 0 5.483299 7.914954 2.169722 13 6 0 4.939534 7.173752 4.534431 14 6 0 3.539823 6.927053 5.063273 15 6 0 2.419461 8.005377 4.927404 16 6 0 1.063606 7.509129 4.595328 17 6 0 0.117110 8.359820 4.155047 18 6 0 0.345491 9.791161 4.256605 19 6 0 1.633094 10.179872 4.202731 20 6 0 2.658671 9.344429 4.365290 21 6 0 3.075507 7.577859 6.296602 22 6 0 2.296245 6.917831 7.364820 23 6 0 1.009088 5.522577 8.872310 24 6 0 1.323772 6.765018 9.351206 25 6 0 0.953302 7.318353 10.667591 26 6 0 0.295869 6.536059 11.626644 27 6 0 -0.053079 7.070027 12.856720 28 6 0 0.257766 8.404720 13.144208 29 6 0 0.917555 9.195921 12.197675 30 6 0 1.260834 8.651226 10.969330 31 6 0 -0.101594 8.963435 14.419520 32 1 0 4.187364 5.673257 0.398054 33 1 0 6.011089 8.818771 2.437592 34 1 0 0.834574 6.458321 4.722703 35 1 0 -0.486020 10.427077 4.555302 36 1 0 3.702696 8.371917 6.689561 37 1 0 0.445135 4.733838 9.348237 38 1 0 0.056554 5.499014 11.418411 39 1 0 -0.561369 6.461161 13.595722 40 1 0 1.156002 10.228412 12.427134 41 1 0 1.771291 9.254564 10.228309 42 1 0 5.326002 8.148722 4.820273 43 1 0 5.584848 6.391855 4.943768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138558 0.000000 3 F 5.944083 5.281433 0.000000 4 O 2.826282 4.926198 4.195815 0.000000 5 H 3.701067 5.051870 4.280292 0.977940 0.000000 6 N 7.612980 7.009503 3.892774 4.855253 4.168030 7 N 5.593327 5.935519 3.868841 2.772937 1.977190 8 N 5.646169 6.166986 2.860240 2.972025 2.558076 9 N 2.567004 5.627099 5.366721 4.194012 5.144404 10 N 9.353226 11.721515 12.331182 11.738823 12.701499 11 C 6.848712 6.462657 4.317264 4.051972 3.211004 12 C 6.916547 6.804069 2.896385 4.281168 3.816794 13 C 4.688279 6.136432 2.741155 2.421635 2.518698 14 C 3.349079 4.910729 2.960899 1.379202 1.911668 15 C 3.677640 3.695080 2.419857 2.480541 2.911948 16 C 3.537574 2.338463 3.597757 2.802886 3.115971 17 C 4.644104 1.341825 3.985738 4.126905 4.327836 18 C 5.576607 2.406866 3.566703 5.044922 5.287150 19 C 5.777328 3.573135 2.345608 4.841417 5.065527 20 C 5.095823 4.064025 1.349320 3.786286 4.021715 21 C 2.868058 4.865453 3.264228 2.399379 3.203674 22 C 1.743720 5.002563 4.685897 2.898315 3.849612 23 C 1.714040 5.962039 7.068931 4.493982 5.398883 24 C 2.543265 6.132737 6.680217 4.928487 5.885570 25 C 3.989078 7.155783 7.741895 6.384741 7.345210 26 C 4.700821 8.030388 9.076033 7.346915 8.293357 27 C 6.077129 9.115653 10.127037 8.682025 9.635361 28 C 6.764203 9.414115 10.020913 9.154223 10.116620 29 C 6.302429 8.691814 8.839139 8.413439 9.367164 30 C 4.986014 7.546523 7.619138 7.027869 7.980507 31 C 8.197753 10.675854 11.285293 10.585188 11.547812 32 H 7.361126 6.708205 5.274260 4.631748 3.697875 33 H 7.418478 7.315546 2.690496 4.966962 4.657383 34 H 2.936929 2.588790 4.475372 2.435079 2.754786 35 H 6.192119 2.679607 4.498736 6.012913 6.305209 36 H 3.745127 5.611344 3.076752 3.328991 4.064992 37 H 2.444170 6.549118 8.099186 5.260843 6.108019 38 H 4.422165 8.038658 9.404381 7.198077 8.111770 39 H 6.774813 9.876876 11.140328 9.474595 10.415036 40 H 7.130248 9.173773 8.990448 9.035239 9.972231 41 H 4.923398 7.132008 6.698627 6.582871 7.508818 42 H 5.270597 6.515618 2.260378 3.356440 3.554400 43 H 4.715374 6.956708 3.797959 2.586329 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182150 6.613865 6.142406 0.000000 10 N 15.679949 14.229048 13.668366 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811376 15.412451 12 C 1.322246 2.198672 1.340954 7.190831 14.595422 13 C 3.609400 2.432179 1.454941 4.901344 12.349273 14 C 4.488281 2.864724 2.437908 3.775625 11.377414 15 C 4.915823 3.692315 3.264250 3.600498 10.978775 16 C 5.555803 4.181382 4.192860 4.008480 11.112663 17 C 6.123303 5.109972 5.112275 4.808280 11.351934 18 C 6.363414 5.765163 5.467662 5.080040 11.220514 19 C 5.578279 5.239296 4.671301 5.041957 11.450223 20 C 4.687283 4.162617 3.462760 4.531761 11.493443 21 C 5.775295 4.322312 3.753788 2.410080 9.955262 22 C 7.085187 5.388925 5.041844 1.300434 8.874881 23 C 9.194634 7.251489 7.177757 2.308169 7.766577 24 C 9.301631 7.561644 7.250204 1.377876 6.863507 25 C 10.628361 8.973994 8.577678 2.459861 5.388407 26 C 11.808484 10.036429 9.746169 3.743103 4.831444 27 C 13.042387 11.338024 10.981238 4.881171 3.508999 28 C 13.212713 11.681922 11.180679 5.072632 2.595989 29 C 12.179993 10.794265 10.188504 4.225090 3.509226 30 C 10.852249 9.419784 8.847018 2.838748 4.832687 31 C 14.573844 13.090452 12.553245 6.477044 1.158032 32 H 2.151787 2.100873 3.128989 8.564571 16.168093 33 H 2.153095 3.226285 2.128820 7.333997 14.511119 34 H 5.897471 4.200844 4.476117 4.095808 11.190876 35 H 7.401884 6.849013 6.548167 5.492775 10.938731 36 H 6.015832 4.868337 4.027367 2.570653 9.722525 37 H 10.054406 8.028777 8.069398 3.351700 7.732228 38 H 11.851375 9.951212 9.796926 4.099466 5.634632 39 H 13.955140 12.179203 11.887800 5.847109 3.488655 40 H 12.498417 11.270052 10.563724 4.858515 3.489131 41 H 10.072631 8.790523 8.116161 2.463643 5.650709 42 H 3.932007 3.305298 2.070183 4.945737 12.132629 43 H 4.146385 2.796530 2.086434 5.127351 12.455863 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058654 3.622939 1.516484 0.000000 15 C 4.630126 4.123116 2.682685 1.560914 0.000000 16 C 5.026393 5.057859 3.890887 2.586394 1.481513 17 C 5.718720 5.738937 4.980609 3.820034 2.454177 18 C 6.263369 5.854255 5.294643 4.365498 2.817862 19 C 5.706745 4.907856 4.480996 3.867425 2.423211 20 C 4.783593 3.852588 3.153218 2.665954 1.471819 21 C 5.471946 4.789804 2.596756 1.469774 1.577298 22 C 6.610777 6.175808 3.881182 2.616044 2.671878 23 C 8.507172 8.406349 6.082103 4.783924 4.869880 24 C 8.797509 8.378408 6.036731 4.829441 4.723245 25 C 10.196547 9.648345 7.316187 6.184786 5.964173 26 C 11.282962 10.874012 8.501162 7.331708 7.179718 27 C 12.574833 12.065542 9.705536 8.582960 8.358372 28 C 12.881623 12.164925 9.877373 8.846294 8.505779 29 C 11.952949 11.092643 8.887677 7.932449 7.518641 30 C 10.587791 9.787972 7.558021 6.561103 6.185823 31 C 14.280609 13.503625 11.239703 10.244321 9.867819 32 H 1.080353 3.137429 4.463951 4.873970 5.392520 33 H 3.152731 1.080371 2.872464 4.071849 4.445286 34 H 5.138944 5.500012 4.171089 2.766599 2.224219 35 H 7.325821 6.901777 6.326231 5.358695 3.800646 36 H 5.939824 4.879375 2.758614 2.181507 2.210485 37 H 9.280002 9.329184 7.023214 5.722605 5.843346 38 H 11.212611 10.992023 8.604500 7.386490 7.348357 39 H 13.428731 13.007882 10.624251 9.478371 9.295681 40 H 12.381728 11.370668 9.270428 8.414750 7.923646 41 H 9.910449 8.972981 6.840161 5.934864 5.484541 42 H 4.145069 2.665485 1.087028 2.177604 2.912045 43 H 3.901829 3.166303 1.093320 2.117274 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635679 3.734947 4.063653 3.638038 2.650374 22 C 3.088546 4.138913 4.660736 4.591240 3.875165 23 C 4.716136 5.576571 6.321858 6.624556 6.135218 24 C 4.820764 5.567718 6.005791 6.185765 5.770153 25 C 6.076260 6.648090 6.898184 7.102451 6.836099 26 C 7.139726 7.693037 8.057022 8.377351 8.136155 27 C 8.348078 8.798389 9.029142 9.349109 9.199504 28 C 8.633355 8.990374 8.995521 9.219149 9.149689 29 C 7.788600 8.125494 7.983869 8.086982 8.024948 30 C 6.478518 6.915741 6.870078 6.947099 6.785854 31 C 9.999373 10.284531 10.206363 10.434157 10.433204 32 H 5.544853 6.156263 6.826824 6.427242 5.617238 33 H 5.554149 6.156239 6.029374 4.912754 3.902697 34 H 1.082994 2.110138 3.400627 3.841607 3.432883 35 H 3.304144 2.190325 1.088587 2.162421 3.331263 36 H 3.477789 4.390938 4.382277 3.706248 2.727270 37 H 5.538492 6.342284 7.177127 7.585958 7.140521 38 H 7.183953 7.806685 8.354488 8.744252 8.444214 39 H 9.205753 9.653579 9.956425 10.337928 10.192289 40 H 8.290973 8.543908 8.222266 8.238372 8.248198 41 H 5.939516 6.357782 6.162961 6.097777 5.930473 42 H 4.315982 5.255439 5.274543 4.259635 2.958273 43 H 4.670262 5.864395 6.283178 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100908 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404353 3.778542 2.422139 28 C 7.450710 6.306154 5.207720 4.267536 2.792419 29 C 6.488263 5.517878 4.955793 3.765195 2.422333 30 C 5.126358 4.131493 3.774826 2.485974 1.400776 31 C 8.831511 7.726767 6.621530 5.705481 4.230375 32 H 6.297348 7.325374 9.051914 9.463140 10.891688 33 H 5.004943 6.456873 8.791501 8.601563 9.775752 34 H 2.958429 3.054245 4.257383 4.664377 6.007948 35 H 4.882074 5.286700 6.702688 6.299739 7.006846 36 H 1.085501 2.132709 4.487611 3.914813 4.949130 37 H 4.931510 3.482869 1.080120 2.213075 2.945953 38 H 6.298302 4.843641 2.718549 2.735315 2.162841 39 H 8.231102 6.870128 5.065363 4.654246 3.406312 40 H 6.949343 6.155253 5.899427 4.635147 3.406689 41 H 4.468853 3.733025 4.043194 2.677205 2.147321 42 H 2.751392 4.143578 6.476989 6.201760 7.348546 43 H 3.087646 4.117409 6.093166 6.141786 7.421035 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915090 13.234450 13.614958 12.740952 11.365947 33 H 11.059529 12.181562 12.161570 11.015696 9.766450 34 H 6.925363 8.205142 8.662732 7.960939 6.634070 35 H 8.108961 8.964974 8.855081 7.867124 6.880763 36 H 6.273088 7.337208 7.316495 6.226983 4.935294 37 H 2.908851 4.244461 5.283926 5.315323 4.317318 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083372 42 H 8.615660 9.730497 9.748869 8.657776 7.388437 43 H 8.523786 9.739659 9.983820 9.070038 7.753016 31 32 33 34 35 31 C 0.000000 32 H 15.027372 0.000000 33 H 13.451855 4.168926 0.000000 34 H 10.058840 5.528120 6.131049 0.000000 35 H 9.979621 7.856337 7.020240 4.186050 0.000000 36 H 8.635669 6.862997 4.858765 3.969447 5.130701 37 H 6.626183 9.746413 9.768497 4.951876 7.500150 38 H 4.586270 11.770396 11.275300 6.808678 8.466550 39 H 2.674212 14.048121 13.162803 8.982157 9.872354 40 H 2.674194 13.215043 11.195977 8.583424 8.043721 41 H 4.599859 10.737648 8.880376 6.245648 6.217174 42 H 11.057490 5.194270 2.568166 4.799989 6.248257 43 H 11.346300 4.809663 3.514615 4.755880 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626458 2.241006 0.000000 39 H 8.338363 4.694446 2.459317 0.000000 40 H 6.546142 6.338397 4.959185 4.301993 0.000000 41 H 4.127000 4.792721 4.296606 4.958212 2.482295 42 H 2.485794 7.482429 8.850054 10.701285 8.920670 43 H 3.242057 6.968861 8.560386 10.613063 9.504453 41 42 43 41 H 0.000000 42 H 6.565494 0.000000 43 H 7.117914 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277809 0.0637782 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4031463311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000058 0.000021 -0.000015 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. 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 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3129 466. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 -0.000000045 -0.000000954 2 9 -0.000000071 0.000001319 -0.000000158 3 9 -0.000000008 0.000001037 0.000001151 4 8 -0.000000020 0.000000554 -0.000000910 5 1 0.000000089 0.000001353 -0.000000684 6 7 0.000000223 0.000002330 -0.000000017 7 7 0.000000299 0.000002082 -0.000000392 8 7 0.000000421 0.000001332 -0.000000423 9 7 -0.000000214 -0.000000475 0.000000069 10 7 -0.000000642 -0.000003653 0.000000725 11 6 0.000000409 0.000002579 -0.000000783 12 6 0.000000197 0.000002238 0.000000907 13 6 0.000000211 0.000001040 0.000000051 14 6 0.000000447 0.000000953 -0.000000234 15 6 -0.000000277 0.000001152 0.000000301 16 6 0.000000311 0.000000908 -0.000000113 17 6 0.000000561 0.000001588 0.000000339 18 6 -0.000000141 0.000001152 0.000000764 19 6 0.000000457 0.000001024 0.000001196 20 6 0.000000727 0.000001198 0.000000642 21 6 0.000000098 0.000000149 0.000000198 22 6 -0.000000216 -0.000000381 -0.000000521 23 6 -0.000000368 -0.000000948 -0.000000775 24 6 -0.000000038 -0.000001110 -0.000000569 25 6 -0.000000220 -0.000001576 -0.000000210 26 6 -0.000000435 -0.000002190 -0.000000416 27 6 -0.000000494 -0.000002811 -0.000000422 28 6 -0.000000423 -0.000002666 0.000000215 29 6 -0.000000272 -0.000002138 0.000000628 30 6 -0.000000193 -0.000001667 0.000000393 31 6 -0.000000271 -0.000003243 0.000000269 32 1 0.000000316 0.000002812 -0.000000654 33 1 0.000000409 0.000001755 0.000000771 34 1 0.000000099 0.000001057 -0.000000550 35 1 0.000000247 0.000001159 0.000001027 36 1 0.000000103 0.000000001 0.000000307 37 1 -0.000000246 -0.000001038 -0.000001463 38 1 -0.000000359 -0.000001870 -0.000001022 39 1 -0.000000478 -0.000002887 -0.000000718 40 1 -0.000000295 -0.000002388 0.000001044 41 1 -0.000000210 -0.000001422 0.000000790 42 1 0.000000218 0.000000871 0.000000416 43 1 -0.000000035 0.000000865 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 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 0.000000347 RMS 0.000000108 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 67 DE= 1.50D-10 DEPred=-8.17D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00079 0.00294 0.00394 0.00757 Eigenvalues --- 0.00880 0.01513 0.01563 0.01686 0.01762 Eigenvalues --- 0.01810 0.01875 0.01955 0.01999 0.02077 Eigenvalues --- 0.02101 0.02134 0.02147 0.02163 0.02183 Eigenvalues --- 0.02196 0.02205 0.02219 0.02247 0.02364 Eigenvalues --- 0.02453 0.02505 0.02537 0.02579 0.02709 Eigenvalues --- 0.03209 0.03300 0.04411 0.05004 0.05680 Eigenvalues --- 0.05820 0.05998 0.06678 0.06728 0.07379 Eigenvalues --- 0.07618 0.08506 0.08882 0.09453 0.12307 Eigenvalues --- 0.12959 0.14178 0.15804 0.15906 0.15977 Eigenvalues --- 0.16000 0.16005 0.16013 0.16046 0.16123 Eigenvalues --- 0.16347 0.16991 0.18148 0.19285 0.21177 Eigenvalues --- 0.21998 0.22276 0.22810 0.22918 0.23826 Eigenvalues --- 0.23954 0.24165 0.24605 0.24854 0.25009 Eigenvalues --- 0.25159 0.26021 0.26855 0.27738 0.28339 Eigenvalues --- 0.28948 0.30010 0.30591 0.31934 0.32742 Eigenvalues --- 0.33348 0.33733 0.34371 0.34705 0.34988 Eigenvalues --- 0.35002 0.35256 0.35283 0.35355 0.35429 Eigenvalues --- 0.35458 0.35549 0.35590 0.35686 0.35940 Eigenvalues --- 0.36124 0.36487 0.38228 0.40217 0.41948 Eigenvalues --- 0.42522 0.43746 0.45774 0.45845 0.46589 Eigenvalues --- 0.46852 0.47068 0.48116 0.49075 0.50511 Eigenvalues --- 0.50811 0.51400 0.51972 0.52248 0.53558 Eigenvalues --- 0.55054 0.55594 0.56862 0.58706 0.61570 Eigenvalues --- 0.65148 0.67704 1.30078 Eigenvalue 1 is 7.33D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.49528 0.49304 0.47428 0.47204 0.06165 D92 D90 D72 D24 D4 1 0.06112 0.05888 -0.05301 0.05279 -0.05250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.57476720D-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: 0.79271 0.20729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00001 0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00002 -0.00002 2.94968 R22 2.77747 0.00000 -0.00000 0.00001 0.00000 2.77748 R23 2.79965 -0.00000 -0.00000 0.00001 0.00000 2.79966 R24 2.78134 -0.00000 -0.00000 0.00001 0.00001 2.78135 R25 2.98066 -0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00001 0.00001 2.74578 R29 2.54371 0.00000 0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00001 -0.00001 2.51851 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 0.00000 2.71735 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 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A7 2.27353 -0.00000 -0.00000 -0.00001 -0.00001 2.27352 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00001 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A77 3.14163 -0.00000 -0.00000 -0.00001 -0.00001 3.14162 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 -0.00000 0.00000 0.00000 3.13766 D3 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13166 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D5 -0.89805 0.00000 -0.00000 -0.00004 -0.00004 -0.89809 D6 1.64438 -0.00000 -0.00000 -0.00003 -0.00003 1.64435 D7 2.86394 -0.00000 -0.00000 -0.00003 -0.00003 2.86390 D8 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00001 0.00001 -3.13134 D12 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D13 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 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 -0.00283 0.00000 -0.00000 0.00001 0.00001 -0.00282 D17 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D18 -3.13700 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0.00000 0.00001 -0.86411 D37 2.91928 0.00000 0.00000 0.00000 0.00001 2.91928 D38 1.61520 0.00000 0.00000 -0.00000 -0.00000 1.61520 D39 -0.03992 -0.00000 -0.00000 0.00001 0.00001 -0.03992 D40 -2.56013 0.00000 0.00000 0.00001 0.00001 -2.56011 D41 2.45096 -0.00000 -0.00000 0.00001 0.00001 2.45097 D42 -0.06924 -0.00000 -0.00000 0.00002 0.00002 -0.06923 D43 0.07407 -0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66947 0.00000 0.00000 0.00000 0.00000 2.66947 D45 -2.39734 -0.00000 -0.00000 0.00000 -0.00000 -2.39734 D46 0.19806 -0.00000 -0.00000 0.00001 0.00001 0.19807 D47 -2.87009 0.00000 0.00001 -0.00001 -0.00001 -2.87010 D48 0.28658 0.00000 0.00001 -0.00001 -0.00001 0.28657 D49 -0.28107 -0.00000 0.00000 -0.00002 -0.00002 -0.28109 D50 2.87560 -0.00000 0.00000 -0.00002 -0.00002 2.87558 D51 2.29940 0.00000 0.00001 -0.00002 -0.00002 2.29939 D52 -0.82711 0.00000 0.00001 -0.00002 -0.00001 -0.82713 D53 0.06215 0.00000 -0.00001 0.00002 0.00002 0.06217 D54 3.06655 -0.00000 -0.00001 0.00001 -0.00000 3.06655 D55 -2.48425 0.00000 -0.00001 0.00003 0.00002 -2.48423 D56 0.52015 -0.00000 -0.00000 0.00001 0.00001 0.52015 D57 1.22943 -0.00000 -0.00001 0.00003 0.00002 1.22946 D58 -2.04936 -0.00000 -0.00001 0.00001 0.00001 -2.04935 D59 -0.20649 0.00000 -0.00000 0.00002 0.00002 -0.20648 D60 -2.55851 0.00000 -0.00000 0.00001 0.00001 -2.55850 D61 2.32194 0.00000 0.00000 0.00002 0.00002 2.32195 D62 -0.03008 0.00000 0.00000 0.00001 0.00001 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21000 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00001 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00003 0.00002 -2.83372 D68 0.50801 -0.00000 -0.00000 0.00004 0.00004 0.50805 D69 0.50609 -0.00000 -0.00000 0.00002 0.00002 0.50611 D70 -2.43534 -0.00000 -0.00000 0.00004 0.00004 -2.43530 D71 -0.27035 0.00000 0.00000 -0.00003 -0.00003 -0.27038 D72 2.65605 0.00000 0.00000 -0.00005 -0.00005 2.65600 D73 2.74673 -0.00000 0.00000 -0.00000 0.00000 2.74673 D74 -0.25210 0.00000 0.00000 0.00002 0.00002 -0.25208 D75 -0.11276 0.00000 0.00001 0.00008 0.00009 -0.11267 D76 3.01559 0.00000 0.00001 0.00008 0.00009 3.01568 D77 1.20681 0.00000 0.00001 0.00006 0.00007 1.20688 D78 -1.94803 0.00000 0.00001 0.00006 0.00007 -1.94795 D79 -2.73005 0.00000 0.00001 0.00007 0.00008 -2.72998 D80 0.39830 0.00000 0.00001 0.00007 0.00008 0.39838 D81 0.00815 -0.00000 -0.00000 -0.00001 -0.00001 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13247 0.00000 0.00000 0.00000 0.00000 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06005 -0.00000 0.00000 -0.00002 -0.00002 -3.06008 D86 0.08286 0.00000 0.00000 -0.00002 -0.00002 0.08284 D87 0.08774 0.00000 0.00000 -0.00002 -0.00002 0.08772 D88 -3.05254 0.00000 0.00000 -0.00002 -0.00002 -3.05255 D89 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 0.00000 0.00000 -0.00000 0.00000 0.01179 D91 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-6.749468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647045 5.300902 7.296909 2 9 0 -1.111854 7.920925 3.843015 3 9 0 3.888546 9.620303 3.883576 4 8 0 3.115306 5.624538 4.903745 5 1 0 3.257200 5.387654 3.965599 6 7 0 5.256015 7.457420 0.950095 7 7 0 4.349241 6.053463 2.457835 8 7 0 4.951150 7.088683 3.081975 9 7 0 2.054298 7.542673 8.479327 10 7 0 -0.391150 9.413533 15.446438 11 6 0 4.555317 6.320531 1.180800 12 6 0 5.483302 7.914923 2.169673 13 6 0 4.939560 7.173722 4.534383 14 6 0 3.539861 6.927043 5.063263 15 6 0 2.419510 8.005370 4.927446 16 6 0 1.063633 7.509142 4.595416 17 6 0 0.117125 8.359848 4.155189 18 6 0 0.345531 9.791186 4.256763 19 6 0 1.633137 10.179861 4.202813 20 6 0 2.658720 9.344423 4.365320 21 6 0 3.075591 7.577836 6.296617 22 6 0 2.296345 6.917800 7.364842 23 6 0 1.009228 5.522521 8.872348 24 6 0 1.323842 6.764990 9.351216 25 6 0 0.953317 7.318344 10.667576 26 6 0 0.295877 6.536054 11.626627 27 6 0 -0.053129 7.070041 12.856679 28 6 0 0.257663 8.404752 13.144143 29 6 0 0.917458 9.195950 12.197612 30 6 0 1.260796 8.651235 10.969292 31 6 0 -0.101760 8.963489 14.419427 32 1 0 4.187140 5.673354 0.398002 33 1 0 6.011164 8.818699 2.437541 34 1 0 0.834597 6.458335 4.722786 35 1 0 -0.485943 10.427115 4.555539 36 1 0 3.702800 8.371884 6.689566 37 1 0 0.445301 4.733767 9.348282 38 1 0 0.056598 5.498996 11.418413 39 1 0 -0.561426 6.461177 13.595678 40 1 0 1.155864 10.228455 12.427051 41 1 0 1.771256 9.254573 10.228274 42 1 0 5.326057 8.148682 4.820222 43 1 0 5.584872 6.391808 4.943688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138621 0.000000 3 F 5.944105 5.281432 0.000000 4 O 2.826263 4.926198 4.195805 0.000000 5 H 3.701047 5.051843 4.280261 0.977939 0.000000 6 N 7.612968 7.009535 3.892729 4.855248 4.168028 7 N 5.593285 5.935461 3.868762 2.772913 1.977171 8 N 5.646143 6.166995 2.860208 2.972017 2.558077 9 N 2.567002 5.626986 5.366744 4.194016 5.144397 10 N 9.353224 11.721208 12.331194 11.738829 12.701489 11 C 6.848684 6.462622 4.317184 4.051957 3.210992 12 C 6.916539 6.804131 2.896382 4.281170 3.816801 13 C 4.688247 6.136441 2.741156 2.421632 2.518708 14 C 3.349068 4.910729 2.960894 1.379207 1.911669 15 C 3.677662 3.695085 2.419864 2.480535 2.911925 16 C 3.537621 2.338464 3.597756 2.802885 3.115945 17 C 4.644158 1.341825 3.985741 4.126905 4.327810 18 C 5.576655 2.406872 3.566711 5.044918 5.287124 19 C 5.777358 3.573125 2.345610 4.841395 5.065481 20 C 5.095857 4.064034 1.349318 3.786280 4.021688 21 C 2.868058 4.865446 3.264251 2.399384 3.203674 22 C 1.743721 5.002534 4.685920 2.898315 3.849603 23 C 1.714040 5.962006 7.068955 4.493972 5.398866 24 C 2.543263 6.132624 6.680240 4.928486 5.885558 25 C 3.989077 7.155604 7.741915 6.384742 7.345199 26 C 4.700821 8.030205 9.076052 7.346918 8.293348 27 C 6.077128 9.115428 10.127054 8.682029 9.635352 28 C 6.764201 9.413853 10.020927 9.154227 10.116609 29 C 6.302427 8.691552 8.839154 8.413443 9.367153 30 C 4.986012 7.546300 7.619156 7.027871 7.980495 31 C 8.197751 10.675566 11.285305 10.585193 11.547802 32 H 7.361094 6.708131 5.274162 4.631730 3.697859 33 H 7.418482 7.315650 2.690556 4.966972 4.657396 34 H 2.936976 2.588791 4.475368 2.435077 2.754758 35 H 6.192157 2.679634 4.498737 6.012902 6.305181 36 H 3.745120 5.611337 3.076789 3.328996 4.064995 37 H 2.444169 6.549097 8.099209 5.260828 6.107997 38 H 4.422167 8.038511 9.404401 7.198080 8.111762 39 H 6.774812 9.876652 11.140343 9.474599 10.415027 40 H 7.130246 9.173490 8.990460 9.035243 9.972219 41 H 4.923397 7.131792 6.698647 6.582874 7.508807 42 H 5.270575 6.515636 2.260401 3.356441 3.554409 43 H 4.715315 6.956710 3.797965 2.586320 2.717175 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184908 1.350379 0.000000 9 N 8.182151 6.613839 6.142415 0.000000 10 N 15.679950 14.229026 13.668396 7.617150 0.000000 11 C 1.355257 1.320838 2.088351 7.811352 15.412418 12 C 1.322248 2.198673 1.340953 7.190853 14.595462 13 C 3.609397 2.432181 1.454941 4.901372 12.349339 14 C 4.488277 2.864697 2.437901 3.775631 11.377426 15 C 4.915825 3.692259 3.264242 3.600461 10.978703 16 C 5.555818 4.181324 4.192860 4.008404 11.112506 17 C 6.123331 5.109914 5.112283 4.808178 11.351692 18 C 6.363440 5.765103 5.467666 5.079935 11.220257 19 C 5.578271 5.239211 4.671281 5.041895 11.450070 20 C 4.687268 4.162544 3.462740 4.531741 11.493375 21 C 5.775297 4.322285 3.753787 2.410082 9.955265 22 C 7.085183 5.388894 5.041839 1.300434 8.874880 23 C 9.194625 7.251452 7.177745 2.308170 7.766576 24 C 9.301627 7.561614 7.250208 1.377877 6.863506 25 C 10.628358 8.973966 8.577690 2.459862 5.388407 26 C 11.808481 10.036404 9.746181 3.743104 4.831444 27 C 13.042385 11.338000 10.981256 4.881172 3.508998 28 C 13.212712 11.681898 11.180701 5.072631 2.595990 29 C 12.179992 10.794240 10.188527 4.225089 3.509226 30 C 10.852248 9.419756 8.847036 2.838747 4.832687 31 C 14.573843 13.090429 12.553271 6.477044 1.158032 32 H 2.151788 2.100874 3.128990 8.564530 16.168027 33 H 2.153096 3.226286 2.128821 7.334044 14.511198 34 H 5.897483 4.200791 4.476115 4.095736 11.190727 35 H 7.401918 6.848955 6.548167 5.492626 10.938374 36 H 6.015833 4.868316 4.027368 2.570680 9.722566 37 H 10.054392 8.028736 8.069381 3.351701 7.732229 38 H 11.851373 9.951189 9.796935 4.099469 5.634631 39 H 13.955138 12.179180 11.887817 5.847110 3.488654 40 H 12.498416 11.270026 10.563750 4.858512 3.489133 41 H 10.072631 8.790496 8.116180 2.463642 5.650709 42 H 3.932001 3.305296 2.070183 4.945776 12.132715 43 H 4.146380 2.796556 2.086436 5.127395 12.455979 11 12 13 14 15 11 C 0.000000 12 C 2.093112 0.000000 13 C 3.481680 2.537102 0.000000 14 C 4.058636 3.622945 1.516483 0.000000 15 C 4.630088 4.123144 2.682683 1.560905 0.000000 16 C 5.026356 5.057901 3.890892 2.586393 1.481515 17 C 5.718684 5.738997 4.980618 3.820033 2.454182 18 C 6.263329 5.854315 5.294648 4.365491 2.817862 19 C 5.706674 4.907889 4.480987 3.867402 2.423198 20 C 4.783531 3.852609 3.153213 2.665945 1.471826 21 C 5.471928 4.789819 2.596759 1.469777 1.577294 22 C 6.610754 6.175819 3.881183 2.616044 2.671868 23 C 8.507142 8.406353 6.082098 4.783922 4.869875 24 C 8.797481 8.378425 6.036750 4.829445 4.723215 25 C 10.196517 9.648369 7.316223 6.184793 5.964128 26 C 11.282934 10.874036 8.501197 7.331716 7.179675 27 C 12.574804 12.065570 9.705581 8.582969 8.358320 28 C 12.881591 12.164959 9.877427 8.846303 8.505715 29 C 11.952916 11.092679 8.887733 7.932458 7.518574 30 C 10.587759 9.788003 7.558069 6.561110 6.185763 31 C 14.280576 13.503662 11.239763 10.244332 9.867750 32 H 1.080353 3.137433 4.463954 4.873947 5.392465 33 H 3.152734 1.080371 2.872460 4.071868 4.445347 34 H 5.138911 5.500045 4.171090 2.766598 2.224219 35 H 7.325790 6.901836 6.326222 5.358674 3.800634 36 H 5.939810 4.879388 2.758619 2.181508 2.210483 37 H 9.279968 9.329182 7.023202 5.722600 5.843344 38 H 11.212587 10.992043 8.604528 7.386499 7.348327 39 H 13.428702 13.007909 10.624295 9.478381 9.295631 40 H 12.381693 11.370706 9.270489 8.414758 7.923572 41 H 9.910418 8.973014 6.840211 5.934871 5.484479 42 H 4.145066 2.665479 1.087029 2.177606 2.912053 43 H 3.901845 3.166284 1.093320 2.117272 3.552937 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416212 1.453003 0.000000 19 C 2.758843 2.369179 1.346072 0.000000 20 C 2.442438 2.733724 2.358437 1.332736 0.000000 21 C 2.635675 3.734940 4.063638 3.638024 2.650381 22 C 3.088525 4.138886 4.660706 4.591222 3.875171 23 C 4.716118 5.576545 6.321837 6.624548 6.135231 24 C 4.820695 5.567624 6.005698 6.185714 5.770141 25 C 6.076159 6.647942 6.898035 7.102366 6.836068 26 C 7.139628 7.692891 8.056877 8.377268 8.136126 27 C 8.347960 8.798211 9.028960 9.349003 9.199462 28 C 8.633217 8.990165 8.995301 9.219019 9.149633 29 C 7.788458 8.125280 7.983639 8.086846 8.024889 30 C 6.478391 6.915554 6.869880 6.946983 6.785805 31 C 9.999223 10.284303 10.206121 10.434013 10.433141 32 H 5.544790 6.156193 6.826751 6.427140 5.617154 33 H 5.554226 6.156342 6.029485 4.912847 3.902768 34 H 1.082994 2.110138 3.400627 3.841588 3.432886 35 H 3.304139 2.190334 1.088586 2.162418 3.331262 36 H 3.477786 4.390931 4.382261 3.706241 2.727280 37 H 5.538482 6.342269 7.177117 7.585957 7.140538 38 H 7.183878 7.806571 8.354377 8.744189 8.444197 39 H 9.205638 9.653404 9.956248 10.337825 10.192250 40 H 8.290820 8.543675 8.222011 8.238218 8.248127 41 H 5.939389 6.357597 6.162758 6.097656 5.930421 42 H 4.315995 5.255457 5.274557 4.259641 2.958280 43 H 4.670260 5.864398 6.283179 5.523989 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424055 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865868 3.587786 2.539873 1.475227 0.000000 26 C 6.100912 4.723390 3.020294 2.507314 1.401422 27 C 7.285681 5.975238 4.404352 3.778542 2.422139 28 C 7.450712 6.306153 5.207719 4.267535 2.792418 29 C 6.488264 5.517876 4.955793 3.765195 2.422334 30 C 5.126359 4.131491 3.774826 2.485974 1.400776 31 C 8.831513 7.726766 6.621529 5.705481 4.230375 32 H 6.297321 7.325341 9.051873 9.463095 10.891637 33 H 5.004977 6.456903 8.791523 8.601604 9.775805 34 H 2.958425 3.054223 4.257359 4.664307 6.007848 35 H 4.882035 5.286644 6.702642 6.299603 7.006634 36 H 1.085501 2.132716 4.487620 3.914835 4.949159 37 H 4.931512 3.482871 1.080120 2.213076 2.945956 38 H 6.298308 4.843646 2.718548 2.735316 2.162842 39 H 8.231106 6.870129 5.065361 4.654245 3.406312 40 H 6.949342 6.155249 5.899427 4.635146 3.406688 41 H 4.468854 3.733023 4.043196 2.677206 2.147322 42 H 2.751401 4.143588 6.476994 6.201793 7.348597 43 H 3.087648 4.117410 6.093155 6.141818 7.421096 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721598 2.455543 1.437957 2.455464 3.722565 32 H 11.915041 13.234396 13.614897 12.740891 11.365889 33 H 11.059579 12.181621 12.161638 11.015768 9.766515 34 H 6.925264 8.205026 8.662600 7.960806 6.633950 35 H 8.108754 8.964719 8.854774 7.866803 6.880485 36 H 6.273116 7.337240 7.316530 6.227021 4.935330 37 H 2.908852 4.244462 5.283928 5.315326 4.317321 38 H 1.084479 2.132799 3.385556 3.875010 3.404176 39 H 2.148891 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393442 2.147254 1.083372 42 H 8.615709 9.730557 9.748941 8.657852 7.388503 43 H 8.523846 9.739737 9.983915 9.070136 7.753099 31 32 33 34 35 31 C 0.000000 32 H 15.027308 0.000000 33 H 13.451929 4.168930 0.000000 34 H 10.058698 5.528064 6.131109 0.000000 35 H 9.979283 7.856275 7.020350 4.186050 0.000000 36 H 8.635707 6.862974 4.858796 3.969443 5.130654 37 H 6.626185 9.746368 9.768512 4.951858 7.500121 38 H 4.586270 11.770354 11.275342 6.808600 8.466389 39 H 2.674214 14.048067 13.162859 8.982043 9.872106 40 H 2.674195 13.214977 11.196056 8.583282 8.043364 41 H 4.599857 10.737591 8.880446 6.245532 6.216890 42 H 11.057569 5.194267 2.568163 4.799998 6.248252 43 H 11.346407 4.809687 3.514584 4.755873 7.299942 36 37 38 39 40 36 H 0.000000 37 H 5.560213 0.000000 38 H 6.626482 2.241006 0.000000 39 H 8.338394 4.694445 2.459315 0.000000 40 H 6.546181 6.338400 4.959185 4.301995 0.000000 41 H 4.127040 4.792726 4.296608 4.958213 2.482293 42 H 2.485805 7.482429 8.850094 10.701344 8.920752 43 H 3.242064 6.968840 8.560431 10.613139 9.504562 41 42 43 41 H 0.000000 42 H 6.565564 0.000000 43 H 7.118000 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277866 0.0637788 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4077678735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000133 -0.000074 0.000050 Rot= 1.000000 0.000002 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2513 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 2929. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000467 -0.000000380 -0.000001415 2 9 0.000000238 0.000001707 0.000000276 3 9 0.000000496 0.000001434 0.000000569 4 8 0.000000364 0.000002192 0.000001347 5 1 0.000000530 0.000001377 -0.000001672 6 7 0.000000797 0.000002544 -0.000000555 7 7 0.000000142 0.000002375 -0.000000542 8 7 0.000001537 0.000000740 0.000000832 9 7 -0.000000669 -0.000000290 0.000000597 10 7 -0.000000380 -0.000003522 0.000000950 11 6 0.000001640 0.000004269 -0.000000427 12 6 -0.000001626 0.000001074 -0.000001695 13 6 -0.000000246 0.000001327 -0.000000480 14 6 -0.000000522 -0.000002984 0.000000726 15 6 0.000000497 0.000004546 -0.000000887 16 6 0.000000230 0.000000228 -0.000000211 17 6 0.000000329 0.000001596 0.000000286 18 6 -0.000000224 0.000000299 0.000000113 19 6 0.000000464 0.000004280 0.000001545 20 6 -0.000000655 -0.000002309 0.000002292 21 6 0.000000676 -0.000000228 -0.000000501 22 6 -0.000000556 -0.000000954 -0.000000042 23 6 -0.000000105 -0.000000826 -0.000001293 24 6 0.000000501 -0.000000633 -0.000000467 25 6 -0.000000286 -0.000001675 -0.000000320 26 6 -0.000000464 -0.000001990 -0.000000426 27 6 -0.000000411 -0.000002638 -0.000000460 28 6 -0.000000326 -0.000002192 0.000000798 29 6 -0.000000348 -0.000002560 0.000000515 30 6 -0.000000233 -0.000001426 0.000000515 31 6 -0.000000684 -0.000003733 -0.000000257 32 1 0.000000502 0.000002768 -0.000000472 33 1 0.000000479 0.000001577 0.000000853 34 1 0.000000057 0.000001228 -0.000000635 35 1 0.000000043 0.000000815 0.000000782 36 1 -0.000000075 -0.000000087 0.000000684 37 1 -0.000000079 -0.000000891 -0.000001397 38 1 -0.000000288 -0.000001858 -0.000001135 39 1 -0.000000438 -0.000002752 -0.000000622 40 1 -0.000000295 -0.000002451 0.000001191 41 1 -0.000000161 -0.000001628 0.000000655 42 1 -0.000000043 0.000000831 0.000000503 43 1 0.000000059 0.000000800 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004546 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003236 RMS 0.000000522 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 6.41D-11 DEPred=-6.75D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00148 0.00326 0.00440 0.00645 Eigenvalues --- 0.01272 0.01451 0.01557 0.01716 0.01746 Eigenvalues --- 0.01813 0.01888 0.01935 0.01995 0.02082 Eigenvalues --- 0.02108 0.02136 0.02151 0.02165 0.02184 Eigenvalues --- 0.02205 0.02211 0.02224 0.02245 0.02390 Eigenvalues --- 0.02460 0.02515 0.02555 0.02605 0.02768 Eigenvalues --- 0.03214 0.03276 0.04314 0.05202 0.05735 Eigenvalues --- 0.05976 0.06051 0.06312 0.06707 0.07393 Eigenvalues --- 0.07504 0.08556 0.09205 0.10199 0.12513 Eigenvalues --- 0.12978 0.14208 0.15611 0.15768 0.15968 Eigenvalues --- 0.15995 0.16001 0.16006 0.16027 0.16126 Eigenvalues --- 0.16424 0.16992 0.18125 0.19536 0.20787 Eigenvalues --- 0.21847 0.22232 0.22748 0.22832 0.23670 Eigenvalues --- 0.23957 0.24225 0.24643 0.24781 0.25017 Eigenvalues --- 0.25182 0.26039 0.27081 0.27593 0.28442 Eigenvalues --- 0.29692 0.29930 0.30779 0.32038 0.32750 Eigenvalues --- 0.33204 0.34067 0.34341 0.34621 0.34959 Eigenvalues --- 0.35016 0.35273 0.35312 0.35361 0.35427 Eigenvalues --- 0.35452 0.35530 0.35597 0.35668 0.35938 Eigenvalues --- 0.36066 0.36140 0.38502 0.40244 0.41952 Eigenvalues --- 0.42496 0.42919 0.45790 0.45912 0.46563 Eigenvalues --- 0.46616 0.47753 0.48009 0.49675 0.50121 Eigenvalues --- 0.50952 0.51529 0.52084 0.52658 0.53698 Eigenvalues --- 0.55234 0.55544 0.56970 0.58926 0.62086 Eigenvalues --- 0.65089 0.68172 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.15349136D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02916349D-04 Quartic linear search produced a step of -0.48028. Iteration 1 RMS(Cart)= 0.00013669 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 3.29516 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 0.00000 -0.00000 2.49869 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53403 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94968 0.00000 0.00001 0.00001 0.00002 2.94970 R22 2.77748 -0.00000 -0.00000 -0.00000 -0.00001 2.77747 R23 2.79966 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78135 -0.00000 -0.00001 -0.00000 -0.00001 2.78134 R25 2.98065 0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74578 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00001 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00001 2.51851 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A7 2.27352 0.00000 0.00000 -0.00000 0.00000 2.27352 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00579 0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11737 -0.00000 -0.00001 -0.00001 -0.00001 2.11736 A25 2.10852 -0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.03197 -0.00000 -0.00000 -0.00000 -0.00001 2.03196 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94752 -0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 0.00000 -0.00000 0.00001 0.00001 2.10660 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 0.00000 0.00000 0.00001 2.08172 A37 2.01751 0.00000 0.00001 0.00000 0.00001 2.01752 A38 2.06529 -0.00000 -0.00001 -0.00000 -0.00001 2.06528 A39 2.18090 0.00000 -0.00000 0.00000 -0.00000 2.18090 A40 2.15342 -0.00000 -0.00001 -0.00000 -0.00002 2.15340 A41 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 A42 2.12902 -0.00000 -0.00001 -0.00000 -0.00001 2.12901 A43 2.08497 0.00000 0.00001 0.00000 0.00001 2.08498 A44 2.18384 0.00000 0.00000 -0.00000 0.00000 2.18385 A45 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 0.00000 0.00000 -0.00001 -0.00001 2.12843 A47 1.93510 -0.00000 -0.00000 0.00000 0.00000 1.93510 A48 1.94950 -0.00000 -0.00000 0.00000 -0.00000 1.94950 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09788 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10002 -0.00000 0.00000 -0.00001 -0.00001 2.10001 A54 2.25102 -0.00000 -0.00000 0.00001 0.00000 2.25102 A55 1.99650 -0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 0.00000 0.00000 -0.00000 -0.00000 2.07839 A57 2.20828 0.00000 -0.00000 0.00000 0.00000 2.20828 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14167 0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14162 0.00000 0.00000 0.00000 0.00001 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00860 D2 3.13766 -0.00000 -0.00000 -0.00001 -0.00001 3.13765 D3 -0.00906 0.00000 -0.00000 0.00001 0.00001 -0.00905 D4 3.13166 0.00000 0.00000 0.00003 0.00003 3.13168 D5 -0.89809 0.00000 0.00002 -0.00002 0.00000 -0.89809 D6 1.64435 0.00000 0.00002 -0.00002 -0.00000 1.64435 D7 2.86390 0.00000 0.00002 -0.00002 -0.00000 2.86390 D8 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 -0.00001 -0.00001 -3.13135 D12 -0.00131 0.00000 0.00000 0.00000 0.00001 -0.00130 D13 3.13374 0.00000 0.00000 -0.00001 -0.00000 3.13373 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00001 -3.13623 D16 -0.00282 -0.00000 -0.00000 -0.00000 -0.00001 -0.00283 D17 3.13426 0.00000 0.00000 0.00000 0.00000 3.13427 D18 -3.13700 -0.00000 -0.00000 0.00001 0.00001 -3.13699 D19 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D20 -0.82760 -0.00000 -0.00003 0.00003 0.00000 -0.82759 D21 -2.98087 -0.00000 -0.00002 0.00003 0.00000 -2.98087 D22 1.22535 0.00000 -0.00002 0.00003 0.00000 1.22535 D23 2.30591 -0.00000 -0.00003 0.00001 -0.00001 2.30590 D24 0.15264 -0.00000 -0.00003 0.00002 -0.00001 0.15263 D25 -1.92433 0.00000 -0.00003 0.00002 -0.00001 -1.92434 D26 -0.00557 0.00000 0.00000 -0.00000 0.00000 -0.00557 D27 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13536 D28 -0.00171 -0.00000 -0.00000 0.00001 0.00000 -0.00170 D29 -3.13783 -0.00000 -0.00000 -0.00000 -0.00001 -3.13784 D30 1.20781 0.00000 -0.00000 0.00000 -0.00000 1.20781 D31 -1.29198 -0.00000 -0.00000 0.00000 -0.00000 -1.29199 D32 -2.59607 0.00000 0.00000 0.00001 0.00001 -2.59606 D33 -2.96639 0.00000 -0.00000 0.00000 -0.00000 -2.96639 D34 0.81701 -0.00000 -0.00000 -0.00000 -0.00000 0.81700 D35 -0.48708 0.00000 0.00000 0.00000 0.00001 -0.48707 D36 -0.86411 -0.00000 -0.00000 -0.00000 -0.00001 -0.86412 D37 2.91928 -0.00000 -0.00000 -0.00000 -0.00001 2.91927 D38 1.61520 -0.00000 0.00000 0.00000 0.00000 1.61520 D39 -0.03992 -0.00000 -0.00000 0.00000 0.00000 -0.03992 D40 -2.56011 -0.00000 -0.00001 0.00001 0.00000 -2.56011 D41 2.45097 0.00000 -0.00000 0.00001 0.00000 2.45097 D42 -0.06923 0.00000 -0.00001 0.00001 0.00000 -0.06922 D43 0.07406 -0.00000 0.00001 -0.00002 -0.00001 0.07405 D44 2.66947 -0.00000 -0.00000 -0.00001 -0.00001 2.66946 D45 -2.39734 -0.00000 0.00000 -0.00002 -0.00002 -2.39736 D46 0.19807 -0.00000 -0.00001 -0.00001 -0.00002 0.19805 D47 -2.87010 -0.00000 0.00000 0.00002 0.00002 -2.87008 D48 0.28657 -0.00000 0.00000 0.00002 0.00002 0.28659 D49 -0.28109 0.00000 0.00001 0.00001 0.00002 -0.28107 D50 2.87558 0.00000 0.00001 0.00001 0.00002 2.87560 D51 2.29939 0.00000 0.00001 0.00002 0.00003 2.29942 D52 -0.82713 0.00000 0.00001 0.00002 0.00003 -0.82709 D53 0.06217 0.00000 -0.00001 -0.00001 -0.00002 0.06215 D54 3.06655 0.00000 0.00000 -0.00001 -0.00001 3.06653 D55 -2.48423 0.00000 -0.00001 -0.00001 -0.00002 -2.48425 D56 0.52015 0.00000 -0.00000 -0.00001 -0.00001 0.52014 D57 1.22946 -0.00000 -0.00001 -0.00001 -0.00003 1.22943 D58 -2.04935 -0.00000 -0.00000 -0.00001 -0.00002 -2.04937 D59 -0.20648 -0.00000 -0.00001 -0.00001 -0.00002 -0.20649 D60 -2.55850 0.00000 -0.00000 -0.00000 -0.00001 -2.55850 D61 2.32195 -0.00000 -0.00001 0.00000 -0.00001 2.32195 D62 -0.03007 0.00000 -0.00000 0.00001 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21000 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83372 -0.00000 -0.00001 -0.00001 -0.00002 -2.83374 D68 0.50805 -0.00000 -0.00002 -0.00001 -0.00003 0.50802 D69 0.50611 -0.00000 -0.00001 -0.00001 -0.00002 0.50609 D70 -2.43530 -0.00000 -0.00002 -0.00001 -0.00003 -2.43533 D71 -0.27038 0.00000 0.00002 0.00001 0.00003 -0.27035 D72 2.65600 0.00000 0.00002 0.00001 0.00004 2.65603 D73 2.74673 -0.00000 -0.00000 -0.00000 -0.00000 2.74673 D74 -0.25208 -0.00000 -0.00001 -0.00000 -0.00001 -0.25209 D75 -0.11267 -0.00000 -0.00004 0.00010 0.00005 -0.11262 D76 3.01568 -0.00000 -0.00004 0.00009 0.00005 3.01573 D77 1.20688 0.00000 -0.00004 0.00010 0.00006 1.20694 D78 -1.94795 0.00000 -0.00004 0.00009 0.00006 -1.94790 D79 -2.72998 -0.00000 -0.00004 0.00009 0.00005 -2.72992 D80 0.39838 -0.00000 -0.00004 0.00008 0.00005 0.39842 D81 0.00815 0.00000 0.00000 -0.00001 -0.00001 0.00814 D82 -3.13939 0.00000 0.00000 0.00000 0.00001 -3.13939 D83 -3.13247 -0.00000 -0.00000 -0.00003 -0.00003 -3.13250 D84 0.00317 -0.00000 0.00000 -0.00002 -0.00002 0.00315 D85 -3.06008 -0.00000 0.00001 -0.00026 -0.00025 -3.06032 D86 0.08284 -0.00000 0.00001 -0.00026 -0.00025 0.08259 D87 0.08772 0.00000 0.00001 -0.00027 -0.00026 0.08746 D88 -3.05255 -0.00000 0.00001 -0.00027 -0.00026 -3.05282 D89 -3.13544 -0.00000 -0.00000 -0.00002 -0.00002 -3.13546 D90 0.01179 -0.00000 -0.00000 -0.00003 -0.00003 0.01176 D91 0.00484 -0.00000 -0.00000 -0.00002 -0.00002 0.00482 D92 -3.13112 0.00000 0.00000 -0.00003 -0.00003 -3.13115 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00395 0.00000 0.00000 0.00001 0.00001 -0.00393 D95 -0.00376 0.00000 0.00000 0.00001 0.00001 -0.00375 D96 3.13894 -0.00000 -0.00000 0.00001 0.00001 3.13895 D97 -0.00247 0.00000 -0.00000 0.00001 0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00003 0.00002 3.13360 D100 -0.00532 -0.00000 -0.00000 0.00002 0.00002 -0.00530 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13788 -0.00000 -0.00000 0.00001 0.00001 3.13789 D104 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D105 0.00209 0.00000 -0.00000 -0.00001 -0.00001 0.00208 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000786 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.184467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647175 5.300845 7.296962 2 9 0 -1.111865 7.920818 3.843066 3 9 0 3.888495 9.620314 3.883592 4 8 0 3.115357 5.624528 4.903755 5 1 0 3.257242 5.387648 3.965607 6 7 0 5.255960 7.457487 0.950068 7 7 0 4.349254 6.053491 2.457816 8 7 0 4.951141 7.088725 3.081953 9 7 0 2.054300 7.542670 8.479322 10 7 0 -0.391173 9.413578 15.446409 11 6 0 4.555303 6.320574 1.180779 12 6 0 5.483248 7.914989 2.169646 13 6 0 4.939566 7.173759 4.534362 14 6 0 3.539883 6.927038 5.063267 15 6 0 2.419502 8.005352 4.927466 16 6 0 1.063635 7.509091 4.595457 17 6 0 0.117109 8.359771 4.155221 18 6 0 0.345481 9.791115 4.256764 19 6 0 1.633078 10.179831 4.202822 20 6 0 2.658674 9.344404 4.365335 21 6 0 3.075617 7.577824 6.296624 22 6 0 2.296389 6.917778 7.364858 23 6 0 1.009336 5.522475 8.872390 24 6 0 1.323877 6.764975 9.351226 25 6 0 0.953320 7.318347 10.667572 26 6 0 0.295651 6.536138 11.626533 27 6 0 -0.053362 7.070137 12.856577 28 6 0 0.257647 8.404780 13.144124 29 6 0 0.917661 9.195899 12.197680 30 6 0 1.261006 8.651173 10.969367 31 6 0 -0.101782 8.963527 14.419401 32 1 0 4.187137 5.673387 0.397985 33 1 0 6.011088 8.818777 2.437512 34 1 0 0.834619 6.458282 4.722851 35 1 0 -0.486018 10.427026 4.555508 36 1 0 3.702817 8.371882 6.689566 37 1 0 0.445471 4.733691 9.348347 38 1 0 0.056182 5.499139 11.418250 39 1 0 -0.561836 6.461336 13.595507 40 1 0 1.156231 10.228353 12.427181 41 1 0 1.771636 9.254449 10.228416 42 1 0 5.326037 8.148730 4.820198 43 1 0 5.584909 6.391865 4.943658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138673 0.000000 3 F 5.944107 5.281432 0.000000 4 O 2.826264 4.926198 4.195805 0.000000 5 H 3.701051 5.051837 4.280264 0.977940 0.000000 6 N 7.612982 7.009516 3.892729 4.855261 4.168043 7 N 5.593303 5.935457 3.868767 2.772928 1.977188 8 N 5.646149 6.166986 2.860207 2.972026 2.558085 9 N 2.567003 5.626942 5.366713 4.194019 5.144397 10 N 9.353231 11.721148 12.331141 11.738834 12.701491 11 C 6.848704 6.462612 4.317188 4.051972 3.211009 12 C 6.916543 6.804108 2.896373 4.281177 3.816809 13 C 4.688241 6.136433 2.741146 2.421634 2.518709 14 C 3.349066 4.910728 2.960894 1.379203 1.911666 15 C 3.677683 3.695081 2.419858 2.480545 2.911933 16 C 3.537653 2.338464 3.597756 2.802890 3.115949 17 C 4.644207 1.341826 3.985737 4.126906 4.327805 18 C 5.576713 2.406868 3.566704 5.044925 5.287121 19 C 5.777404 3.573133 2.345607 4.841410 5.065491 20 C 5.095874 4.064029 1.349319 3.786283 4.021689 21 C 2.868057 4.865449 3.264239 2.399381 3.203669 22 C 1.743720 5.002531 4.685906 2.898315 3.849603 23 C 1.714040 5.962018 7.068942 4.493974 5.398869 24 C 2.543266 6.132589 6.680213 4.928491 5.885561 25 C 3.989080 7.155547 7.741879 6.384748 7.345202 26 C 4.700825 8.029994 9.076002 7.346940 8.293362 27 C 6.077133 9.115234 10.126999 8.682047 9.635363 28 C 6.764208 9.413791 10.020880 9.154233 10.116612 29 C 6.302434 8.691627 8.839120 8.413436 9.367147 30 C 4.986018 7.546397 7.619130 7.027862 7.980489 31 C 8.197758 10.675504 11.285254 10.585198 11.547804 32 H 7.361119 6.708126 5.274170 4.631745 3.697875 33 H 7.418479 7.315626 2.690541 4.966975 4.657402 34 H 2.936997 2.588791 4.475372 2.435085 2.754773 35 H 6.192238 2.679615 4.498735 6.012917 6.305181 36 H 3.745111 5.611345 3.076775 3.328991 4.064990 37 H 2.444164 6.549138 8.099200 5.260825 6.107996 38 H 4.422171 8.038177 9.404349 7.198119 8.111788 39 H 6.774816 9.876372 11.140281 9.474626 10.415044 40 H 7.130253 9.173659 8.990434 9.035227 9.972207 41 H 4.923403 7.132030 6.698638 6.582851 7.508792 42 H 5.270563 6.515621 2.260380 3.356440 3.554408 43 H 4.715306 6.956708 3.797952 2.586326 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613849 6.142422 0.000000 10 N 15.679934 14.229033 13.668396 7.617148 0.000000 11 C 1.355256 1.320838 2.088350 7.811355 15.412415 12 C 1.322247 2.198672 1.340953 7.190850 14.595446 13 C 3.609400 2.432182 1.454942 4.901384 12.349346 14 C 4.488285 2.864706 2.437908 3.775632 11.377422 15 C 4.915826 3.692272 3.264248 3.600435 10.978669 16 C 5.555818 4.181336 4.192864 4.008360 11.112457 17 C 6.123309 5.109908 5.112272 4.808140 11.351643 18 C 6.363400 5.765089 5.467650 5.079918 11.220221 19 C 5.578247 5.239212 4.671277 5.041874 11.450021 20 C 4.687259 4.162547 3.462739 4.531711 11.493327 21 C 5.775295 4.322290 3.753787 2.410082 9.955260 22 C 7.085187 5.388906 5.041845 1.300434 8.874880 23 C 9.194633 7.251468 7.177752 2.308168 7.766585 24 C 9.301629 7.561628 7.250217 1.377877 6.863509 25 C 10.628356 8.973980 8.577699 2.459861 5.388408 26 C 11.808491 10.036435 9.746219 3.743113 4.831443 27 C 13.042389 11.338026 10.981288 4.881177 3.508997 28 C 13.212702 11.681909 11.180705 5.072630 2.595989 29 C 12.179971 10.794235 10.188505 4.225080 3.509227 30 C 10.852230 9.419752 8.847013 2.838735 4.832687 31 C 14.573829 13.090437 12.553272 6.477041 1.158032 32 H 2.151788 2.100872 3.128988 8.564533 16.168025 33 H 2.153095 3.226284 2.128820 7.334036 14.511173 34 H 5.897504 4.200821 4.476131 4.095680 11.190668 35 H 7.401869 6.848940 6.548154 5.492635 10.938364 36 H 6.015830 4.868318 4.027366 2.570686 9.722561 37 H 10.054400 8.028749 8.069383 3.351701 7.732249 38 H 11.851399 9.951239 9.797002 4.099487 5.634628 39 H 13.955149 12.179216 11.887865 5.847118 3.488653 40 H 12.498384 11.270009 10.563707 4.858499 3.489134 41 H 10.072603 8.790476 8.116129 2.463619 5.650709 42 H 3.932002 3.305296 2.070183 4.945782 12.132712 43 H 4.146386 2.796560 2.086437 5.127423 12.456006 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537103 0.000000 14 C 4.058644 3.622948 1.516484 0.000000 15 C 4.630096 4.123139 2.682685 1.560915 0.000000 16 C 5.026366 5.057894 3.890890 2.586394 1.481513 17 C 5.718671 5.738971 4.980609 3.820033 2.454178 18 C 6.263302 5.854277 5.294642 4.365500 2.817864 19 C 5.706664 4.907863 4.480987 3.867419 2.423207 20 C 4.783529 3.852595 3.153211 2.665951 1.471820 21 C 5.471930 4.789814 2.596756 1.469774 1.577295 22 C 6.610763 6.175818 3.881188 2.616044 2.671864 23 C 8.507158 8.406354 6.082100 4.783920 4.869874 24 C 8.797489 8.378424 6.036762 4.829446 4.723196 25 C 10.196523 9.648366 7.316238 6.184793 5.964100 26 C 11.282947 10.874057 8.501259 7.331734 7.179613 27 C 12.574813 12.065584 9.705635 8.582982 8.358259 28 C 12.881591 12.164948 9.877438 8.846302 8.505682 29 C 11.952910 11.092646 8.887701 7.932442 7.518573 30 C 10.587755 9.787972 7.558032 6.561093 6.185771 31 C 14.280573 13.503648 11.239772 10.244329 9.867716 32 H 1.080353 3.137430 4.463953 4.873954 5.392475 33 H 3.152730 1.080371 2.872459 4.071869 4.445337 34 H 5.138942 5.500054 4.171094 2.766599 2.224218 35 H 7.325754 6.901797 6.326227 5.358695 3.800645 36 H 5.939809 4.879381 2.758614 2.181506 2.210484 37 H 9.279984 9.329180 7.023196 5.722593 5.843351 38 H 11.212612 10.992090 8.604633 7.386534 7.348242 39 H 13.428715 13.007937 10.624374 9.478402 9.295552 40 H 12.381680 11.370654 9.270424 8.414732 7.923593 41 H 9.910407 8.972959 6.840125 5.934839 5.484528 42 H 4.145065 2.665479 1.087028 2.177604 2.912046 43 H 3.901849 3.166289 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758855 2.369187 1.346075 0.000000 20 C 2.442434 2.733716 2.358432 1.332740 0.000000 21 C 2.635671 3.734945 4.063659 3.638044 2.650382 22 C 3.088513 4.138886 4.660726 4.591236 3.875165 23 C 4.716116 5.576558 6.321867 6.624567 6.135227 24 C 4.820661 5.567596 6.005691 6.185702 5.770117 25 C 6.076112 6.647897 6.898008 7.102334 6.836032 26 C 7.139500 7.692725 8.056727 8.377153 8.136046 27 C 8.347842 8.798058 9.028820 9.348890 9.199382 28 C 8.633167 8.990114 8.995266 9.218974 9.149588 29 C 7.788480 8.125339 7.983722 8.086884 8.024887 30 C 6.478428 6.915635 6.869985 6.947040 6.785815 31 C 9.999173 10.284252 10.206084 10.433965 10.433093 32 H 5.544804 6.156185 6.826726 6.427134 5.617155 33 H 5.554215 6.156314 6.029447 4.912816 3.902751 34 H 1.082994 2.110139 3.400628 3.841600 3.432884 35 H 3.304144 2.190327 1.088586 2.162420 3.331265 36 H 3.477784 4.390940 4.382289 3.706264 2.727285 37 H 5.538495 6.342305 7.177169 7.585992 7.140543 38 H 7.183688 7.806313 8.354139 8.744019 8.444089 39 H 9.205478 9.653187 9.956042 10.337667 10.192146 40 H 8.290890 8.543811 8.222178 8.238314 8.248156 41 H 5.939509 6.357799 6.162999 6.097812 5.930485 42 H 4.315984 5.255441 5.274545 4.259633 2.958270 43 H 4.670263 5.864394 6.283178 5.523992 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865867 3.587786 2.539876 1.475228 0.000000 26 C 6.100923 4.723397 3.020292 2.507317 1.401423 27 C 7.285688 5.975243 4.404354 3.778544 2.422140 28 C 7.450709 6.306153 5.207728 4.267538 2.792420 29 C 6.488252 5.517871 4.955805 3.765196 2.422335 30 C 5.126346 4.131484 3.774838 2.485975 1.400777 31 C 8.831509 7.726765 6.621537 5.705483 4.230376 32 H 6.297325 7.325350 9.051891 9.463105 10.891643 33 H 5.004968 6.456897 8.791518 8.601598 9.775796 34 H 2.958412 3.054195 4.257339 4.664257 6.007788 35 H 4.882077 5.286687 6.702699 6.299623 7.006633 36 H 1.085501 2.132716 4.487614 3.914836 4.949162 37 H 4.931508 3.482867 1.080120 2.213079 2.945965 38 H 6.298331 4.843661 2.718538 2.735321 2.162843 39 H 8.231118 6.870136 5.065360 4.654248 3.406313 40 H 6.949322 6.155241 5.899441 4.635147 3.406689 41 H 4.468829 3.733010 4.043209 2.677206 2.147321 42 H 2.751392 4.143586 6.476989 6.201797 7.348603 43 H 3.087647 4.117421 6.093163 6.141845 7.421130 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428147 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915045 13.234397 13.614898 12.740894 11.365895 33 H 11.059601 12.181634 12.161621 11.015721 9.766469 34 H 6.925127 8.204900 8.662540 7.960811 6.633969 35 H 8.108601 8.964577 8.854764 7.866942 6.880649 36 H 6.273148 7.337265 7.316530 6.226992 4.935296 37 H 2.908847 4.244466 5.283947 5.315351 4.317344 38 H 1.084479 2.132796 3.385554 3.875009 3.404176 39 H 2.148891 1.084067 2.156913 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874153 3.393442 2.147254 1.083371 42 H 8.615767 9.730606 9.748943 8.657805 7.388451 43 H 8.523960 9.739838 9.983947 9.070097 7.753050 31 32 33 34 35 31 C 0.000000 32 H 15.027307 0.000000 33 H 13.451907 4.168926 0.000000 34 H 10.058638 5.528101 6.131112 0.000000 35 H 9.979271 7.856237 7.020311 4.186050 0.000000 36 H 8.635704 6.862975 4.858785 3.969432 5.130708 37 H 6.626205 9.746388 9.768504 4.951855 7.500203 38 H 4.586267 11.770361 11.275396 6.808399 8.466125 39 H 2.674212 14.048067 13.162891 8.981877 9.871880 40 H 2.674195 13.214979 11.195983 8.583331 8.043612 41 H 4.599857 10.737599 8.880369 6.245622 6.217220 42 H 11.057568 5.194265 2.568161 4.799992 6.248254 43 H 11.346436 4.809690 3.514583 4.755882 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626542 2.240971 0.000000 39 H 8.338433 4.694442 2.459312 0.000000 40 H 6.546130 6.338431 4.959185 4.301994 0.000000 41 H 4.126966 4.792753 4.296608 4.958212 2.482293 42 H 2.485794 7.482416 8.850197 10.701420 8.920668 43 H 3.242056 6.968834 8.560614 10.613283 9.504470 41 42 43 41 H 0.000000 42 H 6.565456 0.000000 43 H 7.117873 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277868 0.0637788 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4078885259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.000293 -0.000200 0.000134 Rot= 1.000000 0.000004 -0.000001 -0.000011 Ang= 0.00 deg. B after Tr= 0.000205 -0.000143 0.000097 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2114 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1907 11. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000429 -0.000000097 -0.000001003 2 9 0.000000685 0.000001702 0.000000257 3 9 0.000000727 0.000001557 0.000000839 4 8 -0.000000072 0.000001247 -0.000000454 5 1 0.000000409 0.000001053 -0.000001317 6 7 0.000000485 0.000002462 0.000000613 7 7 0.000000335 0.000001819 -0.000000891 8 7 0.000000522 0.000001846 0.000000736 9 7 0.000000036 -0.000000917 -0.000000156 10 7 -0.000000439 -0.000003699 0.000000443 11 6 0.000000422 0.000002447 -0.000000480 12 6 0.000000142 0.000001852 -0.000000533 13 6 0.000000133 0.000000970 -0.000000373 14 6 -0.000000267 0.000000303 0.000000175 15 6 0.000000592 0.000001005 -0.000000335 16 6 0.000000174 0.000000996 -0.000000242 17 6 -0.000000451 0.000001102 -0.000000165 18 6 0.000000505 0.000000743 0.000000905 19 6 0.000000199 0.000001997 0.000001230 20 6 -0.000000532 0.000000582 0.000001272 21 6 0.000000222 0.000000396 0.000000162 22 6 0.000000017 0.000000029 -0.000000097 23 6 -0.000000137 -0.000000920 -0.000001087 24 6 -0.000000187 -0.000001100 -0.000000276 25 6 -0.000000270 -0.000001770 -0.000000181 26 6 -0.000000342 -0.000001899 -0.000000534 27 6 -0.000000355 -0.000002476 -0.000000533 28 6 -0.000000369 -0.000002586 0.000000364 29 6 -0.000000281 -0.000002565 0.000000417 30 6 -0.000000261 -0.000001581 0.000000524 31 6 -0.000000631 -0.000003285 0.000000712 32 1 0.000000351 0.000002834 -0.000000759 33 1 0.000000311 0.000001908 0.000000819 34 1 0.000000105 0.000000938 -0.000000543 35 1 0.000000169 0.000001082 0.000000936 36 1 -0.000000128 0.000000176 0.000000567 37 1 -0.000000288 -0.000000983 -0.000001265 38 1 -0.000000338 -0.000001953 -0.000001131 39 1 -0.000000501 -0.000002827 -0.000000612 40 1 -0.000000333 -0.000002359 0.000001158 41 1 -0.000000155 -0.000001488 0.000000599 42 1 0.000000255 0.000000813 0.000000537 43 1 -0.000000028 0.000000645 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 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 0.000000591 RMS 0.000000150 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 32 68 69 DE= -1.72D-10 DEPred=-1.18D-10 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00226 0.00269 0.00374 0.00839 Eigenvalues --- 0.01234 0.01452 0.01554 0.01635 0.01808 Eigenvalues --- 0.01811 0.01889 0.01969 0.02001 0.02078 Eigenvalues --- 0.02099 0.02143 0.02150 0.02178 0.02196 Eigenvalues --- 0.02198 0.02205 0.02217 0.02245 0.02381 Eigenvalues --- 0.02451 0.02489 0.02546 0.02577 0.02757 Eigenvalues --- 0.03202 0.03304 0.04209 0.05171 0.05735 Eigenvalues --- 0.05962 0.05980 0.06670 0.06713 0.07390 Eigenvalues --- 0.07624 0.08542 0.09191 0.10103 0.12324 Eigenvalues --- 0.12980 0.14293 0.15689 0.15899 0.15965 Eigenvalues --- 0.15998 0.16003 0.16006 0.16049 0.16125 Eigenvalues --- 0.16375 0.16829 0.18091 0.19567 0.21019 Eigenvalues --- 0.21937 0.22169 0.22866 0.22880 0.23814 Eigenvalues --- 0.23951 0.24223 0.24559 0.24651 0.24890 Eigenvalues --- 0.25079 0.26055 0.26991 0.27998 0.28621 Eigenvalues --- 0.28824 0.30034 0.30601 0.32139 0.33036 Eigenvalues --- 0.33330 0.33863 0.34346 0.34666 0.34985 Eigenvalues --- 0.35021 0.35278 0.35287 0.35344 0.35428 Eigenvalues --- 0.35458 0.35559 0.35582 0.35696 0.35937 Eigenvalues --- 0.36137 0.36346 0.38397 0.40065 0.41956 Eigenvalues --- 0.42519 0.43612 0.45779 0.45811 0.46536 Eigenvalues --- 0.46598 0.47032 0.48008 0.49291 0.50067 Eigenvalues --- 0.51041 0.51478 0.52113 0.52401 0.53510 Eigenvalues --- 0.54978 0.55330 0.57113 0.58794 0.61929 Eigenvalues --- 0.64835 0.68514 1.29938 Eigenvalue 1 is 9.58D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.49898 0.49580 0.47535 0.47216 -0.07599 D76 D77 D78 D79 D80 1 -0.07552 -0.06702 -0.06655 -0.06523 -0.06476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.78037053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.07480. Iteration 1 RMS(Cart)= 0.00021889 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53403 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 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 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27352 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88818 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 -0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 -0.00000 0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A30 2.10660 -0.00000 -0.00000 -0.00001 -0.00001 2.10660 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01752 0.00000 -0.00000 0.00001 0.00001 2.01753 A38 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15340 -0.00000 0.00000 -0.00001 -0.00001 2.15339 A41 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08498 0.00000 -0.00000 0.00001 0.00001 2.08499 A44 2.18385 0.00000 -0.00000 0.00000 0.00000 2.18385 A45 2.03214 0.00000 -0.00000 -0.00000 -0.00000 2.03214 A46 2.12843 0.00000 0.00000 0.00001 0.00001 2.12845 A47 1.93510 0.00000 -0.00000 -0.00000 -0.00000 1.93509 A48 1.94950 -0.00000 0.00000 -0.00001 -0.00001 1.94949 A49 1.99286 -0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A54 2.25102 -0.00000 -0.00000 -0.00001 -0.00001 2.25102 A55 1.99650 -0.00000 0.00000 0.00000 0.00000 1.99650 A56 2.07839 -0.00000 0.00000 0.00000 0.00000 2.07839 A57 2.20828 0.00000 -0.00000 -0.00001 -0.00001 2.20827 A58 2.11658 0.00000 -0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07531 0.00000 0.00000 0.00001 0.00001 2.07532 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13765 -0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00905 0.00000 -0.00000 -0.00001 -0.00001 -0.00906 D4 3.13168 0.00000 -0.00000 -0.00004 -0.00004 3.13165 D5 -0.89809 0.00000 -0.00000 0.00003 0.00003 -0.89806 D6 1.64435 0.00000 0.00000 0.00003 0.00003 1.64438 D7 2.86390 0.00000 0.00000 0.00003 0.00003 2.86393 D8 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00551 0.00000 -0.00000 0.00000 0.00000 0.00551 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 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 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D18 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D19 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D20 -0.82759 -0.00000 -0.00000 -0.00003 -0.00003 -0.82763 D21 -2.98087 -0.00000 -0.00000 -0.00003 -0.00003 -2.98090 D22 1.22535 -0.00000 -0.00000 -0.00003 -0.00003 1.22532 D23 2.30590 0.00000 0.00000 -0.00003 -0.00003 2.30587 D24 0.15263 -0.00000 0.00000 -0.00004 -0.00003 0.15259 D25 -1.92434 -0.00000 0.00000 -0.00003 -0.00003 -1.92437 D26 -0.00557 0.00000 -0.00000 0.00001 0.00001 -0.00556 D27 -3.13536 0.00000 -0.00000 0.00001 0.00001 -3.13536 D28 -0.00170 -0.00000 -0.00000 -0.00001 -0.00001 -0.00172 D29 -3.13784 -0.00000 0.00000 0.00000 0.00000 -3.13783 D30 1.20781 -0.00000 0.00000 -0.00000 -0.00000 1.20781 D31 -1.29199 -0.00000 0.00000 0.00000 0.00000 -1.29198 D32 -2.59606 -0.00000 -0.00000 0.00000 0.00000 -2.59606 D33 -2.96639 0.00000 0.00000 0.00000 0.00000 -2.96639 D34 0.81700 0.00000 0.00000 0.00000 0.00000 0.81701 D35 -0.48707 0.00000 -0.00000 0.00001 0.00000 -0.48707 D36 -0.86412 -0.00000 0.00000 0.00000 0.00000 -0.86412 D37 2.91927 -0.00000 0.00000 0.00000 0.00000 2.91928 D38 1.61520 -0.00000 -0.00000 0.00000 0.00000 1.61520 D39 -0.03992 0.00000 -0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56011 -0.00000 -0.00000 -0.00001 -0.00001 -2.56012 D41 2.45097 -0.00000 -0.00000 -0.00001 -0.00001 2.45096 D42 -0.06922 -0.00000 -0.00000 -0.00001 -0.00001 -0.06924 D43 0.07405 0.00000 0.00000 0.00002 0.00002 0.07407 D44 2.66946 -0.00000 0.00000 0.00001 0.00001 2.66947 D45 -2.39736 0.00000 0.00000 0.00001 0.00002 -2.39734 D46 0.19805 0.00000 0.00000 -0.00000 0.00000 0.19805 D47 -2.87008 -0.00000 -0.00000 0.00001 0.00001 -2.87007 D48 0.28659 -0.00000 -0.00000 0.00000 0.00000 0.28660 D49 -0.28107 0.00000 -0.00000 0.00001 0.00001 -0.28106 D50 2.87560 0.00000 -0.00000 0.00001 0.00000 2.87561 D51 2.29942 -0.00000 -0.00000 0.00001 0.00001 2.29942 D52 -0.82709 -0.00000 -0.00000 0.00001 0.00000 -0.82709 D53 0.06215 -0.00000 0.00000 -0.00002 -0.00002 0.06213 D54 3.06653 -0.00000 0.00000 -0.00001 -0.00001 3.06653 D55 -2.48425 -0.00000 0.00000 -0.00002 -0.00002 -2.48426 D56 0.52014 -0.00000 0.00000 -0.00001 -0.00000 0.52014 D57 1.22943 0.00000 0.00000 -0.00002 -0.00002 1.22941 D58 -2.04937 0.00000 0.00000 -0.00001 -0.00001 -2.04938 D59 -0.20649 -0.00000 0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55850 -0.00000 0.00000 -0.00001 -0.00001 -2.55851 D61 2.32195 -0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00001 -0.00001 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00001 0.00001 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83374 -0.00000 0.00000 -0.00001 -0.00001 -2.83375 D68 0.50802 -0.00000 0.00000 -0.00002 -0.00002 0.50800 D69 0.50609 0.00000 0.00000 -0.00001 -0.00001 0.50609 D70 -2.43533 -0.00000 0.00000 -0.00002 -0.00001 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00001 0.00001 -0.27034 D72 2.65603 0.00000 -0.00000 0.00002 0.00002 2.65605 D73 2.74673 0.00000 0.00000 0.00001 0.00001 2.74673 D74 -0.25209 -0.00000 0.00000 -0.00001 -0.00000 -0.25210 D75 -0.11262 -0.00000 -0.00000 -0.00011 -0.00011 -0.11273 D76 3.01573 -0.00000 -0.00000 -0.00011 -0.00011 3.01562 D77 1.20694 -0.00000 -0.00000 -0.00010 -0.00010 1.20684 D78 -1.94790 -0.00000 -0.00000 -0.00010 -0.00010 -1.94800 D79 -2.72992 -0.00000 -0.00000 -0.00010 -0.00010 -2.73003 D80 0.39842 -0.00000 -0.00000 -0.00010 -0.00010 0.39832 D81 0.00814 -0.00000 0.00000 0.00001 0.00001 0.00816 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13250 0.00000 0.00000 0.00005 0.00005 -3.13245 D84 0.00315 0.00000 0.00000 0.00003 0.00003 0.00318 D85 -3.06032 0.00000 0.00002 0.00037 0.00039 -3.05993 D86 0.08259 0.00000 0.00002 0.00037 0.00039 0.08298 D87 0.08746 0.00000 0.00002 0.00039 0.00041 0.08787 D88 -3.05282 0.00000 0.00002 0.00039 0.00041 -3.05241 D89 -3.13546 0.00000 0.00000 0.00002 0.00002 -3.13543 D90 0.01176 0.00000 0.00000 0.00005 0.00005 0.01181 D91 0.00482 -0.00000 0.00000 0.00002 0.00002 0.00485 D92 -3.13115 -0.00000 0.00000 0.00005 0.00005 -3.13110 D93 3.13655 -0.00000 -0.00000 -0.00002 -0.00002 3.13653 D94 -0.00393 -0.00000 -0.00000 -0.00001 -0.00001 -0.00395 D95 -0.00375 0.00000 -0.00000 -0.00002 -0.00002 -0.00377 D96 3.13895 0.00000 -0.00000 -0.00001 -0.00001 3.13893 D97 -0.00246 -0.00000 -0.00000 -0.00001 -0.00001 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13360 -0.00000 -0.00000 -0.00004 -0.00004 3.13356 D100 -0.00530 -0.00000 -0.00000 -0.00002 -0.00003 -0.00533 D101 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13789 0.00000 -0.00000 -0.00002 -0.00002 3.13787 D104 -0.00214 -0.00000 -0.00000 -0.00001 -0.00001 -0.00215 D105 0.00208 -0.00000 0.00000 0.00001 0.00001 0.00209 D106 -3.14067 -0.00000 0.00000 0.00001 0.00001 -3.14066 D107 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001256 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.253276D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646880 5.300947 7.296865 2 9 0 -1.111830 7.920954 3.842855 3 9 0 3.888580 9.620308 3.883654 4 8 0 3.115262 5.624533 4.903748 5 1 0 3.257197 5.387638 3.965610 6 7 0 5.256060 7.457428 0.950138 7 7 0 4.349301 6.053435 2.457857 8 7 0 4.951166 7.088669 3.082013 9 7 0 2.054261 7.542672 8.479328 10 7 0 -0.391003 9.413485 15.446518 11 6 0 4.555396 6.320515 1.180826 12 6 0 5.483304 7.914933 2.169722 13 6 0 4.939538 7.173704 4.534421 14 6 0 3.539827 6.927028 5.063274 15 6 0 2.419485 8.005380 4.927428 16 6 0 1.063620 7.509160 4.595353 17 6 0 0.117143 8.359870 4.155070 18 6 0 0.345551 9.791205 4.256623 19 6 0 1.633162 10.179892 4.202756 20 6 0 2.658722 9.344428 4.365319 21 6 0 3.075535 7.577830 6.296612 22 6 0 2.296263 6.917809 7.364828 23 6 0 1.009095 5.522565 8.872317 24 6 0 1.323783 6.765005 9.351210 25 6 0 0.953305 7.318346 10.667590 26 6 0 0.295992 6.536015 11.626695 27 6 0 -0.052976 7.069990 12.856762 28 6 0 0.257731 8.404729 13.144190 29 6 0 0.917405 9.195966 12.197607 30 6 0 1.260704 8.651263 10.969271 31 6 0 -0.101650 8.963452 14.419492 32 1 0 4.187258 5.673327 0.398020 33 1 0 6.011133 8.818722 2.437606 34 1 0 0.834565 6.458358 4.722731 35 1 0 -0.485949 10.427140 4.555312 36 1 0 3.702746 8.371870 6.689575 37 1 0 0.445125 4.733835 9.348240 38 1 0 0.056796 5.498932 11.418512 39 1 0 -0.561171 6.461095 13.595805 40 1 0 1.155747 10.228492 12.427020 41 1 0 1.771071 9.254630 10.228212 42 1 0 5.326030 8.148661 4.820274 43 1 0 5.584840 6.391787 4.943739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138590 0.000000 3 F 5.944082 5.281436 0.000000 4 O 2.826281 4.926190 4.195811 0.000000 5 H 3.701067 5.051847 4.280287 0.977940 0.000000 6 N 7.612985 7.009472 3.892758 4.855260 4.168040 7 N 5.593328 5.935470 3.868817 2.772939 1.977194 8 N 5.646170 6.166968 2.860229 2.972028 2.558082 9 N 2.567004 5.627087 5.366705 4.194014 5.144403 10 N 9.353223 11.721444 12.331158 11.738827 12.701499 11 C 6.848716 6.462604 4.317239 4.051977 3.211012 12 C 6.916550 6.804057 2.896378 4.281173 3.816803 13 C 4.688274 6.136424 2.741146 2.421634 2.518700 14 C 3.349077 4.910726 2.960894 1.379201 1.911666 15 C 3.677650 3.695079 2.419855 2.480544 2.911946 16 C 3.537593 2.338463 3.597758 2.802884 3.115961 17 C 4.644135 1.341826 3.985739 4.126900 4.327817 18 C 5.576643 2.406866 3.566703 5.044921 5.287133 19 C 5.777353 3.573138 2.345607 4.841415 5.065514 20 C 5.095834 4.064026 1.349319 3.786284 4.021707 21 C 2.868058 4.865458 3.264219 2.399379 3.203672 22 C 1.743720 5.002568 4.685889 2.898316 3.849610 23 C 1.714040 5.962054 7.068925 4.493983 5.398884 24 C 2.543264 6.132732 6.680203 4.928489 5.885569 25 C 3.989077 7.155762 7.741877 6.384743 7.345209 26 C 4.700820 8.030453 9.076026 7.346911 8.293354 27 C 6.077128 9.115692 10.127027 8.682023 9.635359 28 C 6.764200 9.414062 10.020890 9.154226 10.116618 29 C 6.302427 8.691682 8.839105 8.413447 9.367165 30 C 4.986012 7.546394 7.619104 7.027877 7.980507 31 C 8.197750 10.675791 11.285268 10.585192 11.547811 32 H 7.361131 6.708133 5.274231 4.631753 3.697882 33 H 7.418480 7.315553 2.690506 4.966968 4.657392 34 H 2.936941 2.588788 4.475376 2.435079 2.754781 35 H 6.192167 2.679606 4.498735 6.012916 6.305195 36 H 3.745124 5.611352 3.076739 3.328990 4.064989 37 H 2.444170 6.549130 8.099179 5.260845 6.108020 38 H 4.422164 8.038809 9.404382 7.198065 8.111763 39 H 6.774812 9.876966 11.140323 9.474590 10.415032 40 H 7.130245 9.173577 8.990405 9.035251 9.972232 41 H 4.923396 7.131801 6.698581 6.582885 7.508820 42 H 5.270590 6.515615 2.260368 3.356439 3.554401 43 H 4.715364 6.956701 3.797950 2.586328 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613861 6.142409 0.000000 10 N 15.679941 14.229046 13.668377 7.617151 0.000000 11 C 1.355256 1.320838 2.088350 7.811368 15.412440 12 C 1.322247 2.198672 1.340953 7.190830 14.595426 13 C 3.609401 2.432180 1.454941 4.901352 12.349298 14 C 4.488281 2.864718 2.437908 3.775626 11.377419 15 C 4.915816 3.692298 3.264249 3.600484 10.978746 16 C 5.555793 4.181355 4.192854 4.008460 11.112613 17 C 6.123273 5.109926 5.112258 4.808269 11.351878 18 C 6.363369 5.765111 5.467641 5.080042 11.220470 19 C 5.578237 5.239250 4.671281 5.041956 11.450189 20 C 4.687259 4.162584 3.462747 4.531751 11.493414 21 C 5.775290 4.322303 3.753787 2.410080 9.955265 22 C 7.085185 5.388922 5.041845 1.300435 8.874881 23 C 9.194637 7.251490 7.177759 2.308169 7.766573 24 C 9.301628 7.561641 7.250207 1.377876 6.863506 25 C 10.628355 8.973991 8.577682 2.459861 5.388406 26 C 11.808478 10.036423 9.746161 3.743098 4.831444 27 C 13.042380 11.338019 10.981234 4.881168 3.508998 28 C 13.212705 11.681920 11.180686 5.072632 2.595990 29 C 12.179985 10.794265 10.188522 4.225094 3.509226 30 C 10.852242 9.419783 8.847036 2.838753 4.832687 31 C 14.573835 13.090450 12.553254 6.477045 1.158032 32 H 2.151787 2.100873 3.128988 8.564559 16.168072 33 H 2.153095 3.226284 2.128820 7.334000 14.511130 34 H 5.897476 4.200832 4.476120 4.095780 11.190818 35 H 7.401834 6.848961 6.548146 5.492788 10.938688 36 H 6.015823 4.868327 4.027363 2.570659 9.722541 37 H 10.054411 8.028780 8.069402 3.351700 7.732221 38 H 11.851368 9.951202 9.796904 4.099456 5.634633 39 H 13.955134 12.179196 11.887789 5.847104 3.488654 40 H 12.498408 11.270054 10.563751 4.858521 3.489132 41 H 10.072624 8.790526 8.116190 2.463654 5.650710 42 H 3.932004 3.305297 2.070183 4.945743 12.132655 43 H 4.146389 2.796542 2.086435 5.127369 12.455911 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058650 3.622940 1.516484 0.000000 15 C 4.630109 4.123118 2.682686 1.560918 0.000000 16 C 5.026367 5.057859 3.890885 2.586393 1.481512 17 C 5.718670 5.738925 4.980602 3.820032 2.454176 18 C 6.263307 5.854234 5.294639 4.365501 2.817863 19 C 5.706689 4.907836 4.480992 3.867427 2.423212 20 C 4.783557 3.852579 3.153214 2.665954 1.471819 21 C 5.471937 4.789803 2.596756 1.469774 1.577297 22 C 6.610773 6.175808 3.881184 2.616045 2.671875 23 C 8.507174 8.406352 6.082104 4.783925 4.869879 24 C 8.797504 8.378408 6.036736 4.829441 4.723234 25 C 10.196539 9.648345 7.316197 6.184787 5.964157 26 C 11.282957 10.874003 8.501147 7.331702 7.179724 27 C 12.574827 12.065535 9.705530 8.582956 8.358371 28 C 12.881612 12.164927 9.877391 8.846296 8.505753 29 C 11.952935 11.092653 8.887718 7.932458 7.518594 30 C 10.587777 9.787982 7.558061 6.561112 6.185774 31 C 14.280597 13.503627 11.239724 10.244325 9.867791 32 H 1.080353 3.137429 4.463952 4.873964 5.392497 33 H 3.152730 1.080371 2.872462 4.071854 4.445298 34 H 5.138936 5.500021 4.171089 2.766598 2.224219 35 H 7.325755 6.901754 6.326231 5.358702 3.800650 36 H 5.939813 4.879369 2.758613 2.181505 2.210482 37 H 9.280006 9.329187 7.023216 5.722605 5.843345 38 H 11.212609 10.992004 8.604460 7.386475 7.348384 39 H 13.428727 13.007870 10.624231 9.478363 9.295692 40 H 12.381711 11.370684 9.270487 8.414765 7.923581 41 H 9.910433 8.972999 6.840226 5.934881 5.484467 42 H 4.145067 2.665481 1.087028 2.177603 2.912046 43 H 3.901839 3.166299 1.093320 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332742 0.000000 21 C 2.635678 3.734953 4.063668 3.638049 2.650376 22 C 3.088542 4.138919 4.660753 4.591252 3.875166 23 C 4.716138 5.576585 6.321884 6.624573 6.135221 24 C 4.820750 5.567715 6.005801 6.185770 5.770147 25 C 6.076236 6.648072 6.898181 7.102446 6.836087 26 C 7.139750 7.693089 8.057089 8.377394 8.136170 27 C 8.348086 8.798420 9.029188 9.349138 9.199510 28 C 8.633314 8.990332 8.995492 9.219125 9.149665 29 C 7.788515 8.125386 7.983768 8.086907 8.024897 30 C 6.478431 6.915633 6.869979 6.947025 6.785802 31 C 9.999326 10.284481 10.206325 10.434127 10.433177 32 H 5.544818 6.156198 6.826746 6.427173 5.617194 33 H 5.554162 6.156245 6.029375 4.912756 3.902705 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304146 2.190324 1.088587 2.162420 3.331264 36 H 3.477789 4.390946 4.382296 3.706263 2.727273 37 H 5.538492 6.342296 7.177150 7.585973 7.140524 38 H 7.184024 7.806805 8.354618 8.744338 8.444252 39 H 9.205787 9.653649 9.956511 10.337985 10.192311 40 H 8.290854 8.543747 8.222106 8.238253 8.248123 41 H 5.939381 6.357604 6.162783 6.097643 5.930388 42 H 4.315981 5.255437 5.274545 4.259636 2.958272 43 H 4.670259 5.864389 6.283178 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539872 1.475227 0.000000 26 C 6.100903 4.723384 3.020296 2.507313 1.401422 27 C 7.285674 5.975234 4.404353 3.778541 2.422139 28 C 7.450711 6.306153 5.207716 4.267535 2.792417 29 C 6.488269 5.517881 4.955788 3.765194 2.422333 30 C 5.126364 4.131495 3.774821 2.485974 1.400776 31 C 8.831513 7.726767 6.621526 5.705480 4.230374 32 H 6.297337 7.325368 9.051915 9.463132 10.891676 33 H 5.004946 6.456877 8.791505 8.601566 9.775756 34 H 2.958423 3.054232 4.257375 4.664353 6.007914 35 H 4.882096 5.286728 6.702727 6.299762 7.006854 36 H 1.085501 2.132711 4.487612 3.914816 4.949136 37 H 4.931511 3.482869 1.080120 2.213076 2.945952 38 H 6.298290 4.843632 2.718554 2.735312 2.162841 39 H 8.231096 6.870123 5.065364 4.654245 3.406312 40 H 6.949352 6.155257 5.899421 4.635146 3.406688 41 H 4.468866 3.733032 4.043188 2.677205 2.147322 42 H 2.751391 4.143578 6.476987 6.201763 7.348554 43 H 3.087649 4.117415 6.093169 6.141799 7.421058 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721598 2.455543 1.437957 2.455464 3.722566 32 H 11.915088 13.234444 13.614940 12.740926 11.365921 33 H 11.059518 12.181556 12.161578 11.015717 9.766470 34 H 6.925374 8.205138 8.662683 7.960850 6.633980 35 H 8.109053 8.965043 8.855057 7.867011 6.880654 36 H 6.273076 7.337202 7.316506 6.227012 4.935324 37 H 2.908857 4.244462 5.283921 5.315314 4.317309 38 H 1.084479 2.132801 3.385557 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147256 1.083372 42 H 8.615641 9.730487 9.748887 8.657821 7.388480 43 H 8.523767 9.739654 9.983857 9.070114 7.753090 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451865 4.168925 0.000000 34 H 10.058786 5.528105 6.131066 0.000000 35 H 9.979585 7.856251 7.020240 4.186051 0.000000 36 H 8.635683 6.862984 4.858762 3.969441 5.130729 37 H 6.626177 9.746417 9.768501 4.951866 7.500186 38 H 4.586272 11.770402 11.275274 6.808738 8.466719 39 H 2.674212 14.048120 13.162789 8.982179 9.872471 40 H 2.674194 13.215008 11.196009 8.583306 8.043532 41 H 4.599858 10.737614 8.880410 6.245518 6.216970 42 H 11.057512 5.194267 2.568163 4.799989 6.248262 43 H 11.346343 4.809676 3.514605 4.755879 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626429 2.241026 0.000000 39 H 8.338349 4.694451 2.459318 0.000000 40 H 6.546184 6.338385 4.959185 4.301993 0.000000 41 H 4.127055 4.792711 4.296606 4.958213 2.482295 42 H 2.485791 7.482429 8.850007 10.701260 8.920736 43 H 3.242059 6.968866 8.560323 10.613034 9.504560 41 42 43 41 H 0.000000 42 H 6.565568 0.000000 43 H 7.118030 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045505312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000389 0.000266 -0.000179 Rot= 1.000000 -0.000005 0.000001 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1762 1266. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000115 -0.000000119 -0.000001003 2 9 0.000000584 0.000001665 -0.000000022 3 9 0.000000502 0.000001441 0.000000929 4 8 0.000000006 0.000000349 -0.000001073 5 1 0.000000049 0.000001240 -0.000000880 6 7 0.000000313 0.000002473 0.000000786 7 7 0.000000132 0.000001631 -0.000000675 8 7 0.000000258 0.000001857 0.000000323 9 7 -0.000000119 -0.000000660 -0.000000145 10 7 -0.000000518 -0.000003557 0.000000821 11 6 0.000000333 0.000002257 -0.000000763 12 6 0.000000524 0.000002396 -0.000000072 13 6 0.000000595 0.000000841 -0.000000067 14 6 -0.000000049 0.000001794 0.000000044 15 6 -0.000000082 0.000000233 -0.000000054 16 6 0.000000420 0.000001153 -0.000000092 17 6 -0.000000382 0.000000955 0.000000015 18 6 0.000000338 0.000001389 0.000000992 19 6 0.000000368 0.000000984 0.000001029 20 6 -0.000000082 0.000001327 0.000000947 21 6 0.000000337 0.000000290 0.000000186 22 6 -0.000000044 -0.000000063 -0.000000371 23 6 -0.000000214 -0.000000983 -0.000001012 24 6 -0.000000240 -0.000001151 -0.000000319 25 6 -0.000000260 -0.000001813 -0.000000352 26 6 -0.000000437 -0.000002062 -0.000000259 27 6 -0.000000382 -0.000002836 -0.000000546 28 6 -0.000000385 -0.000002275 0.000000567 29 6 -0.000000259 -0.000002472 0.000000432 30 6 -0.000000257 -0.000001256 0.000000620 31 6 -0.000000409 -0.000003624 -0.000000137 32 1 0.000000316 0.000002750 -0.000000638 33 1 0.000000351 0.000001783 0.000000831 34 1 0.000000117 0.000001027 -0.000000517 35 1 0.000000166 0.000001076 0.000001093 36 1 0.000000026 0.000000049 0.000000429 37 1 -0.000000230 -0.000000916 -0.000001279 38 1 -0.000000426 -0.000001914 -0.000001066 39 1 -0.000000508 -0.000002862 -0.000000713 40 1 -0.000000257 -0.000002394 0.000001102 41 1 -0.000000197 -0.000001529 0.000000779 42 1 0.000000234 0.000000734 0.000000481 43 1 -0.000000119 0.000000792 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 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 0.000000579 RMS 0.000000120 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 68 70 DE= 6.82D-11 DEPred=-1.25D-10 R=-5.44D-01 Trust test=-5.44D-01 RLast= 8.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00159 0.00291 0.00374 0.00863 Eigenvalues --- 0.01217 0.01425 0.01550 0.01633 0.01778 Eigenvalues --- 0.01809 0.01892 0.01961 0.02010 0.02074 Eigenvalues --- 0.02098 0.02146 0.02152 0.02176 0.02188 Eigenvalues --- 0.02195 0.02205 0.02216 0.02247 0.02369 Eigenvalues --- 0.02460 0.02504 0.02565 0.02576 0.02767 Eigenvalues --- 0.03148 0.03336 0.04191 0.05134 0.05748 Eigenvalues --- 0.05939 0.05989 0.06707 0.06791 0.07389 Eigenvalues --- 0.07927 0.08439 0.09202 0.09962 0.12417 Eigenvalues --- 0.12997 0.14362 0.15679 0.15866 0.15951 Eigenvalues --- 0.15997 0.16003 0.16007 0.16035 0.16157 Eigenvalues --- 0.16393 0.16882 0.18042 0.19438 0.21160 Eigenvalues --- 0.22003 0.22390 0.22652 0.22885 0.23812 Eigenvalues --- 0.24000 0.24237 0.24624 0.24716 0.25061 Eigenvalues --- 0.25154 0.26030 0.27143 0.28049 0.28531 Eigenvalues --- 0.29530 0.30217 0.30831 0.32151 0.33011 Eigenvalues --- 0.33194 0.33722 0.34353 0.34753 0.34986 Eigenvalues --- 0.35028 0.35270 0.35322 0.35396 0.35429 Eigenvalues --- 0.35456 0.35556 0.35612 0.35692 0.35947 Eigenvalues --- 0.36141 0.36467 0.38350 0.40020 0.41900 Eigenvalues --- 0.42526 0.43831 0.45816 0.45927 0.46523 Eigenvalues --- 0.46555 0.47671 0.48149 0.49286 0.49837 Eigenvalues --- 0.50725 0.51604 0.52176 0.52464 0.53850 Eigenvalues --- 0.55163 0.55807 0.57039 0.58909 0.61775 Eigenvalues --- 0.64906 0.68299 1.29697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.05951423D-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: 0.43482 0.56518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012987 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 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 -0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 -0.00000 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2.11658 A59 2.08746 0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 0.00000 -0.00000 0.00861 D2 3.13765 -0.00000 -0.00000 0.00000 -0.00000 3.13765 D3 -0.00906 -0.00000 0.00000 -0.00000 0.00000 -0.00906 D4 3.13165 0.00000 0.00002 0.00000 0.00002 3.13167 D5 -0.89806 -0.00000 -0.00002 0.00002 0.00000 -0.89805 D6 1.64438 0.00000 -0.00002 0.00002 0.00000 1.64438 D7 2.86393 -0.00000 -0.00002 0.00002 0.00001 2.86393 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00551 -0.00000 -0.00000 0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00000 -0.00000 -3.13134 D12 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 -0.00000 0.00000 0.00000 3.13374 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 -0.00283 0.00000 0.00000 -0.00000 0.00000 -0.00283 D17 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D18 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D19 0.00010 0.00000 0.00000 -0.00001 -0.00000 0.00010 D20 -0.82763 0.00000 0.00002 -0.00003 -0.00001 -0.82764 D21 -2.98090 -0.00000 0.00002 -0.00003 -0.00001 -2.98091 D22 1.22532 -0.00000 0.00002 -0.00003 -0.00001 1.22531 D23 2.30587 0.00000 0.00002 -0.00002 -0.00000 2.30586 D24 0.15259 -0.00000 0.00002 -0.00002 -0.00000 0.15259 D25 -1.92437 -0.00000 0.00002 -0.00002 -0.00001 -1.92438 D26 -0.00556 0.00000 -0.00000 -0.00000 -0.00000 -0.00557 D27 -3.13536 0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D28 -0.00172 -0.00000 0.00001 -0.00000 0.00001 -0.00171 D29 -3.13783 -0.00000 -0.00000 -0.00000 -0.00000 -3.13784 D30 1.20781 -0.00000 0.00000 -0.00000 -0.00000 1.20780 D31 -1.29198 0.00000 -0.00000 -0.00000 -0.00000 -1.29199 D32 -2.59606 -0.00000 -0.00000 -0.00000 -0.00001 -2.59606 D33 -2.96639 -0.00000 -0.00000 -0.00000 -0.00000 -2.96639 D34 0.81701 0.00000 -0.00000 0.00000 -0.00000 0.81701 D35 -0.48707 -0.00000 -0.00000 -0.00000 -0.00000 -0.48707 D36 -0.86412 0.00000 -0.00000 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0.00001 0.00001 3.06654 D55 -2.48426 -0.00000 0.00001 -0.00000 0.00001 -2.48426 D56 0.52014 -0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00001 0.00000 0.00001 1.22942 D58 -2.04938 0.00000 0.00001 0.00001 0.00001 -2.04936 D59 -0.20650 -0.00000 0.00000 0.00000 0.00001 -0.20650 D60 -2.55851 -0.00000 0.00001 -0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00001 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00001 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00001 -0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00001 -0.00001 0.00000 0.50801 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00001 -0.00000 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00001 -0.00000 -0.00001 -0.27035 D72 2.65605 -0.00000 -0.00001 0.00000 -0.00001 2.65605 D73 2.74673 0.00000 -0.00000 0.00000 0.00000 2.74673 D74 -0.25210 0.00000 0.00000 -0.00000 0.00000 -0.25209 D75 -0.11273 0.00000 0.00006 -0.00003 0.00003 -0.11270 D76 3.01562 0.00000 0.00006 -0.00003 0.00003 3.01565 D77 1.20684 -0.00000 0.00006 -0.00003 0.00002 1.20686 D78 -1.94800 -0.00000 0.00006 -0.00003 0.00002 -1.94797 D79 -2.73003 -0.00000 0.00006 -0.00003 0.00003 -2.73000 D80 0.39832 -0.00000 0.00006 -0.00003 0.00002 0.39835 D81 0.00816 0.00000 -0.00001 0.00000 -0.00001 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13245 -0.00000 -0.00003 -0.00000 -0.00003 -3.13248 D84 0.00318 -0.00000 -0.00002 -0.00000 -0.00002 0.00316 D85 -3.05993 -0.00000 -0.00022 -0.00001 -0.00023 -3.06016 D86 0.08298 -0.00000 -0.00022 -0.00001 -0.00023 0.08275 D87 0.08787 -0.00000 -0.00023 -0.00001 -0.00024 0.08762 D88 -3.05241 -0.00000 -0.00023 -0.00001 -0.00024 -3.05265 D89 -3.13543 -0.00000 -0.00001 -0.00000 -0.00001 -3.13545 D90 0.01181 -0.00000 -0.00003 -0.00000 -0.00003 0.01178 D91 0.00485 0.00000 -0.00001 -0.00000 -0.00001 0.00483 D92 -3.13110 -0.00000 -0.00003 -0.00000 -0.00003 -3.13113 D93 3.13653 0.00000 0.00001 0.00000 0.00001 3.13654 D94 -0.00395 -0.00000 0.00001 -0.00000 0.00001 -0.00394 D95 -0.00377 0.00000 0.00001 0.00000 0.00001 -0.00376 D96 3.13893 -0.00000 0.00001 0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00001 -0.00000 0.00001 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00002 0.00000 0.00002 3.13358 D100 -0.00533 0.00000 0.00001 0.00000 0.00002 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D104 -0.00215 0.00000 0.00001 0.00000 0.00001 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000747 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-3.829098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646989 5.300917 7.296899 2 9 0 -1.111855 7.920856 3.842923 3 9 0 3.888515 9.620327 3.883620 4 8 0 3.115313 5.624539 4.903756 5 1 0 3.257248 5.387640 3.965619 6 7 0 5.256029 7.457447 0.950112 7 7 0 4.349328 6.053443 2.457855 8 7 0 4.951162 7.088706 3.081995 9 7 0 2.054269 7.542680 8.479324 10 7 0 -0.391030 9.413512 15.446494 11 6 0 4.555403 6.320513 1.180820 12 6 0 5.483266 7.914975 2.169689 13 6 0 4.939546 7.173753 4.534402 14 6 0 3.539847 6.927046 5.063271 15 6 0 2.419478 8.005368 4.927431 16 6 0 1.063619 7.509114 4.595380 17 6 0 0.117112 8.359800 4.155113 18 6 0 0.345489 9.791142 4.256664 19 6 0 1.633089 10.179858 4.202768 20 6 0 2.658673 9.344420 4.365312 21 6 0 3.075552 7.577843 6.296611 22 6 0 2.296303 6.917808 7.364836 23 6 0 1.009188 5.522536 8.872344 24 6 0 1.323816 6.765000 9.351216 25 6 0 0.953312 7.318349 10.667585 26 6 0 0.295780 6.536091 11.626600 27 6 0 -0.053195 7.070072 12.856663 28 6 0 0.257718 8.404745 13.144175 29 6 0 0.917601 9.195911 12.197679 30 6 0 1.260908 8.651203 10.969348 31 6 0 -0.101672 8.963473 14.419472 32 1 0 4.187280 5.673304 0.398025 33 1 0 6.011069 8.818785 2.437557 34 1 0 0.834593 6.458307 4.722765 35 1 0 -0.486020 10.427056 4.555373 36 1 0 3.702748 8.371900 6.689564 37 1 0 0.445268 4.733780 9.348283 38 1 0 0.056401 5.499065 11.418347 39 1 0 -0.561562 6.461234 13.595634 40 1 0 1.156099 10.228387 12.427156 41 1 0 1.771436 9.254516 10.228356 42 1 0 5.326018 8.148722 4.820243 43 1 0 5.584871 6.391856 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944091 5.281436 0.000000 4 O 2.826277 4.926194 4.195812 0.000000 5 H 3.701065 5.051861 4.280288 0.977940 0.000000 6 N 7.612982 7.009497 3.892764 4.855256 4.168034 7 N 5.593324 5.935500 3.868826 2.772937 1.977191 8 N 5.646164 6.166982 2.860232 2.972026 2.558078 9 N 2.567003 5.627040 5.366710 4.194016 5.144403 10 N 9.353227 11.721369 12.331153 11.738829 12.701499 11 C 6.848713 6.462639 4.317249 4.051973 3.211007 12 C 6.916546 6.804071 2.896380 4.281171 3.816798 13 C 4.688266 6.136430 2.741151 2.421635 2.518698 14 C 3.349075 4.910727 2.960897 1.379202 1.911667 15 C 3.677659 3.695080 2.419856 2.480543 2.911948 16 C 3.537606 2.338464 3.597758 2.802885 3.115968 17 C 4.644147 1.341826 3.985739 4.126903 4.327828 18 C 5.576652 2.406866 3.566704 5.044921 5.287143 19 C 5.777361 3.573136 2.345608 4.841415 5.065519 20 C 5.095843 4.064026 1.349320 3.786285 4.021711 21 C 2.868059 4.865452 3.264227 2.399380 3.203674 22 C 1.743720 5.002551 4.685895 2.898316 3.849611 23 C 1.714040 5.962033 7.068931 4.493981 5.398881 24 C 2.543265 6.132682 6.680208 4.928490 5.885570 25 C 3.989078 7.155694 7.741880 6.384745 7.345210 26 C 4.700823 8.030233 9.076012 7.346927 8.293362 27 C 6.077130 9.115487 10.127013 8.682036 9.635366 28 C 6.764204 9.413988 10.020889 9.154229 10.116619 29 C 6.302431 8.691744 8.839120 8.413439 9.367160 30 C 4.986016 7.546479 7.619125 7.027867 7.980503 31 C 8.197754 10.675716 11.285266 10.585194 11.547812 32 H 7.361128 6.708178 5.274242 4.631749 3.697876 33 H 7.418476 7.315557 2.690502 4.966965 4.657387 34 H 2.936955 2.588790 4.475374 2.435079 2.754787 35 H 6.192171 2.679607 4.498736 6.012914 6.305202 36 H 3.745121 5.611346 3.076752 3.328991 4.064991 37 H 2.444168 6.549129 8.099188 5.260838 6.108014 38 H 4.422168 8.038467 9.404361 7.198096 8.111781 39 H 6.774814 9.876675 11.140300 9.474610 10.415042 40 H 7.130250 9.173733 8.990430 9.035236 9.972224 41 H 4.923400 7.132025 6.698621 6.582864 7.508810 42 H 5.270585 6.515619 2.260376 3.356440 3.554401 43 H 4.715348 6.956704 3.797955 2.586327 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182149 6.613865 6.142414 0.000000 10 N 15.679941 14.229048 13.668379 7.617149 0.000000 11 C 1.355257 1.320838 2.088351 7.811371 15.412440 12 C 1.322247 2.198672 1.340954 7.190836 14.595429 13 C 3.609401 2.432180 1.454941 4.901361 12.349305 14 C 4.488282 2.864722 2.437909 3.775628 11.377418 15 C 4.915822 3.692307 3.264250 3.600473 10.978730 16 C 5.555803 4.181372 4.192859 4.008433 11.112579 17 C 6.123295 5.109953 5.112270 4.808229 11.351819 18 C 6.363397 5.765140 5.467654 5.079997 11.220399 19 C 5.578260 5.239272 4.671291 5.041928 11.450141 20 C 4.687272 4.162600 3.462753 4.531740 11.493392 21 C 5.775294 4.322308 3.753788 2.410081 9.955262 22 C 7.085187 5.388923 5.041846 1.300434 8.874880 23 C 9.194634 7.251487 7.177757 2.308169 7.766580 24 C 9.301630 7.561644 7.250211 1.377877 6.863507 25 C 10.628359 8.973995 8.577688 2.459861 5.388407 26 C 11.808487 10.036438 9.746192 3.743107 4.831444 27 C 13.042387 11.338031 10.981260 4.881174 3.508998 28 C 13.212708 11.681923 11.180691 5.072631 2.595989 29 C 12.179983 10.794259 10.188505 4.225086 3.509225 30 C 10.852241 9.419777 8.847017 2.838743 4.832686 31 C 14.573837 13.090452 12.553257 6.477043 1.158032 32 H 2.151788 2.100872 3.128989 8.564560 16.168070 33 H 2.153095 3.226284 2.128820 7.334007 14.511134 34 H 5.897481 4.200843 4.476122 4.095756 11.190790 35 H 7.401866 6.848990 6.548158 5.492730 10.938592 36 H 6.015831 4.868333 4.027367 2.570667 9.722541 37 H 10.054405 8.028772 8.069395 3.351700 7.732235 38 H 11.851385 9.951229 9.796959 4.099475 5.634630 39 H 13.955144 12.179214 11.887829 5.847113 3.488654 40 H 12.498402 11.270041 10.563718 4.858509 3.489131 41 H 10.072619 8.790510 8.116149 2.463633 5.650709 42 H 3.932007 3.305298 2.070184 4.945755 12.132664 43 H 4.146387 2.796536 2.086435 5.127381 12.455925 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058652 3.622941 1.516485 0.000000 15 C 4.630119 4.123119 2.682685 1.560916 0.000000 16 C 5.026385 5.057864 3.890887 2.586393 1.481513 17 C 5.718701 5.738937 4.980606 3.820032 2.454177 18 C 6.263343 5.854249 5.294641 4.365499 2.817862 19 C 5.706718 4.907848 4.480994 3.867425 2.423211 20 C 4.783575 3.852584 3.153216 2.665954 1.471819 21 C 5.471942 4.789805 2.596757 1.469774 1.577297 22 C 6.610775 6.175810 3.881186 2.616045 2.671873 23 C 8.507170 8.406351 6.082103 4.783923 4.869879 24 C 8.797505 8.378413 6.036745 4.829444 4.723226 25 C 10.196541 9.648352 7.316209 6.184790 5.964144 26 C 11.282960 10.874029 8.501203 7.331719 7.179675 27 C 12.574829 12.065558 9.705578 8.582970 8.358326 28 C 12.881614 12.164932 9.877401 8.846297 8.505739 29 C 11.952937 11.092641 8.887688 7.932447 7.518613 30 C 10.587780 9.787969 7.558027 6.561099 6.185802 31 C 14.280598 13.503631 11.239733 10.244325 9.867776 32 H 1.080353 3.137429 4.463951 4.873967 5.392510 33 H 3.152731 1.080371 2.872463 4.071853 4.445294 34 H 5.138948 5.500022 4.171089 2.766597 2.224218 35 H 7.325794 6.901770 6.326230 5.358697 3.800647 36 H 5.939821 4.879375 2.758614 2.181506 2.210484 37 H 9.279999 9.329183 7.023209 5.722601 5.843349 38 H 11.212616 10.992050 8.604556 7.386509 7.348311 39 H 13.428729 13.007903 10.624303 9.478384 9.295629 40 H 12.381713 11.370659 9.270428 8.414743 7.923624 41 H 9.910436 8.972969 6.840147 5.934854 5.484536 42 H 4.145069 2.665484 1.087028 2.177604 2.912046 43 H 3.901834 3.166302 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442432 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734948 4.063659 3.638043 2.650377 22 C 3.088534 4.138905 4.660735 4.591241 3.875164 23 C 4.716130 5.576570 6.321866 6.624564 6.135221 24 C 4.820724 5.567675 6.005757 6.185744 5.770137 25 C 6.076203 6.648018 6.898120 7.102408 6.836071 26 C 7.139637 7.692916 8.056909 8.377274 8.136109 27 C 8.347984 8.798259 9.029017 9.349023 9.199452 28 C 8.633280 8.990274 8.995424 9.219080 9.149645 29 C 7.788553 8.125437 7.983817 8.086945 8.024921 30 C 6.478484 6.915705 6.870049 6.947079 6.785836 31 C 9.999292 10.284422 10.206255 10.434080 10.433156 32 H 5.544839 6.156236 6.826789 6.427207 5.617215 33 H 5.554160 6.156248 6.029380 4.912758 3.902703 34 H 1.082994 2.110138 3.400627 3.841606 3.432883 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477788 4.390942 4.382287 3.706259 2.727276 37 H 5.538495 6.342296 7.177148 7.585975 7.140530 38 H 7.183847 7.806539 8.354352 8.744161 8.444162 39 H 9.205642 9.653424 9.956274 10.337824 10.192228 40 H 8.290941 8.543875 8.222238 8.238351 8.248178 41 H 5.939516 6.357797 6.162986 6.097795 5.930476 42 H 4.315982 5.255440 5.274546 4.259637 2.958274 43 H 4.670260 5.864392 6.283177 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100915 4.723392 3.020294 2.507315 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450711 6.306153 5.207723 4.267537 2.792419 29 C 6.488259 5.517875 4.955798 3.765195 2.422334 30 C 5.126354 4.131490 3.774831 2.485975 1.400777 31 C 8.831511 7.726766 6.621532 5.705481 4.230375 32 H 6.297343 7.325369 9.051910 9.463131 10.891675 33 H 5.004947 6.456878 8.791505 8.601572 9.775765 34 H 2.958420 3.054223 4.257365 4.664329 6.007883 35 H 4.882082 5.286702 6.702701 6.299704 7.006773 36 H 1.085501 2.132712 4.487613 3.914822 4.949143 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298315 4.843650 2.718545 2.735317 2.162842 39 H 8.231109 6.870131 5.065361 4.654247 3.406312 40 H 6.949335 6.155248 5.899433 4.635147 3.406689 41 H 4.468844 3.733019 4.043200 2.677205 2.147321 42 H 2.751392 4.143582 6.476990 6.201775 7.348570 43 H 3.087646 4.117415 6.093166 6.141811 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915077 13.234434 13.614939 12.740934 11.365931 33 H 11.059554 12.181587 12.161585 11.015699 9.766451 34 H 6.925267 8.205043 8.662653 7.960887 6.634029 35 H 8.108826 8.964825 8.854965 7.867065 6.880732 36 H 6.273113 7.337231 7.316509 6.226987 4.935295 37 H 2.908849 4.244462 5.283933 5.315334 4.317328 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615704 9.730542 9.748900 8.657789 7.388443 43 H 8.523859 9.739734 9.983874 9.070064 7.753031 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451870 4.168926 0.000000 34 H 10.058756 5.528120 6.131062 0.000000 35 H 9.979490 7.856299 7.020246 4.186049 0.000000 36 H 8.635684 6.862992 4.858767 3.969439 5.130713 37 H 6.626191 9.746408 9.768497 4.951868 7.500178 38 H 4.586269 11.770387 11.275335 6.808565 8.466387 39 H 2.674212 14.048104 13.162835 8.982042 9.872171 40 H 2.674195 13.215022 11.195972 8.583386 8.043692 41 H 4.599857 10.737634 8.880366 6.245638 6.217209 42 H 11.057523 5.194269 2.568165 4.799989 6.248259 43 H 11.346358 4.809669 3.514610 4.755878 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626493 2.240991 0.000000 39 H 8.338392 4.694443 2.459315 0.000000 40 H 6.546138 6.338410 4.959185 4.301993 0.000000 41 H 4.126987 4.792734 4.296607 4.958212 2.482294 42 H 2.485795 7.482425 8.850114 10.701341 8.920669 43 H 3.242057 6.968852 8.560481 10.613156 9.504462 41 42 43 41 H 0.000000 42 H 6.565479 0.000000 43 H 7.117899 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047384763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000185 -0.000133 0.000090 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000079 -0.000001101 2 9 0.000000131 0.000001392 -0.000000128 3 9 0.000000202 0.000001212 0.000000986 4 8 0.000000064 0.000000778 -0.000000643 5 1 0.000000120 0.000001238 -0.000001086 6 7 0.000000200 0.000002309 0.000000247 7 7 0.000000253 0.000001975 -0.000000376 8 7 0.000000224 0.000001401 0.000000035 9 7 -0.000000133 -0.000000626 0.000000142 10 7 -0.000000520 -0.000003754 0.000000566 11 6 0.000000436 0.000002639 -0.000000699 12 6 0.000000360 0.000002124 0.000000523 13 6 0.000000078 0.000000939 0.000000041 14 6 0.000000414 0.000001185 -0.000000254 15 6 -0.000000165 0.000000724 0.000000090 16 6 0.000000267 0.000000904 -0.000000092 17 6 0.000000284 0.000001681 0.000000309 18 6 0.000000208 0.000001009 0.000000738 19 6 0.000000156 0.000001199 0.000001192 20 6 0.000000443 0.000001193 0.000000866 21 6 0.000000036 0.000000113 0.000000221 22 6 -0.000000072 -0.000000376 -0.000000382 23 6 -0.000000311 -0.000000824 -0.000000884 24 6 -0.000000057 -0.000000998 -0.000000570 25 6 -0.000000259 -0.000001619 -0.000000188 26 6 -0.000000412 -0.000002004 -0.000000525 27 6 -0.000000402 -0.000002628 -0.000000539 28 6 -0.000000416 -0.000002676 0.000000292 29 6 -0.000000333 -0.000002345 0.000000600 30 6 -0.000000177 -0.000001773 0.000000397 31 6 -0.000000452 -0.000003102 0.000000566 32 1 0.000000389 0.000002769 -0.000000708 33 1 0.000000375 0.000001887 0.000000760 34 1 0.000000078 0.000001014 -0.000000577 35 1 0.000000272 0.000001122 0.000001038 36 1 0.000000006 0.000000110 0.000000372 37 1 -0.000000251 -0.000001063 -0.000001418 38 1 -0.000000331 -0.000001922 -0.000001081 39 1 -0.000000476 -0.000002864 -0.000000634 40 1 -0.000000305 -0.000002383 0.000001102 41 1 -0.000000175 -0.000001437 0.000000674 42 1 0.000000169 0.000000820 0.000000429 43 1 0.000000116 0.000000738 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003754 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000054 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 68 71 DE= -1.09D-10 DEPred=-3.83D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 4.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00196 0.00275 0.00347 0.00833 Eigenvalues --- 0.01240 0.01453 0.01561 0.01661 0.01795 Eigenvalues --- 0.01809 0.01887 0.01945 0.02011 0.02072 Eigenvalues --- 0.02098 0.02144 0.02150 0.02174 0.02187 Eigenvalues --- 0.02205 0.02211 0.02230 0.02247 0.02375 Eigenvalues --- 0.02468 0.02507 0.02564 0.02582 0.02750 Eigenvalues --- 0.03194 0.03328 0.04214 0.05198 0.05718 Eigenvalues --- 0.05937 0.05998 0.06716 0.06741 0.07383 Eigenvalues --- 0.07811 0.08503 0.09202 0.10146 0.12675 Eigenvalues --- 0.13004 0.14726 0.15750 0.15898 0.15989 Eigenvalues --- 0.15995 0.16007 0.16008 0.16037 0.16160 Eigenvalues --- 0.16441 0.16934 0.18076 0.19490 0.21108 Eigenvalues --- 0.21997 0.22410 0.22811 0.22902 0.23772 Eigenvalues --- 0.23991 0.24248 0.24612 0.24835 0.25052 Eigenvalues --- 0.25296 0.26024 0.27230 0.28021 0.28347 Eigenvalues --- 0.29862 0.30385 0.30749 0.32001 0.32946 Eigenvalues --- 0.33359 0.34028 0.34378 0.34709 0.34991 Eigenvalues --- 0.35039 0.35276 0.35318 0.35401 0.35431 Eigenvalues --- 0.35465 0.35552 0.35607 0.35695 0.35946 Eigenvalues --- 0.36137 0.36623 0.38237 0.40274 0.41955 Eigenvalues --- 0.42527 0.43806 0.45810 0.46116 0.46599 Eigenvalues --- 0.46762 0.47820 0.48177 0.49852 0.50430 Eigenvalues --- 0.50752 0.51544 0.52108 0.52423 0.53703 Eigenvalues --- 0.55173 0.55705 0.57036 0.58801 0.61686 Eigenvalues --- 0.64971 0.68133 1.29947 Eigenvalue 1 is 9.81D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.50144 0.49698 0.47984 0.47537 -0.06368 D92 D78 D83 D75 D80 1 0.06253 -0.06059 0.06059 -0.05927 -0.05853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.57143962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71483 0.28517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 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 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 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3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00906 -0.00000 -0.00000 -0.00000 -0.00000 -0.00906 D4 3.13167 -0.00000 -0.00001 -0.00000 -0.00001 3.13166 D5 -0.89805 -0.00000 -0.00000 -0.00000 -0.00000 -0.89806 D6 1.64438 -0.00000 -0.00000 -0.00000 -0.00000 1.64438 D7 2.86393 -0.00000 -0.00000 -0.00000 -0.00000 2.86393 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 -0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 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 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 0.00000 -0.00000 3.13427 D18 -3.13700 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0.00000 0.00000 -0.86411 D37 2.91928 0.00000 0.00000 0.00000 0.00000 2.91928 D38 1.61520 0.00000 0.00000 0.00000 0.00000 1.61520 D39 -0.03992 0.00000 -0.00000 -0.00000 -0.00000 -0.03992 D40 -2.56012 0.00000 0.00000 -0.00000 -0.00000 -2.56012 D41 2.45096 -0.00000 -0.00000 -0.00000 -0.00000 2.45096 D42 -0.06924 -0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66946 0.00000 0.00000 0.00000 0.00000 2.66947 D45 -2.39735 -0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 0.00000 -0.00000 0.00000 0.00000 0.19806 D47 -2.87008 0.00000 0.00000 0.00000 0.00001 -2.87008 D48 0.28659 0.00000 0.00000 0.00000 0.00000 0.28659 D49 -0.28107 0.00000 0.00000 0.00000 0.00000 -0.28106 D50 2.87560 -0.00000 0.00000 0.00000 0.00000 2.87561 D51 2.29941 0.00000 0.00000 0.00000 0.00001 2.29942 D52 -0.82710 -0.00000 0.00000 0.00000 0.00000 -0.82709 D53 0.06214 0.00000 -0.00000 -0.00000 -0.00001 0.06213 D54 3.06654 0.00000 -0.00000 -0.00000 -0.00001 3.06653 D55 -2.48426 0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 -0.00000 -0.00001 1.22942 D58 -2.04936 -0.00000 -0.00000 -0.00000 -0.00001 -2.04937 D59 -0.20650 0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 0.00000 -0.00000 -0.00000 -0.00000 0.50801 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 0.00000 0.00000 2.65605 D73 2.74673 -0.00000 -0.00000 0.00000 0.00000 2.74673 D74 -0.25209 -0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11270 -0.00000 -0.00001 -0.00000 -0.00001 -0.11271 D76 3.01565 -0.00000 -0.00001 -0.00000 -0.00001 3.01564 D77 1.20686 -0.00000 -0.00001 -0.00000 -0.00001 1.20685 D78 -1.94797 0.00000 -0.00001 -0.00000 -0.00001 -1.94798 D79 -2.73000 -0.00000 -0.00001 -0.00000 -0.00001 -2.73001 D80 0.39835 -0.00000 -0.00001 -0.00000 -0.00001 0.39834 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00001 0.00000 0.00001 -3.13248 D84 0.00316 -0.00000 0.00001 -0.00000 0.00000 0.00317 D85 -3.06016 0.00000 0.00007 -0.00000 0.00006 -3.06010 D86 0.08275 0.00000 0.00007 -0.00000 0.00006 0.08281 D87 0.08762 0.00000 0.00007 -0.00000 0.00007 0.08769 D88 -3.05265 0.00000 0.00007 -0.00000 0.00007 -3.05258 D89 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01178 0.00000 0.00001 0.00000 0.00001 0.01179 D91 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13113 0.00000 0.00001 -0.00000 0.00001 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00001 0.00000 -0.00001 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.124642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646955 5.300928 7.296888 2 9 0 -1.111845 7.920879 3.842893 3 9 0 3.888536 9.620323 3.883635 4 8 0 3.115300 5.624538 4.903756 5 1 0 3.257235 5.387640 3.965619 6 7 0 5.256031 7.457444 0.950121 7 7 0 4.349320 6.053441 2.457859 8 7 0 4.951163 7.088696 3.082002 9 7 0 2.054268 7.542678 8.479327 10 7 0 -0.391020 9.413502 15.446503 11 6 0 4.555397 6.320515 1.180824 12 6 0 5.483273 7.914965 2.169700 13 6 0 4.939545 7.173739 4.534409 14 6 0 3.539843 6.927042 5.063273 15 6 0 2.419480 8.005371 4.927430 16 6 0 1.063621 7.509125 4.595370 17 6 0 0.117123 8.359817 4.155094 18 6 0 0.345507 9.791157 4.256643 19 6 0 1.633110 10.179867 4.202759 20 6 0 2.658687 9.344422 4.365315 21 6 0 3.075547 7.577841 6.296612 22 6 0 2.296291 6.917810 7.364834 23 6 0 1.009159 5.522546 8.872336 24 6 0 1.323806 6.765002 9.351215 25 6 0 0.953310 7.318348 10.667588 26 6 0 0.295839 6.536070 11.626627 27 6 0 -0.053134 7.070049 12.856691 28 6 0 0.257723 8.404739 13.144181 29 6 0 0.917549 9.195925 12.197662 30 6 0 1.260853 8.651220 10.969328 31 6 0 -0.101663 8.963466 14.419479 32 1 0 4.187269 5.673312 0.398027 33 1 0 6.011083 8.818770 2.437571 34 1 0 0.834587 6.458320 4.722754 35 1 0 -0.486002 10.427077 4.555342 36 1 0 3.702745 8.371894 6.689567 37 1 0 0.445224 4.733798 9.348269 38 1 0 0.056510 5.499029 11.418392 39 1 0 -0.561454 6.461195 13.595682 40 1 0 1.156005 10.228415 12.427121 41 1 0 1.771337 9.254547 10.228318 42 1 0 5.326024 8.148704 4.820254 43 1 0 5.584862 6.391835 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826277 4.926192 4.195812 0.000000 5 H 3.701064 5.051853 4.280288 0.977940 0.000000 6 N 7.612979 7.009475 3.892762 4.855255 4.168034 7 N 5.593323 5.935483 3.868825 2.772936 1.977191 8 N 5.646164 6.166972 2.860232 2.972026 2.558078 9 N 2.567004 5.627061 5.366706 4.194014 5.144402 10 N 9.353226 11.721403 12.331152 11.738827 12.701498 11 C 6.848710 6.462616 4.317247 4.051973 3.211007 12 C 6.916545 6.804057 2.896378 4.281170 3.816798 13 C 4.688269 6.136427 2.741149 2.421634 2.518698 14 C 3.349075 4.910726 2.960894 1.379202 1.911667 15 C 3.677654 3.695080 2.419855 2.480543 2.911947 16 C 3.537600 2.338464 3.597759 2.802884 3.115964 17 C 4.644142 1.341826 3.985740 4.126901 4.327822 18 C 5.576649 2.406865 3.566704 5.044920 5.287137 19 C 5.777358 3.573137 2.345608 4.841415 5.065516 20 C 5.095839 4.064026 1.349320 3.786285 4.021709 21 C 2.868058 4.865456 3.264222 2.399379 3.203673 22 C 1.743720 5.002560 4.685891 2.898316 3.849610 23 C 1.714040 5.962042 7.068927 4.493980 5.398881 24 C 2.543265 6.132704 6.680204 4.928489 5.885568 25 C 3.989078 7.155723 7.741876 6.384744 7.345209 26 C 4.700822 8.030304 9.076013 7.346921 8.293359 27 C 6.077129 9.115555 10.127013 8.682031 9.635362 28 C 6.764203 9.414021 10.020886 9.154227 10.116618 29 C 6.302429 8.691740 8.839113 8.413440 9.367160 30 C 4.986015 7.546467 7.619116 7.027869 7.980503 31 C 8.197753 10.675750 11.285263 10.585192 11.547810 32 H 7.361124 6.708149 5.274240 4.631748 3.697876 33 H 7.418476 7.315547 2.690501 4.966965 4.657388 34 H 2.936948 2.588790 4.475376 2.435078 2.754784 35 H 6.192171 2.679606 4.498735 6.012915 6.305198 36 H 3.745123 5.611349 3.076743 3.328991 4.064991 37 H 2.444169 6.549131 8.099182 5.260839 6.108015 38 H 4.422167 8.038570 9.404364 7.198086 8.111774 39 H 6.774813 9.876766 11.140304 9.474603 10.415038 40 H 7.130249 9.173703 8.990420 9.035239 9.972226 41 H 4.923399 7.131974 6.698606 6.582869 7.508812 42 H 5.270588 6.515619 2.260374 3.356440 3.554401 43 H 4.715354 6.956701 3.797954 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613862 6.142411 0.000000 10 N 15.679938 14.229045 13.668378 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595426 13 C 3.609401 2.432180 1.454941 4.901359 12.349302 14 C 4.488279 2.864720 2.437908 3.775627 11.377418 15 C 4.915814 3.692302 3.264248 3.600477 10.978737 16 C 5.555791 4.181362 4.192855 4.008444 11.112593 17 C 6.123276 5.109938 5.112262 4.808246 11.351845 18 C 6.363376 5.765125 5.467645 5.080017 11.220431 19 C 5.578243 5.239262 4.671285 5.041940 11.450161 20 C 4.687263 4.162594 3.462750 4.531743 11.493399 21 C 5.775290 4.322305 3.753787 2.410081 9.955262 22 C 7.085183 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251485 7.177757 2.308169 7.766578 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973992 8.577685 2.459861 5.388407 26 C 11.808481 10.036431 9.746182 3.743105 4.831444 27 C 13.042382 11.338025 10.981252 4.881172 3.508998 28 C 13.212704 11.681920 11.180689 5.072631 2.595989 29 C 12.179980 10.794259 10.188509 4.225088 3.509226 30 C 10.852238 9.419777 8.847021 2.838746 4.832686 31 C 14.573833 13.090450 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564557 16.168068 33 H 2.153095 3.226285 2.128820 7.334003 14.511132 34 H 5.897472 4.200837 4.476119 4.095765 11.190800 35 H 7.401843 6.848975 6.548150 5.492757 10.938636 36 H 6.015826 4.868331 4.027366 2.570664 9.722540 37 H 10.054403 8.028772 8.069396 3.351700 7.732231 38 H 11.851376 9.951219 9.796943 4.099469 5.634631 39 H 13.955138 12.179207 11.887816 5.847111 3.488654 40 H 12.498401 11.270043 10.563726 4.858512 3.489131 41 H 10.072617 8.790513 8.116159 2.463639 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132662 43 H 4.146389 2.796536 2.086435 5.127378 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516485 0.000000 15 C 4.630112 4.123115 2.682686 1.560916 0.000000 16 C 5.026372 5.057856 3.890886 2.586393 1.481512 17 C 5.718681 5.738925 4.980604 3.820032 2.454177 18 C 6.263321 5.854236 5.294641 4.365500 2.817863 19 C 5.706702 4.907837 4.480994 3.867426 2.423212 20 C 4.783566 3.852578 3.153216 2.665954 1.471819 21 C 5.471939 4.789803 2.596757 1.469774 1.577297 22 C 6.610772 6.175808 3.881185 2.616044 2.671873 23 C 8.507168 8.406349 6.082104 4.783924 4.869878 24 C 8.797501 8.378409 6.036742 4.829443 4.723229 25 C 10.196538 9.648348 7.316205 6.184788 5.964149 26 C 11.282956 10.874020 8.501187 7.331714 7.179690 27 C 12.574825 12.065549 9.705564 8.582965 8.358339 28 C 12.881611 12.164929 9.877398 8.846297 8.505744 29 C 11.952934 11.092643 8.887696 7.932449 7.518609 30 C 10.587777 9.787971 7.558036 6.561102 6.185796 31 C 14.280595 13.503628 11.239730 10.244324 9.867782 32 H 1.080353 3.137429 4.463951 4.873964 5.392501 33 H 3.152731 1.080371 2.872464 4.071852 4.445292 34 H 5.138938 5.500017 4.171089 2.766598 2.224218 35 H 7.325771 6.901756 6.326231 5.358699 3.800649 36 H 5.939817 4.879372 2.758615 2.181506 2.210483 37 H 9.279998 9.329182 7.023211 5.722602 5.843347 38 H 11.212610 10.992035 8.604529 7.386499 7.348332 39 H 13.428725 13.007892 10.624283 9.478378 9.295647 40 H 12.381710 11.370664 9.270444 8.414749 7.923614 41 H 9.910433 8.972975 6.840169 5.934861 5.484519 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901835 3.166303 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734951 4.063663 3.638046 2.650376 22 C 3.088537 4.138912 4.660744 4.591246 3.875164 23 C 4.716132 5.576576 6.321874 6.624568 6.135220 24 C 4.820734 5.567692 6.005776 6.185755 5.770140 25 C 6.076215 6.648040 6.898146 7.102423 6.836076 26 C 7.139671 7.692971 8.056967 8.377312 8.136126 27 C 8.348015 8.798312 9.029074 9.349060 9.199469 28 C 8.633294 8.990299 8.995454 9.219099 9.149652 29 C 7.788547 8.125432 7.983815 8.086942 8.024916 30 C 6.478474 6.915694 6.870040 6.947071 6.785828 31 C 9.999306 10.284448 10.206286 10.434100 10.433163 32 H 5.544825 6.156213 6.826764 6.427189 5.617205 33 H 5.554156 6.156240 6.029371 4.912751 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727273 37 H 5.538494 6.342297 7.177150 7.585975 7.140527 38 H 7.183899 7.806618 8.354432 8.744214 8.444187 39 H 9.205686 9.653494 9.956349 10.337874 10.192252 40 H 8.290922 8.543849 8.222214 8.238332 8.248165 41 H 5.939484 6.357753 6.162941 6.097760 5.930453 42 H 4.315984 5.255441 5.274549 4.259640 2.958276 43 H 4.670259 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297338 7.325366 9.051907 9.463128 10.891672 33 H 5.004945 6.456876 8.791503 8.601569 9.775761 34 H 2.958421 3.054226 4.257367 4.664336 6.007894 35 H 4.882089 5.286715 6.702713 6.299730 7.006808 36 H 1.085501 2.132712 4.487613 3.914820 4.949141 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298307 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155250 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201773 7.348566 43 H 3.087648 4.117416 6.093168 6.141808 7.421070 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614936 12.740929 11.365925 33 H 11.059543 12.181577 12.161582 11.015703 9.766455 34 H 6.925298 8.205071 8.662664 7.960880 6.634018 35 H 8.108902 8.964899 8.855006 7.867067 6.880726 36 H 6.273103 7.337223 7.316508 6.226993 4.935303 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615687 9.730527 9.748897 8.657798 7.388454 43 H 8.523833 9.739712 9.983869 9.070078 7.753048 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058767 5.528108 6.131060 0.000000 35 H 9.979533 7.856272 7.020236 4.186050 0.000000 36 H 8.635683 6.862987 4.858765 3.969440 5.130720 37 H 6.626187 9.746406 9.768497 4.951865 7.500184 38 H 4.586269 11.770387 11.275317 6.808613 8.466489 39 H 2.674212 14.048104 13.162821 8.982082 9.872268 40 H 2.674194 13.215016 11.195981 8.583367 8.043666 41 H 4.599858 10.737626 8.880377 6.245608 6.217159 42 H 11.057520 5.194269 2.568165 4.799991 6.248264 43 H 11.346354 4.809670 3.514611 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626475 2.241001 0.000000 39 H 8.338380 4.694445 2.459316 0.000000 40 H 6.546150 6.338403 4.959185 4.301993 0.000000 41 H 4.127005 4.792727 4.296607 4.958212 2.482295 42 H 2.485796 7.482428 8.850084 10.701319 8.920688 43 H 3.242061 6.968857 8.560437 10.613121 9.504489 41 42 43 41 H 0.000000 42 H 6.565504 0.000000 43 H 7.117935 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048879147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000051 0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000097 -0.000000135 -0.000001022 2 9 0.000000220 0.000001448 -0.000000055 3 9 0.000000188 0.000001268 0.000001052 4 8 0.000000090 0.000000747 -0.000000856 5 1 0.000000092 0.000001291 -0.000000889 6 7 0.000000370 0.000002498 0.000000152 7 7 0.000000263 0.000001919 -0.000000509 8 7 0.000000279 0.000001542 -0.000000048 9 7 -0.000000108 -0.000000684 -0.000000016 10 7 -0.000000518 -0.000003675 0.000000648 11 6 0.000000394 0.000002517 -0.000000475 12 6 0.000000288 0.000002010 0.000000373 13 6 0.000000152 0.000000955 0.000000003 14 6 0.000000165 0.000001017 -0.000000100 15 6 0.000000016 0.000000818 0.000000160 16 6 0.000000195 0.000001046 -0.000000132 17 6 0.000000205 0.000001274 0.000000150 18 6 0.000000247 0.000001272 0.000000855 19 6 0.000000323 0.000001128 0.000001157 20 6 0.000000285 0.000001134 0.000000721 21 6 0.000000108 0.000000235 0.000000159 22 6 -0.000000038 -0.000000233 -0.000000369 23 6 -0.000000207 -0.000000847 -0.000000939 24 6 -0.000000208 -0.000001043 -0.000000422 25 6 -0.000000261 -0.000001619 -0.000000211 26 6 -0.000000364 -0.000002026 -0.000000573 27 6 -0.000000429 -0.000002609 -0.000000405 28 6 -0.000000391 -0.000002661 0.000000255 29 6 -0.000000290 -0.000002287 0.000000601 30 6 -0.000000229 -0.000001763 0.000000407 31 6 -0.000000474 -0.000003259 0.000000451 32 1 0.000000373 0.000002800 -0.000000694 33 1 0.000000346 0.000001841 0.000000801 34 1 0.000000100 0.000000994 -0.000000586 35 1 0.000000224 0.000001116 0.000001072 36 1 0.000000011 0.000000049 0.000000420 37 1 -0.000000241 -0.000001031 -0.000001379 38 1 -0.000000373 -0.000001911 -0.000001069 39 1 -0.000000494 -0.000002855 -0.000000675 40 1 -0.000000284 -0.000002402 0.000001108 41 1 -0.000000167 -0.000001456 0.000000714 42 1 0.000000156 0.000000819 0.000000461 43 1 0.000000081 0.000000760 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 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 68 72 DE= -1.36D-11 DEPred=-8.12D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00170 0.00292 0.00369 0.00830 Eigenvalues --- 0.01223 0.01494 0.01561 0.01676 0.01785 Eigenvalues --- 0.01811 0.01884 0.01950 0.02007 0.02069 Eigenvalues --- 0.02097 0.02145 0.02150 0.02174 0.02186 Eigenvalues --- 0.02190 0.02205 0.02215 0.02248 0.02368 Eigenvalues --- 0.02460 0.02508 0.02562 0.02610 0.02759 Eigenvalues --- 0.03199 0.03340 0.04193 0.05209 0.05763 Eigenvalues --- 0.05940 0.06007 0.06703 0.06737 0.07395 Eigenvalues --- 0.07974 0.08474 0.09211 0.10184 0.12677 Eigenvalues --- 0.13038 0.14685 0.15804 0.15912 0.15981 Eigenvalues --- 0.15997 0.16006 0.16007 0.16052 0.16151 Eigenvalues --- 0.16456 0.16953 0.18052 0.19649 0.21110 Eigenvalues --- 0.22006 0.22417 0.22835 0.22892 0.23824 Eigenvalues --- 0.23986 0.24256 0.24604 0.24862 0.25053 Eigenvalues --- 0.25270 0.26027 0.27164 0.27966 0.28466 Eigenvalues --- 0.29888 0.30372 0.30721 0.32051 0.32977 Eigenvalues --- 0.33369 0.33890 0.34369 0.34751 0.34991 Eigenvalues --- 0.35027 0.35281 0.35327 0.35396 0.35431 Eigenvalues --- 0.35464 0.35562 0.35606 0.35694 0.35949 Eigenvalues --- 0.36140 0.36629 0.38298 0.40315 0.42005 Eigenvalues --- 0.42530 0.44234 0.45812 0.46158 0.46622 Eigenvalues --- 0.46819 0.47905 0.48164 0.49875 0.50301 Eigenvalues --- 0.50880 0.51583 0.52001 0.52330 0.53829 Eigenvalues --- 0.55141 0.55928 0.56995 0.58815 0.61605 Eigenvalues --- 0.65018 0.68185 1.30026 Eigenvalue 1 is 6.72D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50437 0.50179 0.48026 0.47769 0.06259 D92 D90 D4 D99 D84 1 0.06235 0.05979 -0.05060 -0.04811 0.03946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.82102604D-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: 0.32785 0.67215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 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0.00000 -0.00001 0.01178 D91 0.00484 0.00000 -0.00000 0.00000 -0.00000 0.00483 D92 -3.13112 -0.00000 -0.00001 0.00000 -0.00001 -3.13113 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00000 0.00000 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.449242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646973 5.300923 7.296895 2 9 0 -1.111848 7.920856 3.842900 3 9 0 3.888525 9.620326 3.883633 4 8 0 3.115311 5.624538 4.903758 5 1 0 3.257245 5.387640 3.965622 6 7 0 5.256024 7.457452 0.950118 7 7 0 4.349323 6.053445 2.457858 8 7 0 4.951162 7.088704 3.081999 9 7 0 2.054270 7.542679 8.479327 10 7 0 -0.391022 9.413508 15.446500 11 6 0 4.555396 6.320519 1.180823 12 6 0 5.483266 7.914975 2.169695 13 6 0 4.939547 7.173749 4.534407 14 6 0 3.539847 6.927045 5.063274 15 6 0 2.419478 8.005368 4.927430 16 6 0 1.063621 7.509115 4.595374 17 6 0 0.117118 8.359801 4.155098 18 6 0 0.345495 9.791142 4.256645 19 6 0 1.633096 10.179859 4.202759 20 6 0 2.658678 9.344420 4.365314 21 6 0 3.075549 7.577842 6.296613 22 6 0 2.296298 6.917809 7.364836 23 6 0 1.009174 5.522540 8.872341 24 6 0 1.323812 6.765001 9.351216 25 6 0 0.953312 7.318349 10.667587 26 6 0 0.295797 6.536085 11.626609 27 6 0 -0.053176 7.070066 12.856673 28 6 0 0.257722 8.404743 13.144179 29 6 0 0.917589 9.195915 12.197676 30 6 0 1.260894 8.651207 10.969344 31 6 0 -0.101665 8.963471 14.419477 32 1 0 4.187270 5.673313 0.398027 33 1 0 6.011071 8.818783 2.437565 34 1 0 0.834593 6.458308 4.722760 35 1 0 -0.486016 10.427058 4.555344 36 1 0 3.702744 8.371899 6.689566 37 1 0 0.445248 4.733788 9.348277 38 1 0 0.056432 5.499055 11.418361 39 1 0 -0.561530 6.461223 13.595650 40 1 0 1.156077 10.228394 12.427148 41 1 0 1.771410 9.254524 10.228347 42 1 0 5.326022 8.148715 4.820250 43 1 0 5.584869 6.391848 4.943723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138601 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826277 4.926192 4.195812 0.000000 5 H 3.701064 5.051853 4.280288 0.977940 0.000000 6 N 7.612979 7.009474 3.892761 4.855255 4.168033 7 N 5.593323 5.935483 3.868825 2.772936 1.977190 8 N 5.646164 6.166971 2.860231 2.972026 2.558078 9 N 2.567003 5.627057 5.366704 4.194015 5.144402 10 N 9.353227 11.721396 12.331147 11.738827 12.701498 11 C 6.848710 6.462614 4.317247 4.051972 3.211006 12 C 6.916545 6.804056 2.896378 4.281170 3.816798 13 C 4.688269 6.136427 2.741149 2.421634 2.518698 14 C 3.349075 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480543 2.911946 16 C 3.537602 2.338464 3.597759 2.802884 3.115964 17 C 4.644144 1.341826 3.985740 4.126901 4.327822 18 C 5.576651 2.406865 3.566704 5.044920 5.287137 19 C 5.777360 3.573137 2.345607 4.841415 5.065516 20 C 5.095840 4.064026 1.349320 3.786285 4.021709 21 C 2.868058 4.865456 3.264221 2.399379 3.203673 22 C 1.743720 5.002559 4.685890 2.898316 3.849610 23 C 1.714040 5.962040 7.068926 4.493981 5.398881 24 C 2.543265 6.132698 6.680202 4.928489 5.885569 25 C 3.989078 7.155715 7.741874 6.384744 7.345209 26 C 4.700823 8.030267 9.076008 7.346925 8.293361 27 C 6.077130 9.115521 10.127008 8.682034 9.635364 28 C 6.764204 9.414014 10.020882 9.154228 10.116618 29 C 6.302430 8.691759 8.839112 8.413439 9.367159 30 C 4.986015 7.546490 7.619116 7.027867 7.980502 31 C 8.197754 10.675743 11.285259 10.585192 11.547811 32 H 7.361125 6.708148 5.274240 4.631748 3.697876 33 H 7.418476 7.315546 2.690499 4.966965 4.657388 34 H 2.936949 2.588790 4.475376 2.435079 2.754784 35 H 6.192173 2.679606 4.498735 6.012915 6.305197 36 H 3.745122 5.611349 3.076743 3.328991 4.064991 37 H 2.444168 6.549132 8.099182 5.260839 6.108014 38 H 4.422167 8.038508 9.404358 7.198093 8.111778 39 H 6.774814 9.876716 11.140296 9.474607 10.415041 40 H 7.130249 9.173741 8.990421 9.035235 9.972224 41 H 4.923399 7.132024 6.698610 6.582864 7.508810 42 H 5.270587 6.515619 2.260374 3.356440 3.554401 43 H 4.715353 6.956701 3.797953 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142412 0.000000 10 N 15.679936 14.229045 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432179 1.454941 4.901360 12.349303 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915813 3.692302 3.264247 3.600476 10.978734 16 C 5.555790 4.181362 4.192854 4.008441 11.112589 17 C 6.123274 5.109938 5.112261 4.808242 11.351839 18 C 6.363374 5.765124 5.467644 5.080013 11.220424 19 C 5.578241 5.239261 4.671284 5.041938 11.450156 20 C 4.687261 4.162593 3.462749 4.531742 11.493395 21 C 5.775290 4.322305 3.753787 2.410081 9.955261 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766579 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973992 8.577686 2.459861 5.388407 26 C 11.808482 10.036434 9.746187 3.743106 4.831444 27 C 13.042382 11.338027 10.981256 4.881173 3.508998 28 C 13.212703 11.681920 11.180688 5.072631 2.595989 29 C 12.179977 10.794256 10.188504 4.225087 3.509226 30 C 10.852235 9.419774 8.847016 2.838744 4.832687 31 C 14.573831 13.090449 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168066 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897472 4.200837 4.476119 4.095761 11.190797 35 H 7.401840 6.848974 6.548149 5.492753 10.938628 36 H 6.015826 4.868331 4.027366 2.570665 9.722539 37 H 10.054402 8.028772 8.069395 3.351700 7.732235 38 H 11.851380 9.951225 9.796953 4.099473 5.634631 39 H 13.955139 12.179211 11.887824 5.847112 3.488654 40 H 12.498397 11.270038 10.563718 4.858509 3.489132 41 H 10.072613 8.790508 8.116149 2.463634 5.650709 42 H 3.932006 3.305298 2.070183 4.945754 12.132662 43 H 4.146389 2.796536 2.086435 5.127381 12.455923 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622938 1.516485 0.000000 15 C 4.630111 4.123114 2.682686 1.560916 0.000000 16 C 5.026371 5.057855 3.890886 2.586393 1.481512 17 C 5.718679 5.738923 4.980604 3.820032 2.454177 18 C 6.263320 5.854234 5.294640 4.365500 2.817862 19 C 5.706701 4.907836 4.480994 3.867426 2.423212 20 C 4.783565 3.852577 3.153216 2.665954 1.471819 21 C 5.471938 4.789802 2.596758 1.469773 1.577297 22 C 6.610771 6.175807 3.881186 2.616044 2.671873 23 C 8.507168 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378410 6.036744 4.829443 4.723227 25 C 10.196537 9.648348 7.316207 6.184789 5.964146 26 C 11.282956 10.874024 8.501198 7.331717 7.179680 27 C 12.574825 12.065552 9.705573 8.582968 8.358331 28 C 12.881610 12.164928 9.877399 8.846296 8.505742 29 C 11.952932 11.092638 8.887688 7.932446 7.518613 30 C 10.587775 9.787966 7.558028 6.561099 6.185802 31 C 14.280594 13.503627 11.239730 10.244324 9.867779 32 H 1.080353 3.137429 4.463951 4.873964 5.392501 33 H 3.152731 1.080371 2.872464 4.071851 4.445291 34 H 5.138938 5.500017 4.171089 2.766598 2.224218 35 H 7.325769 6.901754 6.326231 5.358699 3.800649 36 H 5.939817 4.879372 2.758616 2.181506 2.210484 37 H 9.279997 9.329181 7.023211 5.722602 5.843347 38 H 11.212612 10.992044 8.604548 7.386506 7.348318 39 H 13.428725 13.007898 10.624297 9.478382 9.295635 40 H 12.381707 11.370656 9.270430 8.414744 7.923623 41 H 9.910431 8.972966 6.840152 5.934855 5.484532 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901835 3.166303 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734951 4.063663 3.638047 2.650376 22 C 3.088537 4.138911 4.660743 4.591246 3.875164 23 C 4.716131 5.576575 6.321872 6.624567 6.135219 24 C 4.820731 5.567687 6.005771 6.185752 5.770138 25 C 6.076211 6.648034 6.898139 7.102419 6.836072 26 C 7.139651 7.692941 8.056937 8.377291 8.136114 27 C 8.347998 8.798285 9.029046 9.349040 9.199457 28 C 8.633290 8.990293 8.995447 9.219093 9.149648 29 C 7.788557 8.125448 7.983831 8.086952 8.024920 30 C 6.478486 6.915713 6.870060 6.947084 6.785835 31 C 9.999302 10.284442 10.206279 10.434094 10.433159 32 H 5.544824 6.156211 6.826762 6.427188 5.617204 33 H 5.554155 6.156238 6.029369 4.912749 3.902698 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727273 37 H 5.538494 6.342298 7.177151 7.585976 7.140527 38 H 7.183866 7.806570 8.354385 8.744181 8.444169 39 H 9.205660 9.653454 9.956308 10.337845 10.192236 40 H 8.290942 8.543880 8.222247 8.238354 8.248175 41 H 5.939512 6.357795 6.162987 6.097793 5.930471 42 H 4.315984 5.255441 5.274549 4.259641 2.958277 43 H 4.670259 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100913 4.723391 3.020294 2.507315 1.401423 27 C 7.285681 5.975239 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207723 4.267536 2.792419 29 C 6.488259 5.517875 4.955797 3.765195 2.422334 30 C 5.126354 4.131490 3.774830 2.485975 1.400777 31 C 8.831510 7.726766 6.621532 5.705481 4.230375 32 H 6.297338 7.325365 9.051907 9.463127 10.891671 33 H 5.004945 6.456876 8.791503 8.601570 9.775761 34 H 2.958421 3.054225 4.257365 4.664333 6.007889 35 H 4.882089 5.286715 6.702712 6.299725 7.006801 36 H 1.085501 2.132712 4.487613 3.914821 4.949141 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298312 4.843648 2.718545 2.735317 2.162842 39 H 8.231108 6.870130 5.065362 4.654247 3.406312 40 H 6.949336 6.155248 5.899432 4.635147 3.406689 41 H 4.468845 3.733020 4.043199 2.677205 2.147321 42 H 2.751394 4.143583 6.476991 6.201774 7.348568 43 H 3.087649 4.117417 6.093169 6.141811 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915074 13.234431 13.614935 12.740928 11.365926 33 H 11.059548 12.181581 12.161580 11.015696 9.766448 34 H 6.925279 8.205054 8.662660 7.960889 6.634029 35 H 8.108865 8.964865 8.854998 7.867088 6.880751 36 H 6.273109 7.337228 7.316507 6.226987 4.935295 37 H 2.908850 4.244462 5.283933 5.315332 4.317327 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615698 9.730537 9.748897 8.657790 7.388444 43 H 8.523852 9.739728 9.983872 9.070067 7.753036 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058764 5.528108 6.131059 0.000000 35 H 9.979525 7.856270 7.020234 4.186050 0.000000 36 H 8.635682 6.862987 4.858765 3.969439 5.130720 37 H 6.626190 9.746405 9.768496 4.951865 7.500186 38 H 4.586269 11.770385 11.275328 6.808581 8.466432 39 H 2.674212 14.048102 13.162828 8.982057 9.872218 40 H 2.674195 13.215016 11.195970 8.583385 8.043708 41 H 4.599858 10.737627 8.880365 6.245633 6.217216 42 H 11.057520 5.194269 2.568165 4.799991 6.248264 43 H 11.346357 4.809670 3.514612 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626487 2.240995 0.000000 39 H 8.338388 4.694445 2.459315 0.000000 40 H 6.546139 6.338408 4.959185 4.301993 0.000000 41 H 4.126990 4.792732 4.296607 4.958212 2.482295 42 H 2.485796 7.482427 8.850104 10.701334 8.920673 43 H 3.242062 6.968857 8.560469 10.613146 9.504469 41 42 43 41 H 0.000000 42 H 6.565484 0.000000 43 H 7.117909 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050131036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000036 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2073 302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2836 2684. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000110 -0.000001069 2 9 0.000000156 0.000001447 -0.000000074 3 9 0.000000164 0.000001259 0.000001047 4 8 0.000000087 0.000000745 -0.000000824 5 1 0.000000098 0.000001279 -0.000000904 6 7 0.000000376 0.000002487 0.000000218 7 7 0.000000210 0.000001869 -0.000000514 8 7 0.000000303 0.000001547 -0.000000023 9 7 -0.000000115 -0.000000694 0.000000032 10 7 -0.000000546 -0.000003639 0.000000737 11 6 0.000000430 0.000002553 -0.000000492 12 6 0.000000288 0.000002046 0.000000280 13 6 0.000000164 0.000000952 0.000000018 14 6 0.000000131 0.000000981 -0.000000132 15 6 -0.000000040 0.000000871 0.000000174 16 6 0.000000233 0.000001034 -0.000000113 17 6 0.000000296 0.000001121 0.000000197 18 6 0.000000213 0.000001381 0.000000817 19 6 0.000000415 0.000001081 0.000001167 20 6 0.000000294 0.000001143 0.000000721 21 6 0.000000085 0.000000249 0.000000133 22 6 -0.000000053 -0.000000288 -0.000000397 23 6 -0.000000219 -0.000000793 -0.000000933 24 6 -0.000000186 -0.000001050 -0.000000401 25 6 -0.000000243 -0.000001632 -0.000000244 26 6 -0.000000352 -0.000002034 -0.000000525 27 6 -0.000000354 -0.000002400 -0.000000318 28 6 -0.000000429 -0.000002578 0.000000400 29 6 -0.000000424 -0.000002402 0.000000738 30 6 -0.000000276 -0.000001698 0.000000453 31 6 -0.000000351 -0.000003452 0.000000013 32 1 0.000000367 0.000002798 -0.000000682 33 1 0.000000351 0.000001826 0.000000806 34 1 0.000000103 0.000001043 -0.000000597 35 1 0.000000188 0.000001133 0.000001085 36 1 0.000000024 0.000000057 0.000000437 37 1 -0.000000252 -0.000001041 -0.000001382 38 1 -0.000000337 -0.000001944 -0.000001065 39 1 -0.000000442 -0.000002873 -0.000000695 40 1 -0.000000320 -0.000002422 0.000001059 41 1 -0.000000199 -0.000001445 0.000000686 42 1 0.000000160 0.000000830 0.000000458 43 1 0.000000076 0.000000764 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000054 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 68 73 DE= 1.27D-11 DEPred=-9.45D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00147 0.00285 0.00358 0.00795 Eigenvalues --- 0.01202 0.01372 0.01557 0.01647 0.01784 Eigenvalues --- 0.01809 0.01885 0.01942 0.02005 0.02058 Eigenvalues --- 0.02096 0.02145 0.02147 0.02174 0.02181 Eigenvalues --- 0.02196 0.02205 0.02226 0.02247 0.02367 Eigenvalues --- 0.02458 0.02511 0.02551 0.02609 0.02758 Eigenvalues --- 0.03218 0.03288 0.04269 0.05151 0.05736 Eigenvalues --- 0.05916 0.05988 0.06715 0.06769 0.07394 Eigenvalues --- 0.07939 0.08425 0.09170 0.09868 0.12497 Eigenvalues --- 0.12970 0.14316 0.15727 0.15915 0.15981 Eigenvalues --- 0.15999 0.16007 0.16013 0.16043 0.16152 Eigenvalues --- 0.16380 0.16901 0.17994 0.19404 0.21167 Eigenvalues --- 0.22010 0.22331 0.22824 0.22905 0.23806 Eigenvalues --- 0.23956 0.24258 0.24594 0.24812 0.25045 Eigenvalues --- 0.25218 0.25996 0.27143 0.27956 0.28391 Eigenvalues --- 0.29812 0.30106 0.30730 0.32077 0.32929 Eigenvalues --- 0.33342 0.34172 0.34366 0.34754 0.34991 Eigenvalues --- 0.35007 0.35280 0.35309 0.35344 0.35428 Eigenvalues --- 0.35461 0.35562 0.35601 0.35692 0.35942 Eigenvalues --- 0.36141 0.36691 0.38307 0.40315 0.42029 Eigenvalues --- 0.42529 0.44408 0.45806 0.45968 0.46521 Eigenvalues --- 0.46758 0.47887 0.48122 0.49690 0.50562 Eigenvalues --- 0.50753 0.51432 0.52052 0.52174 0.53581 Eigenvalues --- 0.54978 0.55444 0.56925 0.58693 0.61770 Eigenvalues --- 0.64926 0.67745 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.41292446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24577 0.75423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 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1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 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0.00000 -0.86411 D37 2.91928 0.00000 -0.00000 0.00000 0.00000 2.91928 D38 1.61520 -0.00000 -0.00000 0.00000 0.00000 1.61520 D39 -0.03992 -0.00000 -0.00000 -0.00000 -0.00000 -0.03993 D40 -2.56012 -0.00000 0.00000 0.00000 0.00000 -2.56012 D41 2.45096 -0.00000 0.00000 -0.00000 -0.00000 2.45096 D42 -0.06924 -0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 0.00000 -0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 0.00000 -0.00000 0.00000 0.00000 0.19806 D47 -2.87008 0.00000 0.00000 0.00000 0.00000 -2.87008 D48 0.28659 0.00000 -0.00000 0.00000 0.00000 0.28659 D49 -0.28106 -0.00000 -0.00000 0.00000 -0.00000 -0.28106 D50 2.87561 -0.00000 -0.00000 0.00000 -0.00000 2.87561 D51 2.29942 0.00000 -0.00000 0.00000 0.00000 2.29942 D52 -0.82709 -0.00000 -0.00000 0.00000 0.00000 -0.82709 D53 0.06213 0.00000 0.00000 -0.00000 -0.00000 0.06213 D54 3.06653 0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 0.00000 0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 0.00000 -0.00000 -0.00000 1.22941 D58 -2.04937 -0.00000 0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 0.00000 -0.00000 -0.00000 0.50801 D69 0.50609 -0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 0.00000 -0.00000 2.65605 D73 2.74674 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0.00000 -0.00000 0.00000 0.00484 D92 -3.13113 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.333014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300927 7.296891 2 9 0 -1.111844 7.920872 3.842889 3 9 0 3.888534 9.620323 3.883637 4 8 0 3.115302 5.624538 4.903757 5 1 0 3.257236 5.387640 3.965620 6 7 0 5.256030 7.457448 0.950122 7 7 0 4.349320 6.053443 2.457858 8 7 0 4.951163 7.088698 3.082002 9 7 0 2.054266 7.542678 8.479327 10 7 0 -0.391017 9.413504 15.446504 11 6 0 4.555396 6.320519 1.180824 12 6 0 5.483272 7.914968 2.169700 13 6 0 4.939546 7.173741 4.534410 14 6 0 3.539843 6.927042 5.063274 15 6 0 2.419479 8.005370 4.927429 16 6 0 1.063621 7.509122 4.595368 17 6 0 0.117122 8.359812 4.155090 18 6 0 0.345504 9.791152 4.256639 19 6 0 1.633107 10.179864 4.202757 20 6 0 2.658685 9.344421 4.365314 21 6 0 3.075546 7.577841 6.296613 22 6 0 2.296291 6.917809 7.364835 23 6 0 1.009161 5.522544 8.872338 24 6 0 1.323806 6.765002 9.351216 25 6 0 0.953310 7.318349 10.667588 26 6 0 0.295829 6.536074 11.626624 27 6 0 -0.053143 7.070053 12.856688 28 6 0 0.257724 8.404740 13.144182 29 6 0 0.917559 9.195923 12.197666 30 6 0 1.260863 8.651217 10.969332 31 6 0 -0.101661 8.963467 14.419480 32 1 0 4.187268 5.673316 0.398026 33 1 0 6.011082 8.818773 2.437572 34 1 0 0.834588 6.458316 4.722754 35 1 0 -0.486006 10.427071 4.555336 36 1 0 3.702743 8.371896 6.689567 37 1 0 0.445229 4.733795 9.348273 38 1 0 0.056491 5.499035 11.418386 39 1 0 -0.561470 6.461201 13.595676 40 1 0 1.156023 10.228410 12.427128 41 1 0 1.771354 9.254542 10.228325 42 1 0 5.326024 8.148706 4.820255 43 1 0 5.584863 6.391836 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701065 5.051850 4.280288 0.977940 0.000000 6 N 7.612980 7.009471 3.892761 4.855255 4.168034 7 N 5.593324 5.935479 3.868824 2.772937 1.977191 8 N 5.646165 6.166970 2.860231 2.972026 2.558079 9 N 2.567003 5.627063 5.366704 4.194015 5.144402 10 N 9.353226 11.721409 12.331149 11.738827 12.701498 11 C 6.848711 6.462610 4.317246 4.051973 3.211007 12 C 6.916545 6.804054 2.896378 4.281170 3.816799 13 C 4.688269 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480543 2.911945 16 C 3.537602 2.338463 3.597759 2.802884 3.115962 17 C 4.644145 1.341826 3.985740 4.126900 4.327819 18 C 5.576651 2.406865 3.566704 5.044920 5.287135 19 C 5.777360 3.573137 2.345607 4.841415 5.065514 20 C 5.095839 4.064026 1.349320 3.786284 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203673 22 C 1.743720 5.002562 4.685889 2.898316 3.849610 23 C 1.714040 5.962046 7.068926 4.493981 5.398881 24 C 2.543265 6.132707 6.680203 4.928489 5.885569 25 C 3.989078 7.155726 7.741875 6.384744 7.345209 26 C 4.700822 8.030302 9.076011 7.346922 8.293360 27 C 6.077130 9.115554 10.127011 8.682032 9.635363 28 C 6.764203 9.414027 10.020884 9.154227 10.116618 29 C 6.302430 8.691751 8.839111 8.413440 9.367160 30 C 4.986015 7.546479 7.619115 7.027869 7.980503 31 C 8.197753 10.675756 11.285261 10.585192 11.547811 32 H 7.361126 6.708142 5.274238 4.631749 3.697877 33 H 7.418476 7.315546 2.690501 4.966965 4.657388 34 H 2.936950 2.588789 4.475376 2.435078 2.754782 35 H 6.192173 2.679606 4.498735 6.012914 6.305195 36 H 3.745123 5.611350 3.076741 3.328991 4.064991 37 H 2.444168 6.549137 8.099182 5.260840 6.108015 38 H 4.422167 8.038561 9.404362 7.198088 8.111776 39 H 6.774813 9.876761 11.140301 9.474604 10.415039 40 H 7.130249 9.173719 8.990419 9.035238 9.972225 41 H 4.923399 7.131992 6.698606 6.582868 7.508812 42 H 5.270588 6.515620 2.260374 3.356440 3.554401 43 H 4.715353 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142412 0.000000 10 N 15.679937 14.229045 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412436 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901359 12.349302 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915813 3.692301 3.264248 3.600477 10.978737 16 C 5.555789 4.181360 4.192853 4.008446 11.112596 17 C 6.123272 5.109934 5.112260 4.808248 11.351850 18 C 6.363371 5.765121 5.467643 5.080019 11.220435 19 C 5.578239 5.239258 4.671283 5.041941 11.450164 20 C 4.687260 4.162591 3.462749 4.531744 11.493400 21 C 5.775290 4.322305 3.753787 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251487 7.177757 2.308169 7.766578 24 C 9.301626 7.561642 7.250209 1.377876 6.863507 25 C 10.628354 8.973992 8.577685 2.459861 5.388407 26 C 11.808481 10.036433 9.746183 3.743105 4.831444 27 C 13.042382 11.338026 10.981253 4.881172 3.508998 28 C 13.212703 11.681920 11.180688 5.072631 2.595989 29 C 12.179979 10.794258 10.188507 4.225088 3.509226 30 C 10.852236 9.419776 8.847020 2.838745 4.832686 31 C 14.573832 13.090450 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897471 4.200835 4.476118 4.095766 11.190803 35 H 7.401838 6.848971 6.548148 5.492759 10.938642 36 H 6.015825 4.868331 4.027366 2.570664 9.722539 37 H 10.054404 8.028774 8.069396 3.351700 7.732232 38 H 11.851378 9.951221 9.796945 4.099470 5.634631 39 H 13.955138 12.179209 11.887818 5.847111 3.488654 40 H 12.498399 11.270042 10.563724 4.858511 3.489131 41 H 10.072615 8.790512 8.116157 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132661 43 H 4.146389 2.796537 2.086435 5.127379 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516485 0.000000 15 C 4.630110 4.123114 2.682687 1.560916 0.000000 16 C 5.026369 5.057855 3.890886 2.586393 1.481512 17 C 5.718675 5.738922 4.980604 3.820032 2.454177 18 C 6.263316 5.854233 5.294640 4.365499 2.817862 19 C 5.706697 4.907835 4.480994 3.867425 2.423212 20 C 4.783563 3.852577 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577298 22 C 6.610772 6.175808 3.881186 2.616044 2.671874 23 C 8.507169 8.406349 6.082104 4.783924 4.869879 24 C 8.797502 8.378409 6.036742 4.829443 4.723229 25 C 10.196538 9.648348 7.316206 6.184789 5.964149 26 C 11.282957 10.874020 8.501190 7.331715 7.179689 27 C 12.574826 12.065550 9.705566 8.582966 8.358339 28 C 12.881610 12.164928 9.877398 8.846296 8.505745 29 C 11.952933 11.092641 8.887694 7.932448 7.518612 30 C 10.587776 9.787969 7.558034 6.561102 6.185798 31 C 14.280594 13.503627 11.239729 10.244324 9.867782 32 H 1.080353 3.137429 4.463952 4.873964 5.392499 33 H 3.152731 1.080371 2.872463 4.071852 4.445292 34 H 5.138936 5.500017 4.171089 2.766598 2.224218 35 H 7.325765 6.901753 6.326231 5.358699 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279999 9.329182 7.023211 5.722603 5.843348 38 H 11.212612 10.992037 8.604533 7.386501 7.348329 39 H 13.428726 13.007893 10.624286 9.478379 9.295645 40 H 12.381709 11.370661 9.270440 8.414747 7.923617 41 H 9.910432 8.972972 6.840164 5.934860 5.484523 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088539 4.138914 4.660746 4.591247 3.875165 23 C 4.716134 5.576580 6.321877 6.624569 6.135221 24 C 4.820736 5.567694 6.005778 6.185756 5.770140 25 C 6.076217 6.648044 6.898149 7.102425 6.836076 26 C 7.139669 7.692969 8.056965 8.377310 8.136125 27 C 8.348015 8.798311 9.029072 9.349059 9.199468 28 C 8.633297 8.990303 8.995458 9.219101 9.149652 29 C 7.788553 8.125442 7.983824 8.086948 8.024918 30 C 6.478480 6.915703 6.870050 6.947077 6.785831 31 C 9.999309 10.284453 10.206290 10.434102 10.433164 32 H 5.544820 6.156206 6.826757 6.427183 5.617201 33 H 5.554155 6.156239 6.029369 4.912749 3.902699 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727273 37 H 5.538497 6.342302 7.177154 7.585977 7.140528 38 H 7.183894 7.806611 8.354425 8.744209 8.444184 39 H 9.205683 9.653490 9.956344 10.337870 10.192250 40 H 8.290930 8.543862 8.222228 8.238340 8.248169 41 H 5.939493 6.357767 6.162957 6.097771 5.930459 42 H 4.315985 5.255442 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792419 29 C 6.488261 5.517876 4.955796 3.765195 2.422334 30 C 5.126356 4.131491 3.774829 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297338 7.325365 9.051908 9.463128 10.891672 33 H 5.004945 6.456876 8.791504 8.601569 9.775760 34 H 2.958422 3.054227 4.257369 4.664338 6.007896 35 H 4.882090 5.286717 6.702717 6.299733 7.006812 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213077 2.945956 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654246 3.406312 40 H 6.949339 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201773 7.348566 43 H 3.087649 4.117416 6.093168 6.141809 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234433 13.614936 12.740928 11.365925 33 H 11.059543 12.181577 12.161580 11.015700 9.766452 34 H 6.925296 8.205070 8.662666 7.960885 6.634023 35 H 8.108899 8.964898 8.855012 7.867079 6.880738 36 H 6.273104 7.337224 7.316507 6.226991 4.935300 37 H 2.908851 4.244462 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615689 9.730529 9.748896 8.657795 7.388451 43 H 8.523837 9.739715 9.983869 9.070075 7.753045 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058770 5.528106 6.131060 0.000000 35 H 9.979539 7.856264 7.020234 4.186050 0.000000 36 H 8.635682 6.862987 4.858764 3.969440 5.130721 37 H 6.626187 9.746408 9.768497 4.951868 7.500189 38 H 4.586269 11.770387 11.275319 6.808608 8.466481 39 H 2.674212 14.048105 13.162822 8.982079 9.872263 40 H 2.674194 13.215015 11.195977 8.583374 8.043683 41 H 4.599858 10.737625 8.880373 6.245616 6.217178 42 H 11.057519 5.194269 2.568165 4.799992 6.248265 43 H 11.346354 4.809671 3.514611 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626478 2.241000 0.000000 39 H 8.338382 4.694445 2.459316 0.000000 40 H 6.546146 6.338404 4.959185 4.301993 0.000000 41 H 4.127001 4.792729 4.296607 4.958212 2.482295 42 H 2.485797 7.482427 8.850089 10.701321 8.920684 43 H 3.242063 6.968856 8.560444 10.613127 9.504484 41 42 43 41 H 0.000000 42 H 6.565499 0.000000 43 H 7.117929 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048442594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000028 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1782 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2484 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000102 -0.000000150 -0.000001043 2 9 0.000000286 0.000001465 -0.000000062 3 9 0.000000317 0.000001287 0.000000978 4 8 0.000000099 0.000000797 -0.000000796 5 1 0.000000112 0.000001276 -0.000000893 6 7 0.000000391 0.000002536 0.000000132 7 7 0.000000266 0.000001918 -0.000000511 8 7 0.000000230 0.000001552 -0.000000017 9 7 -0.000000090 -0.000000638 -0.000000050 10 7 -0.000000512 -0.000003692 0.000000616 11 6 0.000000343 0.000002455 -0.000000402 12 6 0.000000320 0.000002015 0.000000385 13 6 0.000000170 0.000000948 -0.000000028 14 6 0.000000133 0.000000890 -0.000000182 15 6 0.000000137 0.000000746 0.000000178 16 6 0.000000132 0.000001072 -0.000000122 17 6 0.000000137 0.000001344 0.000000193 18 6 0.000000244 0.000001203 0.000000855 19 6 0.000000090 0.000001280 0.000001089 20 6 0.000000305 0.000001073 0.000000907 21 6 0.000000042 0.000000222 0.000000050 22 6 -0.000000056 -0.000000225 -0.000000272 23 6 -0.000000208 -0.000000878 -0.000001017 24 6 -0.000000156 -0.000001063 -0.000000452 25 6 -0.000000270 -0.000001624 -0.000000180 26 6 -0.000000383 -0.000002045 -0.000000548 27 6 -0.000000422 -0.000002572 -0.000000401 28 6 -0.000000397 -0.000002682 0.000000245 29 6 -0.000000295 -0.000002296 0.000000620 30 6 -0.000000220 -0.000001710 0.000000413 31 6 -0.000000477 -0.000003244 0.000000473 32 1 0.000000382 0.000002801 -0.000000704 33 1 0.000000351 0.000001863 0.000000804 34 1 0.000000112 0.000000993 -0.000000579 35 1 0.000000278 0.000001078 0.000001052 36 1 0.000000032 0.000000061 0.000000440 37 1 -0.000000248 -0.000001017 -0.000001381 38 1 -0.000000371 -0.000001914 -0.000001072 39 1 -0.000000489 -0.000002859 -0.000000685 40 1 -0.000000285 -0.000002403 0.000001099 41 1 -0.000000166 -0.000001459 0.000000704 42 1 0.000000159 0.000000828 0.000000462 43 1 0.000000082 0.000000770 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000022 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 68 74 DE= -2.32D-11 DEPred=-2.33D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00209 0.00279 0.00358 0.00796 Eigenvalues --- 0.01198 0.01439 0.01564 0.01680 0.01758 Eigenvalues --- 0.01809 0.01880 0.01912 0.02006 0.02063 Eigenvalues --- 0.02095 0.02141 0.02150 0.02169 0.02184 Eigenvalues --- 0.02195 0.02205 0.02214 0.02250 0.02372 Eigenvalues --- 0.02460 0.02504 0.02553 0.02594 0.02752 Eigenvalues --- 0.03224 0.03327 0.04221 0.05232 0.05741 Eigenvalues --- 0.05926 0.05993 0.06583 0.06727 0.07404 Eigenvalues --- 0.07782 0.08534 0.09196 0.10222 0.12646 Eigenvalues --- 0.13015 0.14603 0.15780 0.15895 0.15970 Eigenvalues --- 0.15997 0.16006 0.16007 0.16043 0.16142 Eigenvalues --- 0.16506 0.16965 0.18040 0.19591 0.21033 Eigenvalues --- 0.22000 0.22387 0.22849 0.22860 0.23810 Eigenvalues --- 0.23987 0.24256 0.24611 0.24854 0.25047 Eigenvalues --- 0.25256 0.26036 0.27186 0.27963 0.28408 Eigenvalues --- 0.29854 0.30180 0.30774 0.32114 0.32889 Eigenvalues --- 0.33316 0.34191 0.34351 0.34750 0.34981 Eigenvalues --- 0.35017 0.35279 0.35330 0.35355 0.35430 Eigenvalues --- 0.35462 0.35567 0.35612 0.35687 0.35946 Eigenvalues --- 0.36137 0.36530 0.38404 0.40296 0.42016 Eigenvalues --- 0.42529 0.44137 0.45805 0.46059 0.46606 Eigenvalues --- 0.46727 0.47901 0.48066 0.49759 0.50256 Eigenvalues --- 0.50906 0.51732 0.52010 0.52388 0.53873 Eigenvalues --- 0.55005 0.55672 0.56926 0.58803 0.61813 Eigenvalues --- 0.65025 0.68169 1.29985 Eigenvalue 1 is 6.82D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50460 0.50164 0.48129 0.47833 0.06238 D92 D90 D4 D99 D84 1 0.06213 0.05919 -0.05039 -0.04805 0.04000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.09933114D-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: 0.78211 0.21789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 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-0.00000 0.00000 3.06653 D55 -2.48426 -0.00000 0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22941 0.00000 0.00000 -0.00000 0.00000 1.22941 D58 -2.04937 -0.00000 0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 -0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01178 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 -0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.032763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646959 5.300927 7.296890 2 9 0 -1.111844 7.920866 3.842888 3 9 0 3.888532 9.620324 3.883637 4 8 0 3.115305 5.624538 4.903758 5 1 0 3.257239 5.387640 3.965621 6 7 0 5.256028 7.457450 0.950121 7 7 0 4.349322 6.053444 2.457859 8 7 0 4.951163 7.088700 3.082002 9 7 0 2.054267 7.542679 8.479327 10 7 0 -0.391015 9.413504 15.446505 11 6 0 4.555397 6.320519 1.180825 12 6 0 5.483271 7.914971 2.169700 13 6 0 4.939546 7.173743 4.534410 14 6 0 3.539844 6.927043 5.063275 15 6 0 2.419479 8.005369 4.927429 16 6 0 1.063621 7.509119 4.595368 17 6 0 0.117122 8.359808 4.155090 18 6 0 0.345501 9.791149 4.256638 19 6 0 1.633104 10.179862 4.202756 20 6 0 2.658683 9.344421 4.365314 21 6 0 3.075546 7.577842 6.296613 22 6 0 2.296292 6.917810 7.364835 23 6 0 1.009162 5.522545 8.872337 24 6 0 1.323807 6.765002 9.351216 25 6 0 0.953311 7.318349 10.667588 26 6 0 0.295821 6.536077 11.626621 27 6 0 -0.053150 7.070056 12.856685 28 6 0 0.257725 8.404741 13.144182 29 6 0 0.917568 9.195920 12.197670 30 6 0 1.260871 8.651214 10.969336 31 6 0 -0.101660 8.963467 14.419481 32 1 0 4.187269 5.673315 0.398028 33 1 0 6.011078 8.818777 2.437571 34 1 0 0.834590 6.458313 4.722754 35 1 0 -0.486009 10.427066 4.555334 36 1 0 3.702741 8.371898 6.689567 37 1 0 0.445230 4.733795 9.348272 38 1 0 0.056475 5.499040 11.418380 39 1 0 -0.561484 6.461207 13.595671 40 1 0 1.156039 10.228405 12.427135 41 1 0 1.771369 9.254537 10.228331 42 1 0 5.326024 8.148709 4.820255 43 1 0 5.584864 6.391840 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701064 5.051850 4.280289 0.977940 0.000000 6 N 7.612979 7.009469 3.892761 4.855255 4.168034 7 N 5.593324 5.935478 3.868825 2.772937 1.977191 8 N 5.646165 6.166969 2.860232 2.972026 2.558079 9 N 2.567003 5.627064 5.366703 4.194014 5.144402 10 N 9.353226 11.721412 12.331148 11.738827 12.701497 11 C 6.848711 6.462609 4.317247 4.051973 3.211007 12 C 6.916545 6.804052 2.896378 4.281170 3.816798 13 C 4.688270 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480543 2.911945 16 C 3.537601 2.338463 3.597759 2.802884 3.115961 17 C 4.644143 1.341826 3.985740 4.126901 4.327819 18 C 5.576649 2.406865 3.566704 5.044920 5.287135 19 C 5.777358 3.573137 2.345608 4.841415 5.065515 20 C 5.095838 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203673 22 C 1.743720 5.002562 4.685889 2.898316 3.849610 23 C 1.714040 5.962045 7.068925 4.493981 5.398881 24 C 2.543265 6.132707 6.680202 4.928489 5.885568 25 C 3.989078 7.155727 7.741874 6.384744 7.345209 26 C 4.700822 8.030296 9.076009 7.346923 8.293360 27 C 6.077130 9.115550 10.127009 8.682032 9.635363 28 C 6.764203 9.414028 10.020883 9.154227 10.116618 29 C 6.302430 8.691758 8.839111 8.413439 9.367160 30 C 4.986015 7.546486 7.619114 7.027868 7.980503 31 C 8.197753 10.675758 11.285260 10.585192 11.547810 32 H 7.361125 6.708141 5.274240 4.631748 3.697876 33 H 7.418476 7.315544 2.690500 4.966965 4.657388 34 H 2.936948 2.588789 4.475376 2.435078 2.754782 35 H 6.192171 2.679605 4.498735 6.012914 6.305195 36 H 3.745123 5.611350 3.076740 3.328991 4.064991 37 H 2.444168 6.549135 8.099181 5.260839 6.108015 38 H 4.422167 8.038550 9.404360 7.198089 8.111776 39 H 6.774814 9.876754 11.140299 9.474605 10.415039 40 H 7.130249 9.173730 8.990419 9.035237 9.972224 41 H 4.923399 7.132004 6.698606 6.582867 7.508811 42 H 5.270588 6.515620 2.260373 3.356439 3.554401 43 H 4.715355 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613862 6.142411 0.000000 10 N 15.679936 14.229045 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190831 14.595423 13 C 3.609401 2.432180 1.454941 4.901359 12.349301 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915812 3.692301 3.264247 3.600478 10.978737 16 C 5.555787 4.181359 4.192853 4.008446 11.112597 17 C 6.123270 5.109934 5.112259 4.808249 11.351852 18 C 6.363370 5.765121 5.467643 5.080019 11.220437 19 C 5.578238 5.239259 4.671283 5.041941 11.450164 20 C 4.687259 4.162592 3.462749 4.531743 11.493399 21 C 5.775289 4.322305 3.753787 2.410081 9.955261 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766578 24 C 9.301625 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973992 8.577685 2.459861 5.388407 26 C 11.808481 10.036433 9.746184 3.743105 4.831444 27 C 13.042381 11.338026 10.981253 4.881173 3.508998 28 C 13.212702 11.681920 11.180688 5.072631 2.595989 29 C 12.179978 10.794258 10.188506 4.225088 3.509226 30 C 10.852235 9.419776 8.847018 2.838745 4.832686 31 C 14.573831 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168066 33 H 2.153095 3.226285 2.128820 7.334002 14.511129 34 H 5.897469 4.200834 4.476118 4.095766 11.190804 35 H 7.401836 6.848971 6.548148 5.492760 10.938644 36 H 6.015825 4.868331 4.027366 2.570664 9.722538 37 H 10.054403 8.028773 8.069396 3.351700 7.732233 38 H 11.851377 9.951222 9.796947 4.099471 5.634631 39 H 13.955137 12.179209 11.887819 5.847111 3.488654 40 H 12.498397 11.270040 10.563722 4.858511 3.489131 41 H 10.072614 8.790510 8.116154 2.463637 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132660 43 H 4.146389 2.796536 2.086435 5.127379 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123113 2.682687 1.560916 0.000000 16 C 5.026368 5.057854 3.890886 2.586393 1.481512 17 C 5.718674 5.738920 4.980604 3.820032 2.454177 18 C 6.263315 5.854231 5.294640 4.365499 2.817863 19 C 5.706697 4.907834 4.480994 3.867426 2.423212 20 C 4.783563 3.852576 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507168 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036743 4.829443 4.723229 25 C 10.196537 9.648347 7.316206 6.184788 5.964149 26 C 11.282956 10.874021 8.501191 7.331715 7.179687 27 C 12.574825 12.065550 9.705567 8.582966 8.358337 28 C 12.881610 12.164927 9.877397 8.846296 8.505745 29 C 11.952932 11.092639 8.887691 7.932448 7.518613 30 C 10.587775 9.787967 7.558032 6.561101 6.185800 31 C 14.280594 13.503626 11.239728 10.244323 9.867783 32 H 1.080353 3.137429 4.463951 4.873964 5.392498 33 H 3.152731 1.080371 2.872464 4.071851 4.445291 34 H 5.138935 5.500015 4.171089 2.766598 2.224218 35 H 7.325764 6.901752 6.326231 5.358699 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279998 9.329182 7.023212 5.722603 5.843348 38 H 11.212611 10.992038 8.604537 7.386502 7.348327 39 H 13.428725 13.007894 10.624288 9.478379 9.295643 40 H 12.381708 11.370659 9.270437 8.414746 7.923620 41 H 9.910431 8.972970 6.840160 5.934858 5.484526 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088539 4.138914 4.660745 4.591247 3.875164 23 C 4.716133 5.576578 6.321875 6.624568 6.135219 24 C 4.820736 5.567694 6.005778 6.185755 5.770140 25 C 6.076218 6.648044 6.898149 7.102424 6.836075 26 C 7.139667 7.692964 8.056960 8.377306 8.136122 27 C 8.348013 8.798307 9.029069 9.349055 9.199465 28 C 8.633297 8.990304 8.995458 9.219101 9.149652 29 C 7.788557 8.125447 7.983830 8.086951 8.024919 30 C 6.478484 6.915709 6.870056 6.947080 6.785832 31 C 9.999310 10.284454 10.206291 10.434102 10.433163 32 H 5.544819 6.156205 6.826757 6.427183 5.617201 33 H 5.554154 6.156237 6.029367 4.912748 3.902698 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727272 37 H 5.538495 6.342300 7.177152 7.585976 7.140526 38 H 7.183888 7.806603 8.354416 8.744202 8.444180 39 H 9.205679 9.653484 9.956338 10.337865 10.192246 40 H 8.290936 8.543871 8.222237 8.238346 8.248171 41 H 5.939500 6.357778 6.162968 6.097778 5.930462 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131490 3.774829 2.485975 1.400777 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891671 33 H 5.004945 6.456876 8.791503 8.601569 9.775760 34 H 2.958422 3.054227 4.257368 4.664338 6.007896 35 H 4.882091 5.286717 6.702715 6.299732 7.006812 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870130 5.065362 4.654247 3.406312 40 H 6.949338 6.155249 5.899430 4.635147 3.406689 41 H 4.468847 3.733022 4.043197 2.677205 2.147321 42 H 2.751394 4.143583 6.476991 6.201773 7.348566 43 H 3.087649 4.117416 6.093169 6.141809 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234432 13.614935 12.740928 11.365925 33 H 11.059544 12.181577 12.161579 11.015698 9.766450 34 H 6.925294 8.205069 8.662667 7.960889 6.634027 35 H 8.108893 8.964894 8.855013 7.867086 6.880746 36 H 6.273105 7.337224 7.316507 6.226989 4.935298 37 H 2.908851 4.244462 5.283931 5.315330 4.317325 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615691 9.730530 9.748895 8.657793 7.388449 43 H 8.523840 9.739717 9.983869 9.070072 7.753042 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058771 5.528104 6.131059 0.000000 35 H 9.979541 7.856264 7.020232 4.186049 0.000000 36 H 8.635681 6.862987 4.858764 3.969440 5.130721 37 H 6.626188 9.746406 9.768497 4.951867 7.500187 38 H 4.586269 11.770386 11.275321 6.808603 8.466471 39 H 2.674212 14.048104 13.162822 8.982076 9.872255 40 H 2.674194 13.215015 11.195974 8.583380 8.043695 41 H 4.599858 10.737625 8.880370 6.245623 6.217192 42 H 11.057518 5.194269 2.568165 4.799992 6.248266 43 H 11.346353 4.809671 3.514612 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626480 2.240999 0.000000 39 H 8.338383 4.694445 2.459316 0.000000 40 H 6.546144 6.338405 4.959185 4.301993 0.000000 41 H 4.126997 4.792729 4.296607 4.958212 2.482295 42 H 2.485797 7.482428 8.850092 10.701324 8.920680 43 H 3.242063 6.968857 8.560450 10.613131 9.504479 41 42 43 41 H 0.000000 42 H 6.565495 0.000000 43 H 7.117923 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049137116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000123 -0.000001005 2 9 0.000000310 0.000001470 -0.000000041 3 9 0.000000369 0.000001315 0.000000971 4 8 0.000000081 0.000000844 -0.000000829 5 1 0.000000114 0.000001276 -0.000000884 6 7 0.000000424 0.000002536 0.000000055 7 7 0.000000278 0.000002004 -0.000000511 8 7 0.000000228 0.000001517 -0.000000056 9 7 -0.000000052 -0.000000638 -0.000000098 10 7 -0.000000522 -0.000003693 0.000000615 11 6 0.000000322 0.000002420 -0.000000377 12 6 0.000000306 0.000001988 0.000000471 13 6 0.000000156 0.000000965 -0.000000046 14 6 0.000000152 0.000000819 -0.000000145 15 6 0.000000138 0.000000703 0.000000269 16 6 0.000000082 0.000001086 -0.000000173 17 6 0.000000177 0.000001392 0.000000152 18 6 0.000000207 0.000001155 0.000000887 19 6 0.000000061 0.000001291 0.000001116 20 6 0.000000265 0.000001061 0.000000830 21 6 0.000000060 0.000000240 0.000000059 22 6 -0.000000078 -0.000000216 -0.000000284 23 6 -0.000000209 -0.000000904 -0.000001009 24 6 -0.000000189 -0.000001093 -0.000000462 25 6 -0.000000275 -0.000001623 -0.000000166 26 6 -0.000000368 -0.000002077 -0.000000498 27 6 -0.000000373 -0.000002535 -0.000000371 28 6 -0.000000402 -0.000002700 0.000000232 29 6 -0.000000360 -0.000002299 0.000000642 30 6 -0.000000242 -0.000001663 0.000000408 31 6 -0.000000459 -0.000003250 0.000000445 32 1 0.000000377 0.000002810 -0.000000716 33 1 0.000000359 0.000001859 0.000000796 34 1 0.000000120 0.000000992 -0.000000578 35 1 0.000000310 0.000001074 0.000001048 36 1 0.000000033 0.000000058 0.000000442 37 1 -0.000000244 -0.000001018 -0.000001373 38 1 -0.000000329 -0.000001929 -0.000001064 39 1 -0.000000448 -0.000002872 -0.000000680 40 1 -0.000000321 -0.000002396 0.000001074 41 1 -0.000000199 -0.000001449 0.000000682 42 1 0.000000158 0.000000825 0.000000467 43 1 0.000000080 0.000000778 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 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 68 75 DE= 1.14D-11 DEPred=-2.03D-12 R=-5.59D+00 Trust test=-5.59D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00021 0.00153 0.00279 0.00395 0.00768 Eigenvalues --- 0.01164 0.01397 0.01561 0.01646 0.01795 Eigenvalues --- 0.01810 0.01887 0.01930 0.02002 0.02058 Eigenvalues --- 0.02095 0.02144 0.02146 0.02173 0.02182 Eigenvalues --- 0.02197 0.02206 0.02227 0.02248 0.02365 Eigenvalues --- 0.02469 0.02507 0.02549 0.02600 0.02758 Eigenvalues --- 0.03228 0.03284 0.04314 0.05163 0.05722 Eigenvalues --- 0.05902 0.05982 0.06719 0.06771 0.07402 Eigenvalues --- 0.07869 0.08464 0.09166 0.09971 0.12460 Eigenvalues --- 0.12972 0.14156 0.15702 0.15911 0.15982 Eigenvalues --- 0.15999 0.16007 0.16011 0.16037 0.16173 Eigenvalues --- 0.16368 0.16894 0.18011 0.19369 0.21139 Eigenvalues --- 0.22006 0.22366 0.22810 0.22886 0.23791 Eigenvalues --- 0.23947 0.24240 0.24575 0.24830 0.25051 Eigenvalues --- 0.25206 0.26010 0.27211 0.27971 0.28382 Eigenvalues --- 0.29837 0.30094 0.30718 0.32143 0.32857 Eigenvalues --- 0.33314 0.34230 0.34330 0.34740 0.34985 Eigenvalues --- 0.35008 0.35279 0.35293 0.35340 0.35429 Eigenvalues --- 0.35462 0.35569 0.35610 0.35692 0.35941 Eigenvalues --- 0.36141 0.36606 0.38416 0.40221 0.42014 Eigenvalues --- 0.42528 0.44272 0.45725 0.45858 0.46527 Eigenvalues --- 0.46734 0.47900 0.47987 0.49782 0.50206 Eigenvalues --- 0.50754 0.51494 0.52007 0.52183 0.53475 Eigenvalues --- 0.54862 0.55312 0.56843 0.58708 0.61714 Eigenvalues --- 0.64893 0.67711 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.79361291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21339 0.78661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 0.00000 0.00000 0.00000 2.71734 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 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 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0.00000 3.06653 D55 -2.48426 -0.00000 0.00000 -0.00000 0.00000 -2.48426 D56 0.52014 0.00000 0.00000 -0.00000 0.00000 0.52014 D57 1.22941 -0.00000 -0.00000 0.00000 0.00000 1.22941 D58 -2.04937 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 0.00000 -0.00000 0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74674 -0.00000 0.00000 -0.00000 -0.00000 2.74674 D74 -0.25209 -0.00000 -0.00000 0.00000 -0.00000 -0.25209 D75 -0.11271 0.00000 0.00000 0.00000 0.00000 -0.11271 D76 3.01564 0.00000 0.00000 0.00000 0.00000 3.01564 D77 1.20685 0.00000 0.00000 -0.00000 0.00000 1.20685 D78 -1.94798 0.00000 0.00000 0.00000 0.00000 -1.94798 D79 -2.73002 0.00000 0.00000 -0.00000 0.00000 -2.73001 D80 0.39834 0.00000 0.00000 -0.00000 0.00000 0.39834 D81 0.00815 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D84 0.00317 0.00000 0.00000 -0.00000 0.00000 0.00317 D85 -3.06012 0.00000 0.00001 -0.00000 0.00001 -3.06011 D86 0.08279 0.00000 0.00001 -0.00000 0.00001 0.08280 D87 0.08767 0.00000 0.00001 0.00000 0.00001 0.08768 D88 -3.05260 0.00000 0.00001 0.00000 0.00001 -3.05259 D89 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01178 0.00000 0.00000 0.00000 0.00000 0.01178 D91 0.00484 -0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.415589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646960 5.300926 7.296891 2 9 0 -1.111843 7.920870 3.842890 3 9 0 3.888534 9.620324 3.883639 4 8 0 3.115304 5.624537 4.903757 5 1 0 3.257237 5.387640 3.965620 6 7 0 5.256027 7.457450 0.950121 7 7 0 4.349318 6.053445 2.457858 8 7 0 4.951163 7.088699 3.082002 9 7 0 2.054268 7.542678 8.479327 10 7 0 -0.391019 9.413506 15.446502 11 6 0 4.555393 6.320521 1.180823 12 6 0 5.483271 7.914970 2.169700 13 6 0 4.939547 7.173741 4.534409 14 6 0 3.539845 6.927042 5.063274 15 6 0 2.419480 8.005369 4.927430 16 6 0 1.063622 7.509120 4.595369 17 6 0 0.117123 8.359810 4.155092 18 6 0 0.345504 9.791151 4.256642 19 6 0 1.633107 10.179863 4.202760 20 6 0 2.658685 9.344421 4.365316 21 6 0 3.075548 7.577840 6.296613 22 6 0 2.296293 6.917808 7.364835 23 6 0 1.009162 5.522544 8.872338 24 6 0 1.323807 6.765001 9.351216 25 6 0 0.953311 7.318349 10.667588 26 6 0 0.295827 6.536075 11.626623 27 6 0 -0.053146 7.070055 12.856687 28 6 0 0.257723 8.404741 13.144181 29 6 0 0.917561 9.195923 12.197666 30 6 0 1.260865 8.651216 10.969332 31 6 0 -0.101663 8.963469 14.419479 32 1 0 4.187264 5.673319 0.398026 33 1 0 6.011081 8.818774 2.437572 34 1 0 0.834590 6.458315 4.722754 35 1 0 -0.486006 10.427069 4.555338 36 1 0 3.702744 8.371895 6.689567 37 1 0 0.445230 4.733794 9.348272 38 1 0 0.056487 5.499037 11.418385 39 1 0 -0.561475 6.461204 13.595674 40 1 0 1.156026 10.228409 12.427128 41 1 0 1.771358 9.254540 10.228326 42 1 0 5.326025 8.148706 4.820255 43 1 0 5.584864 6.391836 4.943725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138601 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926191 4.195812 0.000000 5 H 3.701064 5.051849 4.280289 0.977940 0.000000 6 N 7.612979 7.009468 3.892761 4.855255 4.168035 7 N 5.593324 5.935476 3.868824 2.772937 1.977191 8 N 5.646165 6.166969 2.860232 2.972026 2.558079 9 N 2.567003 5.627063 5.366702 4.194014 5.144402 10 N 9.353226 11.721406 12.331146 11.738827 12.701497 11 C 6.848711 6.462607 4.317246 4.051973 3.211008 12 C 6.916545 6.804053 2.896378 4.281170 3.816799 13 C 4.688270 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480542 2.911944 16 C 3.537602 2.338463 3.597759 2.802884 3.115961 17 C 4.644144 1.341826 3.985740 4.126901 4.327819 18 C 5.576650 2.406865 3.566704 5.044920 5.287134 19 C 5.777359 3.573137 2.345608 4.841415 5.065515 20 C 5.095839 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002562 4.685889 2.898316 3.849609 23 C 1.714040 5.962045 7.068925 4.493981 5.398881 24 C 2.543265 6.132706 6.680201 4.928489 5.885568 25 C 3.989078 7.155725 7.741873 6.384744 7.345208 26 C 4.700822 8.030298 9.076009 7.346923 8.293360 27 C 6.077130 9.115550 10.127009 8.682032 9.635363 28 C 6.764203 9.414024 10.020881 9.154227 10.116618 29 C 6.302430 8.691750 8.839109 8.413440 9.367160 30 C 4.986015 7.546478 7.619112 7.027868 7.980503 31 C 8.197753 10.675753 11.285258 10.585192 11.547810 32 H 7.361125 6.708138 5.274238 4.631748 3.697877 33 H 7.418477 7.315546 2.690502 4.966965 4.657389 34 H 2.936950 2.588789 4.475376 2.435078 2.754781 35 H 6.192172 2.679605 4.498735 6.012914 6.305195 36 H 3.745123 5.611349 3.076740 3.328991 4.064991 37 H 2.444168 6.549135 8.099181 5.260840 6.108015 38 H 4.422167 8.038556 9.404360 7.198089 8.111776 39 H 6.774814 9.876757 11.140299 9.474605 10.415039 40 H 7.130249 9.173718 8.990416 9.035238 9.972224 41 H 4.923399 7.131992 6.698603 6.582867 7.508811 42 H 5.270588 6.515620 2.260374 3.356439 3.554402 43 H 4.715354 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613861 6.142411 0.000000 10 N 15.679935 14.229044 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412435 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901360 12.349302 14 C 4.488279 2.864719 2.437908 3.775627 11.377417 15 C 4.915811 3.692299 3.264247 3.600477 10.978736 16 C 5.555787 4.181357 4.192852 4.008445 11.112595 17 C 6.123270 5.109932 5.112259 4.808247 11.351847 18 C 6.363370 5.765119 5.467642 5.080017 11.220431 19 C 5.578238 5.239257 4.671283 5.041939 11.450159 20 C 4.687259 4.162590 3.462749 4.531742 11.493397 21 C 5.775289 4.322304 3.753787 2.410080 9.955261 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766578 24 C 9.301625 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973991 8.577685 2.459861 5.388407 26 C 11.808481 10.036432 9.746184 3.743105 4.831444 27 C 13.042381 11.338026 10.981253 4.881172 3.508998 28 C 13.212702 11.681919 11.180688 5.072631 2.595989 29 C 12.179977 10.794257 10.188507 4.225088 3.509226 30 C 10.852235 9.419775 8.847019 2.838745 4.832686 31 C 14.573830 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168065 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897469 4.200832 4.476117 4.095766 11.190802 35 H 7.401836 6.848969 6.548148 5.492758 10.938637 36 H 6.015825 4.868330 4.027366 2.570664 9.722539 37 H 10.054403 8.028773 8.069396 3.351700 7.732232 38 H 11.851377 9.951222 9.796946 4.099470 5.634631 39 H 13.955137 12.179208 11.887819 5.847111 3.488654 40 H 12.498397 11.270040 10.563723 4.858511 3.489131 41 H 10.072613 8.790510 8.116155 2.463637 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132661 43 H 4.146389 2.796537 2.086435 5.127380 12.455922 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630108 4.123113 2.682687 1.560916 0.000000 16 C 5.026366 5.057854 3.890885 2.586393 1.481512 17 C 5.718673 5.738921 4.980604 3.820032 2.454177 18 C 6.263313 5.854232 5.294640 4.365499 2.817862 19 C 5.706696 4.907835 4.480994 3.867426 2.423212 20 C 4.783561 3.852577 3.153216 2.665953 1.471819 21 C 5.471937 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507168 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036743 4.829443 4.723229 25 C 10.196537 9.648347 7.316206 6.184788 5.964148 26 C 11.282956 10.874021 8.501191 7.331715 7.179688 27 C 12.574825 12.065550 9.705567 8.582966 8.358337 28 C 12.881609 12.164927 9.877398 8.846296 8.505744 29 C 11.952931 11.092640 8.887693 7.932448 7.518611 30 C 10.587774 9.787968 7.558034 6.561101 6.185798 31 C 14.280593 13.503626 11.239730 10.244324 9.867781 32 H 1.080353 3.137429 4.463951 4.873963 5.392497 33 H 3.152731 1.080371 2.872463 4.071852 4.445292 34 H 5.138933 5.500015 4.171089 2.766598 2.224218 35 H 7.325762 6.901752 6.326231 5.358699 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279998 9.329182 7.023212 5.722603 5.843348 38 H 11.212611 10.992038 8.604535 7.386501 7.348328 39 H 13.428725 13.007893 10.624287 9.478379 9.295644 40 H 12.381707 11.370659 9.270439 8.414747 7.923617 41 H 9.910430 8.972971 6.840163 5.934859 5.484523 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088539 4.138913 4.660745 4.591246 3.875164 23 C 4.716133 5.576578 6.321875 6.624567 6.135219 24 C 4.820735 5.567693 6.005776 6.185754 5.770139 25 C 6.076216 6.648042 6.898146 7.102422 6.836074 26 C 7.139668 7.692966 8.056960 8.377306 8.136122 27 C 8.348013 8.798307 9.029068 9.349054 9.199465 28 C 8.633295 8.990300 8.995454 9.219097 9.149649 29 C 7.788552 8.125440 7.983822 8.086944 8.024916 30 C 6.478480 6.915702 6.870048 6.947074 6.785829 31 C 9.999307 10.284450 10.206286 10.434097 10.433160 32 H 5.544817 6.156203 6.826754 6.427181 5.617200 33 H 5.554155 6.156238 6.029370 4.912750 3.902699 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390944 4.382291 3.706259 2.727272 37 H 5.538496 6.342300 7.177151 7.585975 7.140526 38 H 7.183892 7.806608 8.354420 8.744205 8.444181 39 H 9.205681 9.653486 9.956339 10.337866 10.192246 40 H 8.290930 8.543861 8.222225 8.238337 8.248166 41 H 5.939494 6.357767 6.162956 6.097769 5.930457 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020295 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400777 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297336 7.325364 9.051907 9.463126 10.891670 33 H 5.004945 6.456876 8.791504 8.601569 9.775760 34 H 2.958422 3.054228 4.257369 4.664338 6.007895 35 H 4.882090 5.286716 6.702714 6.299730 7.006809 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201773 7.348567 43 H 3.087650 4.117417 6.093169 6.141810 7.421073 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915075 13.234431 13.614934 12.740926 11.365923 33 H 11.059544 12.181577 12.161580 11.015699 9.766452 34 H 6.925296 8.205070 8.662666 7.960885 6.634024 35 H 8.108894 8.964892 8.855007 7.867076 6.880736 36 H 6.273104 7.337224 7.316507 6.226990 4.935299 37 H 2.908851 4.244462 5.283931 5.315330 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615690 9.730530 9.748896 8.657795 7.388451 43 H 8.523840 9.739717 9.983871 9.070076 7.753045 31 32 33 34 35 31 C 0.000000 32 H 15.027346 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058769 5.528102 6.131060 0.000000 35 H 9.979534 7.856261 7.020235 4.186049 0.000000 36 H 8.635681 6.862986 4.858765 3.969440 5.130721 37 H 6.626188 9.746406 9.768498 4.951868 7.500186 38 H 4.586269 11.770386 11.275320 6.808607 8.466475 39 H 2.674212 14.048103 13.162822 8.982078 9.872256 40 H 2.674194 13.215013 11.195976 8.583375 8.043681 41 H 4.599858 10.737623 8.880372 6.245617 6.217178 42 H 11.057520 5.194269 2.568165 4.799992 6.248266 43 H 11.346356 4.809671 3.514611 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626478 2.241000 0.000000 39 H 8.338382 4.694446 2.459316 0.000000 40 H 6.546145 6.338405 4.959185 4.301993 0.000000 41 H 4.126999 4.792729 4.296607 4.958212 2.482295 42 H 2.485797 7.482428 8.850090 10.701323 8.920683 43 H 3.242064 6.968858 8.560447 10.613130 9.504484 41 42 43 41 H 0.000000 42 H 6.565498 0.000000 43 H 7.117929 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049919097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3064. 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 4.11D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 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 -0.000000099 -0.000000085 -0.000001000 2 9 0.000000372 0.000001457 -0.000000037 3 9 0.000000401 0.000001331 0.000000979 4 8 0.000000076 0.000000877 -0.000000821 5 1 0.000000130 0.000001270 -0.000000885 6 7 0.000000438 0.000002576 0.000000012 7 7 0.000000385 0.000002007 -0.000000494 8 7 0.000000172 0.000001525 -0.000000111 9 7 -0.000000008 -0.000000626 -0.000000137 10 7 -0.000000489 -0.000003699 0.000000666 11 6 0.000000325 0.000002319 -0.000000321 12 6 0.000000245 0.000002024 0.000000543 13 6 0.000000158 0.000000974 -0.000000086 14 6 0.000000170 0.000000761 -0.000000134 15 6 0.000000158 0.000000667 0.000000326 16 6 0.000000003 0.000001101 -0.000000193 17 6 0.000000154 0.000001461 0.000000141 18 6 0.000000196 0.000001072 0.000000887 19 6 -0.000000004 0.000001308 0.000001082 20 6 0.000000283 0.000001099 0.000000836 21 6 0.000000038 0.000000238 0.000000063 22 6 -0.000000090 -0.000000226 -0.000000289 23 6 -0.000000212 -0.000000909 -0.000001039 24 6 -0.000000220 -0.000001143 -0.000000460 25 6 -0.000000277 -0.000001617 -0.000000179 26 6 -0.000000510 -0.000002057 -0.000000471 27 6 -0.000000431 -0.000002356 -0.000000370 28 6 -0.000000406 -0.000002686 0.000000285 29 6 -0.000000324 -0.000002415 0.000000798 30 6 -0.000000151 -0.000001620 0.000000487 31 6 -0.000000426 -0.000003330 0.000000218 32 1 0.000000398 0.000002798 -0.000000733 33 1 0.000000336 0.000001876 0.000000782 34 1 0.000000131 0.000000974 -0.000000566 35 1 0.000000330 0.000001070 0.000001032 36 1 0.000000040 0.000000069 0.000000441 37 1 -0.000000245 -0.000001017 -0.000001363 38 1 -0.000000402 -0.000001923 -0.000001112 39 1 -0.000000503 -0.000002851 -0.000000736 40 1 -0.000000244 -0.000002441 0.000001085 41 1 -0.000000127 -0.000001470 0.000000691 42 1 0.000000152 0.000000832 0.000000474 43 1 0.000000079 0.000000786 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000091 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 68 76 DE= 1.36D-12 DEPred=-5.42D-12 R=-2.52D-01 Trust test=-2.52D-01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00205 0.00224 0.00424 0.00842 Eigenvalues --- 0.01252 0.01447 0.01576 0.01725 0.01785 Eigenvalues --- 0.01833 0.01888 0.01906 0.02025 0.02059 Eigenvalues --- 0.02096 0.02145 0.02152 0.02178 0.02188 Eigenvalues --- 0.02202 0.02206 0.02225 0.02260 0.02378 Eigenvalues --- 0.02458 0.02507 0.02550 0.02628 0.02771 Eigenvalues --- 0.03232 0.03424 0.04355 0.05339 0.05767 Eigenvalues --- 0.05921 0.06046 0.06644 0.06728 0.07410 Eigenvalues --- 0.07942 0.08675 0.09205 0.11137 0.12885 Eigenvalues --- 0.13467 0.15192 0.15877 0.15928 0.15977 Eigenvalues --- 0.15999 0.16006 0.16016 0.16114 0.16163 Eigenvalues --- 0.16750 0.17813 0.18108 0.20942 0.21507 Eigenvalues --- 0.22008 0.22679 0.22846 0.23020 0.23799 Eigenvalues --- 0.24039 0.24260 0.24632 0.25037 0.25092 Eigenvalues --- 0.25638 0.26334 0.27281 0.28029 0.28621 Eigenvalues --- 0.29914 0.30752 0.32013 0.32329 0.33141 Eigenvalues --- 0.33352 0.34338 0.34673 0.34748 0.34999 Eigenvalues --- 0.35156 0.35278 0.35339 0.35429 0.35462 Eigenvalues --- 0.35572 0.35588 0.35690 0.35836 0.36050 Eigenvalues --- 0.36143 0.38055 0.38801 0.40619 0.42175 Eigenvalues --- 0.42548 0.44352 0.45819 0.46244 0.46659 Eigenvalues --- 0.47391 0.47975 0.48332 0.50280 0.50654 Eigenvalues --- 0.51634 0.52083 0.52409 0.53116 0.54192 Eigenvalues --- 0.55321 0.56868 0.58260 0.60740 0.63032 Eigenvalues --- 0.65783 0.87066 1.30118 Eigenvalue 1 is 2.77D-07 Eigenvector: D88 D87 D86 D85 D75 1 -0.46400 -0.46008 -0.43388 -0.42997 -0.13645 D76 D79 D77 D80 D78 1 -0.12565 -0.11513 -0.10799 -0.10433 -0.09720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.23057982D-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: 0.33410 0.66590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 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1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 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D54 3.06653 -0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22941 -0.00000 -0.00000 -0.00000 -0.00000 1.22941 D58 -2.04937 -0.00000 -0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74674 -0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25209 -0.00000 0.00000 -0.00000 -0.00000 -0.25209 D75 -0.11271 -0.00000 -0.00000 -0.00001 -0.00001 -0.11272 D76 3.01564 -0.00000 -0.00000 -0.00001 -0.00001 3.01563 D77 1.20685 -0.00000 -0.00000 -0.00001 -0.00001 1.20684 D78 -1.94798 -0.00000 -0.00000 -0.00001 -0.00001 -1.94799 D79 -2.73001 -0.00000 -0.00000 -0.00001 -0.00001 -2.73002 D80 0.39834 -0.00000 -0.00000 -0.00001 -0.00001 0.39833 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 -0.00000 0.00000 0.00000 0.00317 D85 -3.06011 -0.00000 -0.00000 0.00001 0.00000 -3.06011 D86 0.08280 -0.00000 -0.00000 0.00000 0.00000 0.08280 D87 0.08768 -0.00000 -0.00000 0.00000 -0.00000 0.08768 D88 -3.05259 -0.00000 -0.00000 0.00000 -0.00000 -3.05260 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01178 -0.00000 -0.00000 -0.00000 -0.00000 0.01178 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 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 0.000013 0.000004 NO Predicted change in Energy=-1.520506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646940 5.300934 7.296885 2 9 0 -1.111844 7.920864 3.842866 3 9 0 3.888530 9.620327 3.883639 4 8 0 3.115302 5.624540 4.903759 5 1 0 3.257241 5.387640 3.965623 6 7 0 5.256039 7.457445 0.950128 7 7 0 4.349333 6.053439 2.457865 8 7 0 4.951166 7.088700 3.082008 9 7 0 2.054260 7.542681 8.479326 10 7 0 -0.390989 9.413494 15.446519 11 6 0 4.555412 6.320512 1.180831 12 6 0 5.483274 7.914971 2.169706 13 6 0 4.939543 7.173746 4.534415 14 6 0 3.539839 6.927046 5.063275 15 6 0 2.419474 8.005371 4.927424 16 6 0 1.063618 7.509119 4.595357 17 6 0 0.117120 8.359807 4.155074 18 6 0 0.345498 9.791147 4.256623 19 6 0 1.633100 10.179863 4.202747 20 6 0 2.658679 9.344422 4.365309 21 6 0 3.075536 7.577845 6.296611 22 6 0 2.296280 6.917814 7.364832 23 6 0 1.009146 5.522551 8.872333 24 6 0 1.323798 6.765006 9.351214 25 6 0 0.953308 7.318350 10.667590 26 6 0 0.295824 6.536076 11.626624 27 6 0 -0.053140 7.070053 12.856692 28 6 0 0.257737 8.404736 13.144189 29 6 0 0.917574 9.195919 12.197675 30 6 0 1.260870 8.651215 10.969338 31 6 0 -0.101640 8.963460 14.419491 32 1 0 4.187291 5.673304 0.398034 33 1 0 6.011076 8.818780 2.437577 34 1 0 0.834587 6.458313 4.722742 35 1 0 -0.486015 10.427064 4.555315 36 1 0 3.702730 8.371902 6.689566 37 1 0 0.445211 4.733803 9.348267 38 1 0 0.056478 5.499040 11.418383 39 1 0 -0.561469 6.461201 13.595679 40 1 0 1.156045 10.228403 12.427140 41 1 0 1.771363 9.254539 10.228332 42 1 0 5.326018 8.148713 4.820260 43 1 0 5.584861 6.391844 4.943737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826280 4.926191 4.195812 0.000000 5 H 3.701066 5.051851 4.280291 0.977940 0.000000 6 N 7.612980 7.009466 3.892766 4.855255 4.168033 7 N 5.593326 5.935482 3.868832 2.772937 1.977192 8 N 5.646167 6.166968 2.860235 2.972026 2.558078 9 N 2.567003 5.627077 5.366703 4.194014 5.144403 10 N 9.353226 11.721448 12.331150 11.738826 12.701498 11 C 6.848712 6.462611 4.317254 4.051973 3.211007 12 C 6.916546 6.804048 2.896379 4.281169 3.816797 13 C 4.688272 6.136425 2.741149 2.421634 2.518698 14 C 3.349077 4.910726 2.960894 1.379202 1.911667 15 C 3.677652 3.695079 2.419856 2.480542 2.911946 16 C 3.537597 2.338463 3.597759 2.802884 3.115962 17 C 4.644139 1.341826 3.985740 4.126900 4.327820 18 C 5.576644 2.406865 3.566704 5.044920 5.287136 19 C 5.777354 3.573137 2.345608 4.841415 5.065517 20 C 5.095836 4.064026 1.349320 3.786285 4.021710 21 C 2.868058 4.865458 3.264219 2.399379 3.203673 22 C 1.743720 5.002566 4.685888 2.898316 3.849610 23 C 1.714040 5.962050 7.068925 4.493982 5.398883 24 C 2.543265 6.132720 6.680202 4.928489 5.885569 25 C 3.989078 7.155748 7.741874 6.384744 7.345210 26 C 4.700823 8.030321 9.076010 7.346922 8.293361 27 C 6.077130 9.115579 10.127011 8.682032 9.635364 28 C 6.764203 9.414059 10.020884 9.154227 10.116619 29 C 6.302430 8.691785 8.839112 8.413439 9.367161 30 C 4.986015 7.546508 7.619115 7.027868 7.980504 31 C 8.197753 10.675792 11.285261 10.585191 11.547811 32 H 7.361127 6.708146 5.274248 4.631749 3.697877 33 H 7.418476 7.315536 2.690497 4.966964 4.657387 34 H 2.936946 2.588789 4.475377 2.435078 2.754782 35 H 6.192165 2.679605 4.498736 6.012914 6.305196 36 H 3.745124 5.611351 3.076738 3.328991 4.064990 37 H 2.444168 6.549139 8.099181 5.260841 6.108017 38 H 4.422167 8.038574 9.404361 7.198088 8.111776 39 H 6.774814 9.876785 11.140300 9.474604 10.415040 40 H 7.130249 9.173758 8.990420 9.035237 9.972226 41 H 4.923399 7.132022 6.698606 6.582867 7.508812 42 H 5.270591 6.515618 2.260372 3.356440 3.554401 43 H 4.715359 6.956700 3.797953 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613863 6.142410 0.000000 10 N 15.679936 14.229046 13.668373 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190830 14.595420 13 C 3.609401 2.432179 1.454941 4.901356 12.349294 14 C 4.488279 2.864722 2.437908 3.775626 11.377415 15 C 4.915813 3.692305 3.264248 3.600481 10.978746 16 C 5.555786 4.181363 4.192852 4.008455 11.112616 17 C 6.123269 5.109939 5.112258 4.808260 11.351879 18 C 6.363371 5.765127 5.467644 5.080028 11.220463 19 C 5.578241 5.239266 4.671285 5.041947 11.450182 20 C 4.687262 4.162598 3.462751 4.531746 11.493409 21 C 5.775290 4.322307 3.753788 2.410080 9.955261 22 C 7.085182 5.388923 5.041845 1.300434 8.874880 23 C 9.194632 7.251488 7.177758 2.308169 7.766578 24 C 9.301626 7.561643 7.250208 1.377876 6.863507 25 C 10.628354 8.973993 8.577684 2.459861 5.388407 26 C 11.808481 10.036434 9.746182 3.743105 4.831443 27 C 13.042382 11.338027 10.981251 4.881173 3.508998 28 C 13.212703 11.681921 11.180685 5.072631 2.595989 29 C 12.179979 10.794259 10.188504 4.225088 3.509225 30 C 10.852237 9.419778 8.847017 2.838745 4.832686 31 C 14.573832 13.090450 12.553251 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168073 33 H 2.153095 3.226285 2.128820 7.333999 14.511123 34 H 5.897467 4.200836 4.476117 4.095776 11.190823 35 H 7.401837 6.848977 6.548149 5.492770 10.938678 36 H 6.015825 4.868332 4.027366 2.570661 9.722534 37 H 10.054404 8.028776 8.069397 3.351700 7.732233 38 H 11.851377 9.951223 9.796945 4.099470 5.634631 39 H 13.955138 12.179209 11.887816 5.847111 3.488654 40 H 12.498399 11.270042 10.563720 4.858511 3.489131 41 H 10.072615 8.790513 8.116153 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945750 12.132651 43 H 4.146389 2.796534 2.086435 5.127374 12.455906 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622937 1.516484 0.000000 15 C 4.630113 4.123112 2.682687 1.560916 0.000000 16 C 5.026371 5.057851 3.890885 2.586393 1.481512 17 C 5.718678 5.738917 4.980603 3.820032 2.454177 18 C 6.263321 5.854229 5.294640 4.365500 2.817863 19 C 5.706704 4.907833 4.480994 3.867426 2.423212 20 C 4.783569 3.852576 3.153216 2.665954 1.471819 21 C 5.471939 4.789801 2.596758 1.469773 1.577298 22 C 6.610773 6.175806 3.881186 2.616044 2.671874 23 C 8.507170 8.406349 6.082105 4.783925 4.869879 24 C 8.797503 8.378408 6.036740 4.829443 4.723233 25 C 10.196540 9.648345 7.316202 6.184788 5.964154 26 C 11.282958 10.874019 8.501187 7.331715 7.179693 27 C 12.574827 12.065547 9.705562 8.582965 8.358344 28 C 12.881613 12.164925 9.877391 8.846295 8.505753 29 C 11.952936 11.092637 8.887686 7.932447 7.518620 30 C 10.587779 9.787966 7.558028 6.561100 6.185806 31 C 14.280597 13.503623 11.239722 10.244322 9.867790 32 H 1.080353 3.137429 4.463951 4.873966 5.392503 33 H 3.152731 1.080371 2.872464 4.071850 4.445287 34 H 5.138936 5.500012 4.171088 2.766598 2.224218 35 H 7.325770 6.901750 6.326231 5.358699 3.800649 36 H 5.939817 4.879371 2.758616 2.181505 2.210483 37 H 9.280000 9.329182 7.023212 5.722603 5.843348 38 H 11.212613 10.992036 8.604532 7.386501 7.348332 39 H 13.428727 13.007891 10.624282 9.478378 9.295650 40 H 12.381712 11.370657 9.270431 8.414746 7.923627 41 H 9.910435 8.972969 6.840157 5.934858 5.484532 42 H 4.145069 2.665483 1.087028 2.177605 2.912050 43 H 3.901834 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332742 0.000000 21 C 2.635679 3.734953 4.063664 3.638047 2.650375 22 C 3.088542 4.138917 4.660747 4.591247 3.875164 23 C 4.716137 5.576582 6.321877 6.624568 6.135220 24 C 4.820744 5.567705 6.005786 6.185760 5.770142 25 C 6.076230 6.648060 6.898163 7.102433 6.836080 26 C 7.139680 7.692983 8.056977 8.377317 8.136128 27 C 8.348028 8.798330 9.029089 9.349069 9.199472 28 C 8.633314 8.990328 8.995481 9.219115 9.149659 29 C 7.788572 8.125469 7.983851 8.086964 8.024927 30 C 6.478497 6.915727 6.870072 6.947091 6.785838 31 C 9.999328 10.284480 10.206316 10.434118 10.433172 32 H 5.544824 6.156212 6.826765 6.427193 5.617209 33 H 5.554148 6.156230 6.029362 4.912743 3.902694 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304144 2.190324 1.088586 2.162420 3.331264 36 H 3.477789 4.390945 4.382291 3.706259 2.727271 37 H 5.538498 6.342303 7.177152 7.585976 7.140526 38 H 7.183901 7.806621 8.354431 8.744212 8.444185 39 H 9.205696 9.653508 9.956359 10.337879 10.192254 40 H 8.290952 8.543893 8.222258 8.238361 8.248179 41 H 5.939511 6.357793 6.162981 6.097787 5.930467 42 H 4.315984 5.255441 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020295 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792418 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400777 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297340 7.325367 9.051910 9.463131 10.891676 33 H 5.004943 6.456874 8.791502 8.601566 9.775756 34 H 2.958424 3.054232 4.257374 4.664348 6.007909 35 H 4.882091 5.286719 6.702716 6.299742 7.006829 36 H 1.085501 2.132711 4.487613 3.914818 4.949138 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147322 42 H 2.751394 4.143582 6.476991 6.201771 7.348562 43 H 3.087649 4.117415 6.093169 6.141805 7.421064 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915080 13.234437 13.614941 12.740934 11.365930 33 H 11.059540 12.181573 12.161574 11.015693 9.766447 34 H 6.925309 8.205086 8.662685 7.960904 6.634041 35 H 8.108914 8.964919 8.855041 7.867112 6.880766 36 H 6.273102 7.337221 7.316503 6.226986 4.935296 37 H 2.908851 4.244463 5.283931 5.315330 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615686 9.730524 9.748889 8.657787 7.388444 43 H 8.523831 9.739706 9.983858 9.070062 7.753033 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451859 4.168926 0.000000 34 H 10.058789 5.528107 6.131054 0.000000 35 H 9.979572 7.856272 7.020227 4.186049 0.000000 36 H 8.635677 6.862989 4.858762 3.969441 5.130722 37 H 6.626188 9.746409 9.768496 4.951872 7.500187 38 H 4.586269 11.770390 11.275317 6.808617 8.466489 39 H 2.674212 14.048108 13.162817 8.982093 9.872282 40 H 2.674194 13.215021 11.195970 8.583395 8.043722 41 H 4.599857 10.737631 8.880366 6.245635 6.217209 42 H 11.057510 5.194269 2.568165 4.799991 6.248265 43 H 11.346340 4.809669 3.514614 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626477 2.241000 0.000000 39 H 8.338379 4.694446 2.459316 0.000000 40 H 6.546141 6.338405 4.959185 4.301993 0.000000 41 H 4.126995 4.792729 4.296607 4.958212 2.482295 42 H 2.485797 7.482428 8.850087 10.701317 8.920674 43 H 3.242062 6.968858 8.560441 10.613119 9.504469 41 42 43 41 H 0.000000 42 H 6.565491 0.000000 43 H 7.117916 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277825 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4043970339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000015 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2404 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3113 2929. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000197 -0.000001125 2 9 0.000000059 0.000001426 -0.000000119 3 9 0.000000051 0.000001227 0.000001058 4 8 0.000000091 0.000000772 -0.000000805 5 1 0.000000119 0.000001272 -0.000000882 6 7 0.000000351 0.000002521 0.000000301 7 7 0.000000157 0.000001776 -0.000000527 8 7 0.000000282 0.000001634 0.000000008 9 7 -0.000000225 -0.000000712 0.000000150 10 7 -0.000000562 -0.000003652 0.000000662 11 6 0.000000387 0.000002580 -0.000000478 12 6 0.000000394 0.000002017 0.000000197 13 6 0.000000181 0.000000964 0.000000078 14 6 0.000000064 0.000000882 -0.000000246 15 6 0.000000060 0.000001025 0.000000089 16 6 0.000000347 0.000001000 -0.000000035 17 6 0.000000206 0.000001023 0.000000295 18 6 0.000000301 0.000001447 0.000000736 19 6 0.000000696 0.000000983 0.000001162 20 6 0.000000148 0.000001210 0.000000742 21 6 0.000000050 0.000000285 0.000000032 22 6 -0.000000016 -0.000000280 -0.000000327 23 6 -0.000000157 -0.000000699 -0.000000915 24 6 -0.000000189 -0.000000995 -0.000000339 25 6 -0.000000225 -0.000001627 -0.000000258 26 6 -0.000000256 -0.000001983 -0.000000734 27 6 -0.000000453 -0.000002694 -0.000000402 28 6 -0.000000395 -0.000002641 0.000000239 29 6 -0.000000250 -0.000002238 0.000000501 30 6 -0.000000269 -0.000001905 0.000000375 31 6 -0.000000461 -0.000003237 0.000000526 32 1 0.000000366 0.000002817 -0.000000674 33 1 0.000000330 0.000001823 0.000000812 34 1 0.000000101 0.000001040 -0.000000602 35 1 0.000000110 0.000001180 0.000001136 36 1 0.000000027 0.000000043 0.000000456 37 1 -0.000000255 -0.000001029 -0.000001388 38 1 -0.000000373 -0.000001910 -0.000001042 39 1 -0.000000508 -0.000002874 -0.000000649 40 1 -0.000000303 -0.000002384 0.000001111 41 1 -0.000000188 -0.000001453 0.000000739 42 1 0.000000162 0.000000819 0.000000449 43 1 0.000000107 0.000000747 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000062 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 68 77 DE= 1.14D-10 DEPred=-1.52D-11 R=-7.48D+00 Trust test=-7.48D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00022 0.00346 0.00403 0.00728 Eigenvalues --- 0.01166 0.01354 0.01566 0.01663 0.01719 Eigenvalues --- 0.01808 0.01869 0.01899 0.01995 0.02059 Eigenvalues --- 0.02092 0.02141 0.02152 0.02168 0.02184 Eigenvalues --- 0.02205 0.02211 0.02251 0.02282 0.02369 Eigenvalues --- 0.02474 0.02498 0.02524 0.02588 0.02747 Eigenvalues --- 0.03267 0.03319 0.04327 0.05253 0.05702 Eigenvalues --- 0.05916 0.06015 0.06530 0.06741 0.07413 Eigenvalues --- 0.07510 0.08527 0.09185 0.10079 0.12288 Eigenvalues --- 0.12845 0.14379 0.15588 0.15845 0.15952 Eigenvalues --- 0.15999 0.16006 0.16013 0.16027 0.16160 Eigenvalues --- 0.16427 0.16961 0.18022 0.19467 0.20929 Eigenvalues --- 0.21921 0.22373 0.22695 0.22983 0.23651 Eigenvalues --- 0.23978 0.24231 0.24571 0.24851 0.25039 Eigenvalues --- 0.25219 0.26014 0.27298 0.27797 0.28251 Eigenvalues --- 0.29430 0.30006 0.30833 0.32218 0.32814 Eigenvalues --- 0.33046 0.33888 0.34353 0.34695 0.34913 Eigenvalues --- 0.35022 0.35275 0.35299 0.35361 0.35428 Eigenvalues --- 0.35462 0.35560 0.35609 0.35678 0.35944 Eigenvalues --- 0.36105 0.36189 0.38649 0.40342 0.42060 Eigenvalues --- 0.42504 0.43222 0.45791 0.45997 0.46590 Eigenvalues --- 0.46700 0.47837 0.47988 0.49966 0.50239 Eigenvalues --- 0.50901 0.51656 0.52131 0.52798 0.53937 Eigenvalues --- 0.55230 0.55793 0.56928 0.59000 0.62105 Eigenvalues --- 0.65022 0.67754 1.29801 Eigenvalue 1 is 1.76D-06 Eigenvector: D87 D85 D88 D86 D53 1 0.36947 0.36716 0.35796 0.35565 0.16754 D24 D23 D25 D57 D51 1 -0.16174 -0.16043 -0.15910 0.15617 -0.15159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.33143287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.28580 0.26155 0.45265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 -0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 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 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 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2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 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0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00000 0.00000 0.00000 1.22941 D58 -2.04937 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00000 0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00000 -0.00000 2.65605 D73 2.74674 0.00000 -0.00000 -0.00000 -0.00000 2.74674 D74 -0.25209 0.00000 0.00000 -0.00000 -0.00000 -0.25209 D75 -0.11272 0.00000 0.00001 0.00000 0.00001 -0.11271 D76 3.01563 0.00000 0.00001 0.00000 0.00001 3.01564 D77 1.20684 0.00000 0.00001 0.00000 0.00001 1.20685 D78 -1.94799 0.00000 0.00001 0.00000 0.00001 -1.94799 D79 -2.73002 0.00000 0.00001 -0.00000 0.00001 -2.73002 D80 0.39833 0.00000 0.00001 -0.00000 0.00001 0.39833 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D84 0.00317 -0.00000 -0.00000 0.00000 -0.00000 0.00317 D85 -3.06011 -0.00000 -0.00000 -0.00000 -0.00000 -3.06011 D86 0.08280 0.00000 -0.00000 0.00000 -0.00000 0.08280 D87 0.08768 0.00000 -0.00000 -0.00000 -0.00000 0.08768 D88 -3.05260 0.00000 -0.00000 0.00000 -0.00000 -3.05260 D89 -3.13544 0.00000 0.00000 -0.00000 0.00000 -3.13544 D90 0.01178 0.00000 0.00000 0.00000 0.00000 0.01178 D91 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.891882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646954 5.300928 7.296889 2 9 0 -1.111844 7.920867 3.842882 3 9 0 3.888532 9.620325 3.883638 4 8 0 3.115304 5.624538 4.903758 5 1 0 3.257239 5.387640 3.965621 6 7 0 5.256031 7.457449 0.950123 7 7 0 4.349323 6.053443 2.457860 8 7 0 4.951164 7.088700 3.082004 9 7 0 2.054265 7.542679 8.479326 10 7 0 -0.391010 9.413502 15.446508 11 6 0 4.555399 6.320518 1.180826 12 6 0 5.483272 7.914970 2.169702 13 6 0 4.939546 7.173743 4.534411 14 6 0 3.539843 6.927044 5.063275 15 6 0 2.419478 8.005369 4.927428 16 6 0 1.063621 7.509119 4.595365 17 6 0 0.117122 8.359808 4.155086 18 6 0 0.345501 9.791149 4.256636 19 6 0 1.633104 10.179863 4.202755 20 6 0 2.658682 9.344421 4.365313 21 6 0 3.075544 7.577842 6.296612 22 6 0 2.296289 6.917810 7.364834 23 6 0 1.009158 5.522546 8.872336 24 6 0 1.323804 6.765003 9.351215 25 6 0 0.953310 7.318349 10.667588 26 6 0 0.295823 6.536076 11.626622 27 6 0 -0.053146 7.070055 12.856687 28 6 0 0.257728 8.404740 13.144183 29 6 0 0.917567 9.195921 12.197670 30 6 0 1.260869 8.651215 10.969335 31 6 0 -0.101655 8.963466 14.419483 32 1 0 4.187272 5.673314 0.398029 33 1 0 6.011080 8.818776 2.437573 34 1 0 0.834589 6.458313 4.722750 35 1 0 -0.486010 10.427066 4.555331 36 1 0 3.702739 8.371898 6.689567 37 1 0 0.445225 4.733797 9.348271 38 1 0 0.056480 5.499039 11.418382 39 1 0 -0.561478 6.461205 13.595674 40 1 0 1.156036 10.228406 12.427134 41 1 0 1.771364 9.254539 10.228330 42 1 0 5.326023 8.148709 4.820256 43 1 0 5.584864 6.391840 4.943729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826279 4.926191 4.195812 0.000000 5 H 3.701065 5.051850 4.280289 0.977940 0.000000 6 N 7.612979 7.009468 3.892762 4.855255 4.168034 7 N 5.593324 5.935478 3.868826 2.772937 1.977191 8 N 5.646166 6.166968 2.860233 2.972026 2.558079 9 N 2.567003 5.627067 5.366703 4.194014 5.144402 10 N 9.353226 11.721420 12.331148 11.738827 12.701497 11 C 6.848711 6.462608 4.317248 4.051973 3.211007 12 C 6.916545 6.804052 2.896378 4.281170 3.816798 13 C 4.688271 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480542 2.911945 16 C 3.537600 2.338463 3.597759 2.802884 3.115961 17 C 4.644142 1.341826 3.985740 4.126901 4.327819 18 C 5.576647 2.406865 3.566704 5.044920 5.287135 19 C 5.777357 3.573137 2.345608 4.841415 5.065515 20 C 5.095838 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002563 4.685889 2.898316 3.849610 23 C 1.714040 5.962046 7.068925 4.493981 5.398881 24 C 2.543265 6.132710 6.680202 4.928489 5.885568 25 C 3.989078 7.155732 7.741874 6.384744 7.345209 26 C 4.700823 8.030304 9.076010 7.346923 8.293360 27 C 6.077130 9.115558 10.127009 8.682032 9.635363 28 C 6.764203 9.414035 10.020883 9.154227 10.116618 29 C 6.302430 8.691763 8.839110 8.413439 9.367160 30 C 4.986015 7.546489 7.619114 7.027868 7.980503 31 C 8.197753 10.675765 11.285260 10.585192 11.547810 32 H 7.361125 6.708140 5.274241 4.631748 3.697876 33 H 7.418477 7.315543 2.690500 4.966965 4.657388 34 H 2.936949 2.588789 4.475377 2.435078 2.754780 35 H 6.192169 2.679605 4.498735 6.012914 6.305195 36 H 3.745123 5.611350 3.076739 3.328991 4.064991 37 H 2.444168 6.549136 8.099181 5.260840 6.108015 38 H 4.422167 8.038558 9.404360 7.198089 8.111776 39 H 6.774814 9.876763 11.140299 9.474605 10.415039 40 H 7.130249 9.173734 8.990418 9.035237 9.972225 41 H 4.923399 7.132005 6.698605 6.582867 7.508811 42 H 5.270589 6.515620 2.260373 3.356440 3.554401 43 H 4.715356 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613862 6.142411 0.000000 10 N 15.679936 14.229044 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190831 14.595423 13 C 3.609401 2.432180 1.454941 4.901359 12.349299 14 C 4.488279 2.864720 2.437908 3.775627 11.377416 15 C 4.915812 3.692300 3.264247 3.600479 10.978739 16 C 5.555786 4.181359 4.192852 4.008449 11.112602 17 C 6.123269 5.109934 5.112259 4.808251 11.351858 18 C 6.363370 5.765121 5.467643 5.080020 11.220441 19 C 5.578239 5.239260 4.671284 5.041942 11.450166 20 C 4.687260 4.162592 3.462749 4.531743 11.493401 21 C 5.775289 4.322305 3.753787 2.410080 9.955261 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251487 7.177757 2.308169 7.766578 24 C 9.301625 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973992 8.577685 2.459861 5.388407 26 C 11.808481 10.036433 9.746183 3.743105 4.831443 27 C 13.042381 11.338026 10.981253 4.881173 3.508998 28 C 13.212702 11.681920 11.180687 5.072631 2.595989 29 C 12.179978 10.794258 10.188506 4.225088 3.509226 30 C 10.852235 9.419776 8.847018 2.838745 4.832686 31 C 14.573831 13.090449 12.553253 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334002 14.511128 34 H 5.897468 4.200833 4.476117 4.095770 11.190810 35 H 7.401837 6.848971 6.548148 5.492761 10.938650 36 H 6.015825 4.868331 4.027366 2.570663 9.722537 37 H 10.054403 8.028774 8.069396 3.351700 7.732233 38 H 11.851377 9.951222 9.796946 4.099471 5.634631 39 H 13.955138 12.179209 11.887818 5.847111 3.488654 40 H 12.498398 11.270040 10.563721 4.858511 3.489131 41 H 10.072614 8.790511 8.116154 2.463637 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132658 43 H 4.146389 2.796536 2.086435 5.127378 12.455917 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123113 2.682687 1.560916 0.000000 16 C 5.026367 5.057853 3.890885 2.586393 1.481512 17 C 5.718674 5.738920 4.980604 3.820032 2.454177 18 C 6.263315 5.854231 5.294640 4.365499 2.817862 19 C 5.706698 4.907835 4.480994 3.867426 2.423212 20 C 4.783564 3.852576 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507169 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036742 4.829443 4.723230 25 C 10.196537 9.648347 7.316205 6.184788 5.964150 26 C 11.282956 10.874020 8.501190 7.331715 7.179689 27 C 12.574825 12.065549 9.705566 8.582966 8.358339 28 C 12.881610 12.164927 9.877396 8.846296 8.505747 29 C 11.952933 11.092639 8.887691 7.932448 7.518614 30 C 10.587776 9.787967 7.558031 6.561101 6.185801 31 C 14.280594 13.503625 11.239727 10.244323 9.867784 32 H 1.080353 3.137429 4.463951 4.873964 5.392498 33 H 3.152731 1.080371 2.872464 4.071851 4.445291 34 H 5.138934 5.500014 4.171089 2.766598 2.224218 35 H 7.325764 6.901752 6.326231 5.358699 3.800649 36 H 5.939816 4.879371 2.758617 2.181506 2.210483 37 H 9.279999 9.329182 7.023212 5.722603 5.843348 38 H 11.212612 10.992038 8.604535 7.386502 7.348329 39 H 13.428725 13.007893 10.624286 9.478379 9.295646 40 H 12.381708 11.370658 9.270436 8.414746 7.923621 41 H 9.910431 8.972970 6.840161 5.934858 5.484527 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650375 22 C 3.088540 4.138914 4.660745 4.591246 3.875164 23 C 4.716134 5.576579 6.321875 6.624567 6.135219 24 C 4.820738 5.567697 6.005779 6.185756 5.770140 25 C 6.076221 6.648047 6.898151 7.102425 6.836076 26 C 7.139671 7.692970 8.056964 8.377308 8.136124 27 C 8.348017 8.798313 9.029073 9.349058 9.199467 28 C 8.633302 8.990309 8.995462 9.219103 9.149653 29 C 7.788560 8.125451 7.983832 8.086952 8.024920 30 C 6.478486 6.915712 6.870057 6.947080 6.785833 31 C 9.999314 10.284459 10.206295 10.434104 10.433164 32 H 5.544819 6.156205 6.826757 6.427185 5.617202 33 H 5.554153 6.156236 6.029368 4.912749 3.902698 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162420 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727271 37 H 5.538497 6.342301 7.177151 7.585975 7.140526 38 H 7.183893 7.806609 8.354421 8.744205 8.444181 39 H 9.205685 9.653491 9.956343 10.337868 10.192248 40 H 8.290939 8.543874 8.222238 8.238347 8.248171 41 H 5.939501 6.357778 6.162967 6.097777 5.930461 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020295 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400777 31 C 8.831510 7.726766 6.621531 5.705481 4.230375 32 H 6.297337 7.325365 9.051908 9.463128 10.891672 33 H 5.004945 6.456876 8.791504 8.601568 9.775759 34 H 2.958423 3.054229 4.257371 4.664342 6.007900 35 H 4.882090 5.286716 6.702714 6.299733 7.006815 36 H 1.085501 2.132712 4.487613 3.914820 4.949139 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870130 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468847 3.733022 4.043197 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201773 7.348565 43 H 3.087650 4.117416 6.093169 6.141808 7.421070 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614936 12.740929 11.365925 33 H 11.059543 12.181576 12.161578 11.015697 9.766450 34 H 6.925299 8.205074 8.662672 7.960892 6.634031 35 H 8.108898 8.964899 8.855017 7.867089 6.880747 36 H 6.273104 7.337223 7.316506 6.226989 4.935298 37 H 2.908851 4.244462 5.283931 5.315330 4.317325 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615690 9.730528 9.748894 8.657792 7.388448 43 H 8.523838 9.739715 9.983867 9.070071 7.753041 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058776 5.528103 6.131058 0.000000 35 H 9.979546 7.856264 7.020233 4.186049 0.000000 36 H 8.635680 6.862987 4.858764 3.969441 5.130720 37 H 6.626188 9.746407 9.768497 4.951869 7.500186 38 H 4.586269 11.770387 11.275320 6.808609 8.466476 39 H 2.674212 14.048104 13.162821 8.982082 9.872261 40 H 2.674194 13.215015 11.195974 8.583383 8.043697 41 H 4.599858 10.737625 8.880370 6.245625 6.217191 42 H 11.057517 5.194269 2.568165 4.799992 6.248266 43 H 11.346350 4.809671 3.514612 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626479 2.240999 0.000000 39 H 8.338381 4.694446 2.459316 0.000000 40 H 6.546143 6.338405 4.959185 4.301993 0.000000 41 H 4.126997 4.792729 4.296607 4.958212 2.482295 42 H 2.485797 7.482428 8.850091 10.701322 8.920679 43 H 3.242064 6.968858 8.560447 10.613127 9.504478 41 42 43 41 H 0.000000 42 H 6.565495 0.000000 43 H 7.117923 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048171910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. 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 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2307 1621. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000204 -0.000001117 2 9 0.000000096 0.000001423 -0.000000140 3 9 0.000000072 0.000001231 0.000001101 4 8 0.000000088 0.000000804 -0.000000795 5 1 0.000000142 0.000001271 -0.000000884 6 7 0.000000391 0.000002498 0.000000277 7 7 0.000000236 0.000001764 -0.000000543 8 7 0.000000239 0.000001669 0.000000021 9 7 -0.000000155 -0.000000743 0.000000176 10 7 -0.000000493 -0.000003670 0.000000730 11 6 0.000000460 0.000002540 -0.000000457 12 6 0.000000277 0.000002036 0.000000177 13 6 0.000000146 0.000000965 0.000000055 14 6 0.000000066 0.000000799 -0.000000232 15 6 0.000000095 0.000001122 0.000000146 16 6 0.000000322 0.000000997 -0.000000002 17 6 0.000000180 0.000001019 0.000000247 18 6 0.000000348 0.000001485 0.000000737 19 6 0.000000664 0.000000894 0.000001156 20 6 0.000000109 0.000001242 0.000000717 21 6 0.000000051 0.000000298 0.000000004 22 6 -0.000000046 -0.000000244 -0.000000337 23 6 -0.000000191 -0.000000694 -0.000000929 24 6 -0.000000191 -0.000001009 -0.000000366 25 6 -0.000000252 -0.000001623 -0.000000269 26 6 -0.000000287 -0.000001981 -0.000000715 27 6 -0.000000421 -0.000002588 -0.000000350 28 6 -0.000000396 -0.000002625 0.000000330 29 6 -0.000000281 -0.000002289 0.000000589 30 6 -0.000000290 -0.000001870 0.000000384 31 6 -0.000000464 -0.000003302 0.000000294 32 1 0.000000404 0.000002794 -0.000000677 33 1 0.000000309 0.000001847 0.000000816 34 1 0.000000095 0.000001013 -0.000000605 35 1 0.000000102 0.000001179 0.000001113 36 1 0.000000031 0.000000036 0.000000463 37 1 -0.000000251 -0.000001026 -0.000001391 38 1 -0.000000378 -0.000001918 -0.000001049 39 1 -0.000000484 -0.000002877 -0.000000666 40 1 -0.000000286 -0.000002402 0.000001104 41 1 -0.000000191 -0.000001448 0.000000731 42 1 0.000000154 0.000000832 0.000000454 43 1 0.000000104 0.000000755 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000070 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 68 78 DE= -1.19D-10 DEPred=-4.89D-12 R= 2.43D+01 Trust test= 2.43D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00180 0.00209 0.00349 0.00841 Eigenvalues --- 0.01176 0.01299 0.01565 0.01655 0.01760 Eigenvalues --- 0.01808 0.01867 0.01879 0.02017 0.02048 Eigenvalues --- 0.02092 0.02143 0.02147 0.02168 0.02181 Eigenvalues --- 0.02192 0.02205 0.02215 0.02250 0.02366 Eigenvalues --- 0.02431 0.02493 0.02518 0.02563 0.02799 Eigenvalues --- 0.03240 0.03339 0.04261 0.05248 0.05670 Eigenvalues --- 0.05883 0.06035 0.06636 0.06716 0.07418 Eigenvalues --- 0.07820 0.08485 0.09197 0.10432 0.12645 Eigenvalues --- 0.13164 0.14445 0.15693 0.15906 0.15967 Eigenvalues --- 0.15991 0.16002 0.16006 0.16056 0.16149 Eigenvalues --- 0.16582 0.16832 0.18024 0.19128 0.21020 Eigenvalues --- 0.21984 0.22329 0.22768 0.22841 0.23723 Eigenvalues --- 0.23943 0.24146 0.24411 0.24681 0.25040 Eigenvalues --- 0.25049 0.26017 0.27092 0.27865 0.28122 Eigenvalues --- 0.28863 0.29893 0.30630 0.32094 0.32622 Eigenvalues --- 0.33284 0.33623 0.34344 0.34748 0.34922 Eigenvalues --- 0.35041 0.35176 0.35289 0.35358 0.35429 Eigenvalues --- 0.35464 0.35570 0.35597 0.35695 0.35940 Eigenvalues --- 0.36149 0.36276 0.38485 0.40245 0.42027 Eigenvalues --- 0.42527 0.43785 0.45804 0.46214 0.46636 Eigenvalues --- 0.46744 0.47715 0.47979 0.49073 0.50386 Eigenvalues --- 0.50995 0.51640 0.51943 0.52313 0.53576 Eigenvalues --- 0.54812 0.55254 0.56852 0.58677 0.61616 Eigenvalues --- 0.64873 0.67055 1.30029 Eigenvalue 1 is 2.71D-07 Eigenvector: D88 D87 D86 D85 D83 1 0.50465 0.50319 0.47374 0.47228 0.06460 D90 D92 D76 D75 D4 1 0.06407 0.06261 -0.05444 -0.05318 -0.05202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.80228370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.31034 0.65535 0.03430 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 0.00000 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2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 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0.00000 -0.86411 D37 2.91928 -0.00000 -0.00000 0.00000 -0.00000 2.91928 D38 1.61520 -0.00000 -0.00000 0.00000 0.00000 1.61520 D39 -0.03993 0.00000 -0.00000 0.00000 -0.00000 -0.03993 D40 -2.56012 0.00000 -0.00000 0.00000 0.00000 -2.56012 D41 2.45096 0.00000 -0.00000 0.00000 0.00000 2.45096 D42 -0.06924 0.00000 -0.00000 0.00000 0.00000 -0.06924 D43 0.07406 0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 -0.00000 -0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 -0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 0.00000 0.00000 0.00000 0.00000 -2.87008 D48 0.28659 0.00000 0.00000 0.00000 0.00000 0.28659 D49 -0.28106 0.00000 0.00000 -0.00000 0.00000 -0.28106 D50 2.87561 -0.00000 -0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 0.00000 0.00000 0.00000 0.00000 2.29942 D52 -0.82709 0.00000 0.00000 0.00000 0.00000 -0.82709 D53 0.06213 0.00000 -0.00000 -0.00000 -0.00000 0.06213 D54 3.06653 0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 0.00000 -0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22941 -0.00000 -0.00000 0.00000 -0.00000 1.22941 D58 -2.04937 -0.00000 -0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 -0.00000 0.00000 0.00000 0.50801 D69 0.50609 -0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 0.00000 -0.00000 -0.00000 2.65605 D73 2.74674 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-0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.601645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646946 5.300933 7.296886 2 9 0 -1.111844 7.920864 3.842874 3 9 0 3.888531 9.620325 3.883635 4 8 0 3.115303 5.624540 4.903760 5 1 0 3.257241 5.387640 3.965624 6 7 0 5.256034 7.457447 0.950126 7 7 0 4.349327 6.053442 2.457864 8 7 0 4.951165 7.088700 3.082007 9 7 0 2.054264 7.542681 8.479327 10 7 0 -0.391001 9.413496 15.446514 11 6 0 4.555404 6.320516 1.180830 12 6 0 5.483273 7.914970 2.169704 13 6 0 4.939545 7.173745 4.534414 14 6 0 3.539841 6.927045 5.063276 15 6 0 2.419476 8.005371 4.927426 16 6 0 1.063619 7.509119 4.595362 17 6 0 0.117121 8.359806 4.155079 18 6 0 0.345500 9.791148 4.256625 19 6 0 1.633102 10.179861 4.202746 20 6 0 2.658681 9.344421 4.365309 21 6 0 3.075540 7.577845 6.296612 22 6 0 2.296285 6.917814 7.364834 23 6 0 1.009151 5.522550 8.872334 24 6 0 1.323802 6.765005 9.351215 25 6 0 0.953310 7.318350 10.667590 26 6 0 0.295824 6.536076 11.626623 27 6 0 -0.053144 7.070053 12.856689 28 6 0 0.257732 8.404737 13.144187 29 6 0 0.917571 9.195919 12.197674 30 6 0 1.260871 8.651215 10.969338 31 6 0 -0.101648 8.963461 14.419488 32 1 0 4.187279 5.673310 0.398032 33 1 0 6.011079 8.818777 2.437575 34 1 0 0.834588 6.458314 4.722748 35 1 0 -0.486013 10.427066 4.555317 36 1 0 3.702734 8.371902 6.689566 37 1 0 0.445217 4.733801 9.348268 38 1 0 0.056479 5.499039 11.418381 39 1 0 -0.561475 6.461202 13.595676 40 1 0 1.156042 10.228403 12.427140 41 1 0 1.771365 9.254539 10.228333 42 1 0 5.326021 8.148711 4.820258 43 1 0 5.584862 6.391843 4.943734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701063 5.051850 4.280289 0.977940 0.000000 6 N 7.612978 7.009466 3.892760 4.855255 4.168034 7 N 5.593323 5.935478 3.868825 2.772937 1.977191 8 N 5.646165 6.166968 2.860231 2.972026 2.558079 9 N 2.567004 5.627074 5.366705 4.194014 5.144402 10 N 9.353226 11.721435 12.331153 11.738825 12.701497 11 C 6.848710 6.462607 4.317246 4.051973 3.211007 12 C 6.916544 6.804050 2.896376 4.281170 3.816798 13 C 4.688271 6.136426 2.741148 2.421634 2.518698 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480543 2.911946 16 C 3.537596 2.338463 3.597759 2.802884 3.115962 17 C 4.644138 1.341826 3.985740 4.126901 4.327820 18 C 5.576646 2.406866 3.566703 5.044920 5.287135 19 C 5.777355 3.573137 2.345607 4.841415 5.065515 20 C 5.095836 4.064026 1.349320 3.786284 4.021709 21 C 2.868058 4.865457 3.264220 2.399379 3.203673 22 C 1.743720 5.002565 4.685889 2.898315 3.849609 23 C 1.714040 5.962047 7.068925 4.493980 5.398880 24 C 2.543265 6.132716 6.680203 4.928488 5.885568 25 C 3.989078 7.155741 7.741876 6.384743 7.345208 26 C 4.700822 8.030312 9.076012 7.346921 8.293358 27 C 6.077130 9.115569 10.127013 8.682030 9.635362 28 C 6.764203 9.414048 10.020887 9.154226 10.116617 29 C 6.302430 8.691776 8.839115 8.413439 9.367160 30 C 4.986015 7.546501 7.619118 7.027867 7.980503 31 C 8.197753 10.675780 11.285265 10.585190 11.547810 32 H 7.361123 6.708139 5.274239 4.631748 3.697877 33 H 7.418475 7.315541 2.690498 4.966964 4.657388 34 H 2.936944 2.588789 4.475376 2.435078 2.754782 35 H 6.192168 2.679606 4.498735 6.012915 6.305196 36 H 3.745124 5.611351 3.076740 3.328991 4.064991 37 H 2.444168 6.549135 8.099181 5.260839 6.108014 38 H 4.422167 8.038565 9.404362 7.198086 8.111774 39 H 6.774814 9.876774 11.140302 9.474603 10.415038 40 H 7.130249 9.173749 8.990424 9.035237 9.972225 41 H 4.923399 7.132017 6.698610 6.582867 7.508811 42 H 5.270590 6.515620 2.260373 3.356439 3.554401 43 H 4.715357 6.956700 3.797953 2.586324 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142410 0.000000 10 N 15.679936 14.229045 13.668374 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190831 14.595422 13 C 3.609401 2.432179 1.454941 4.901357 12.349297 14 C 4.488279 2.864720 2.437908 3.775627 11.377416 15 C 4.915812 3.692301 3.264247 3.600481 10.978744 16 C 5.555786 4.181360 4.192852 4.008452 11.112609 17 C 6.123268 5.109934 5.112258 4.808257 11.351870 18 C 6.363367 5.765121 5.467642 5.080029 11.220458 19 C 5.578236 5.239259 4.671282 5.041948 11.450180 20 C 4.687258 4.162592 3.462749 4.531747 11.493408 21 C 5.775289 4.322305 3.753787 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194630 7.251486 7.177757 2.308169 7.766578 24 C 9.301625 7.561641 7.250208 1.377876 6.863507 25 C 10.628353 8.973991 8.577684 2.459861 5.388407 26 C 11.808480 10.036432 9.746182 3.743105 4.831444 27 C 13.042381 11.338025 10.981251 4.881172 3.508998 28 C 13.212703 11.681920 11.180686 5.072631 2.595989 29 C 12.179979 10.794258 10.188505 4.225088 3.509226 30 C 10.852236 9.419776 8.847018 2.838745 4.832686 31 C 14.573832 13.090449 12.553252 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564557 16.168069 33 H 2.153095 3.226285 2.128820 7.334001 14.511127 34 H 5.897468 4.200834 4.476117 4.095772 11.190815 35 H 7.401834 6.848971 6.548147 5.492771 10.938671 36 H 6.015825 4.868331 4.027366 2.570663 9.722536 37 H 10.054402 8.028772 8.069396 3.351700 7.732232 38 H 11.851376 9.951220 9.796944 4.099470 5.634631 39 H 13.955137 12.179207 11.887817 5.847111 3.488654 40 H 12.498399 11.270041 10.563721 4.858511 3.489131 41 H 10.072615 8.790512 8.116154 2.463637 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132656 43 H 4.146389 2.796536 2.086435 5.127375 12.455911 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123113 2.682687 1.560916 0.000000 16 C 5.026368 5.057852 3.890885 2.586393 1.481512 17 C 5.718674 5.738919 4.980604 3.820032 2.454177 18 C 6.263314 5.854229 5.294640 4.365500 2.817863 19 C 5.706696 4.907832 4.480993 3.867425 2.423212 20 C 4.783563 3.852575 3.153216 2.665953 1.471819 21 C 5.471938 4.789801 2.596758 1.469774 1.577297 22 C 6.610771 6.175807 3.881185 2.616044 2.671874 23 C 8.507168 8.406348 6.082104 4.783924 4.869878 24 C 8.797501 8.378408 6.036741 4.829442 4.723232 25 C 10.196537 9.648346 7.316203 6.184788 5.964153 26 C 11.282956 10.874019 8.501188 7.331714 7.179691 27 C 12.574825 12.065548 9.705564 8.582965 8.358342 28 C 12.881611 12.164926 9.877394 8.846296 8.505751 29 C 11.952934 11.092639 8.887689 7.932447 7.518618 30 C 10.587776 9.787967 7.558030 6.561101 6.185805 31 C 14.280595 13.503625 11.239725 10.244323 9.867788 32 H 1.080353 3.137429 4.463951 4.873964 5.392499 33 H 3.152730 1.080371 2.872463 4.071850 4.445290 34 H 5.138935 5.500014 4.171089 2.766598 2.224218 35 H 7.325763 6.901749 6.326231 5.358700 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279997 9.329181 7.023211 5.722602 5.843347 38 H 11.212610 10.992036 8.604533 7.386500 7.348330 39 H 13.428725 13.007892 10.624284 9.478378 9.295648 40 H 12.381710 11.370659 9.270434 8.414746 7.923625 41 H 9.910433 8.972970 6.840159 5.934859 5.484531 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901835 3.166303 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638047 2.650376 22 C 3.088540 4.138916 4.660749 4.591249 3.875165 23 C 4.716134 5.576580 6.321878 6.624569 6.135220 24 C 4.820741 5.567702 6.005786 6.185761 5.770143 25 C 6.076225 6.648055 6.898162 7.102434 6.836081 26 C 7.139675 7.692977 8.056975 8.377316 8.136128 27 C 8.348022 8.798323 9.029086 9.349068 9.199472 28 C 8.633308 8.990320 8.995477 9.219115 9.149659 29 C 7.788567 8.125462 7.983848 8.086964 8.024927 30 C 6.478492 6.915722 6.870071 6.947092 6.785839 31 C 9.999321 10.284472 10.206312 10.434117 10.433171 32 H 5.544819 6.156204 6.826756 6.427183 5.617202 33 H 5.554152 6.156234 6.029364 4.912745 3.902695 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390945 4.382292 3.706260 2.727272 37 H 5.538495 6.342300 7.177153 7.585976 7.140526 38 H 7.183895 7.806614 8.354429 8.744211 8.444184 39 H 9.205689 9.653500 9.956356 10.337878 10.192253 40 H 8.290946 8.543887 8.222256 8.238361 8.248179 41 H 5.939508 6.357789 6.162981 6.097789 5.930468 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891672 33 H 5.004944 6.456875 8.791502 8.601567 9.775758 34 H 2.958422 3.054229 4.257369 4.664343 6.007903 35 H 4.882092 5.286720 6.702718 6.299742 7.006828 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931510 3.482868 1.080120 2.213077 2.945956 38 H 6.298309 4.843645 2.718546 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654246 3.406312 40 H 6.949338 6.155250 5.899430 4.635146 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751395 4.143582 6.476990 6.201772 7.348564 43 H 3.087650 4.117416 6.093168 6.141806 7.421066 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614937 12.740930 11.365927 33 H 11.059542 12.181575 12.161577 11.015697 9.766449 34 H 6.925301 8.205077 8.662677 7.960897 6.634035 35 H 8.108911 8.964915 8.855036 7.867108 6.880764 36 H 6.273103 7.337223 7.316505 6.226988 4.935297 37 H 2.908851 4.244462 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615688 9.730526 9.748892 8.657790 7.388446 43 H 8.523833 9.739710 9.983862 9.070066 7.753037 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058781 5.528104 6.131057 0.000000 35 H 9.979566 7.856263 7.020229 4.186050 0.000000 36 H 8.635679 6.862987 4.858763 3.969440 5.130723 37 H 6.626188 9.746405 9.768496 4.951867 7.500188 38 H 4.586269 11.770386 11.275318 6.808610 8.466487 39 H 2.674212 14.048104 13.162820 8.982085 9.872277 40 H 2.674194 13.215018 11.195974 8.583388 8.043718 41 H 4.599858 10.737627 8.880369 6.245629 6.217208 42 H 11.057514 5.194269 2.568165 4.799992 6.248266 43 H 11.346345 4.809670 3.514612 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626478 2.240999 0.000000 39 H 8.338381 4.694445 2.459316 0.000000 40 H 6.546142 6.338405 4.959185 4.301993 0.000000 41 H 4.126996 4.792729 4.296606 4.958212 2.482295 42 H 2.485797 7.482428 8.850088 10.701320 8.920677 43 H 3.242064 6.968857 8.560443 10.613123 9.504473 41 42 43 41 H 0.000000 42 H 6.565493 0.000000 43 H 7.117919 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047257787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2653 605. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000144 -0.000000982 2 9 0.000000232 0.000001476 -0.000000052 3 9 0.000000301 0.000001295 0.000001017 4 8 0.000000083 0.000000823 -0.000000804 5 1 0.000000105 0.000001275 -0.000000930 6 7 0.000000350 0.000002490 0.000000205 7 7 0.000000247 0.000001924 -0.000000588 8 7 0.000000296 0.000001616 0.000000016 9 7 -0.000000095 -0.000000711 -0.000000070 10 7 -0.000000525 -0.000003698 0.000000600 11 6 0.000000325 0.000002426 -0.000000490 12 6 0.000000348 0.000002029 0.000000372 13 6 0.000000174 0.000000953 0.000000018 14 6 0.000000109 0.000000868 -0.000000162 15 6 0.000000066 0.000000826 0.000000177 16 6 0.000000175 0.000001056 -0.000000125 17 6 0.000000245 0.000001286 0.000000130 18 6 0.000000247 0.000001215 0.000000969 19 6 0.000000150 0.000001231 0.000001108 20 6 0.000000260 0.000001063 0.000000748 21 6 0.000000094 0.000000237 0.000000112 22 6 -0.000000041 -0.000000168 -0.000000339 23 6 -0.000000198 -0.000000881 -0.000000950 24 6 -0.000000227 -0.000001038 -0.000000441 25 6 -0.000000272 -0.000001644 -0.000000193 26 6 -0.000000350 -0.000002013 -0.000000570 27 6 -0.000000429 -0.000002679 -0.000000431 28 6 -0.000000387 -0.000002692 0.000000187 29 6 -0.000000267 -0.000002251 0.000000544 30 6 -0.000000240 -0.000001737 0.000000428 31 6 -0.000000491 -0.000003182 0.000000576 32 1 0.000000377 0.000002800 -0.000000709 33 1 0.000000356 0.000001853 0.000000808 34 1 0.000000107 0.000001007 -0.000000588 35 1 0.000000253 0.000001102 0.000001054 36 1 0.000000041 0.000000043 0.000000442 37 1 -0.000000241 -0.000001030 -0.000001368 38 1 -0.000000368 -0.000001923 -0.000001048 39 1 -0.000000489 -0.000002865 -0.000000669 40 1 -0.000000296 -0.000002389 0.000001108 41 1 -0.000000176 -0.000001446 0.000000726 42 1 0.000000162 0.000000823 0.000000457 43 1 0.000000078 0.000000774 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000029 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 68 79 DE= 4.55D-12 DEPred=-5.60D-12 R=-8.12D-01 Trust test=-8.12D-01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00009 0.00273 0.00391 0.00743 Eigenvalues --- 0.00996 0.01323 0.01561 0.01674 0.01731 Eigenvalues --- 0.01791 0.01843 0.01884 0.01996 0.02048 Eigenvalues --- 0.02089 0.02129 0.02143 0.02158 0.02173 Eigenvalues --- 0.02185 0.02205 0.02215 0.02249 0.02367 Eigenvalues --- 0.02464 0.02480 0.02519 0.02566 0.02778 Eigenvalues --- 0.03184 0.03292 0.04176 0.05203 0.05632 Eigenvalues --- 0.05886 0.06014 0.06629 0.06718 0.07423 Eigenvalues --- 0.07735 0.08528 0.09163 0.10091 0.12593 Eigenvalues --- 0.12986 0.14224 0.15711 0.15883 0.15932 Eigenvalues --- 0.15978 0.16000 0.16006 0.16053 0.16196 Eigenvalues --- 0.16422 0.16778 0.18005 0.19317 0.21042 Eigenvalues --- 0.22021 0.22451 0.22568 0.22876 0.23827 Eigenvalues --- 0.23899 0.24255 0.24421 0.24716 0.25051 Eigenvalues --- 0.25121 0.26033 0.27282 0.28073 0.28292 Eigenvalues --- 0.29585 0.30145 0.30823 0.32066 0.32636 Eigenvalues --- 0.33327 0.34051 0.34415 0.34679 0.34984 Eigenvalues --- 0.35042 0.35173 0.35306 0.35357 0.35429 Eigenvalues --- 0.35466 0.35558 0.35612 0.35691 0.35948 Eigenvalues --- 0.36143 0.36710 0.38273 0.39883 0.41852 Eigenvalues --- 0.42532 0.43777 0.45443 0.45835 0.46057 Eigenvalues --- 0.46614 0.47493 0.47978 0.48205 0.50157 Eigenvalues --- 0.50981 0.51587 0.51901 0.52223 0.53738 Eigenvalues --- 0.54839 0.55252 0.56925 0.58461 0.61630 Eigenvalues --- 0.64935 0.68027 1.29865 Eigenvalue 1 is 8.46D-06 Eigenvector: D57 D53 D58 D51 D54 1 0.30848 0.28231 0.25152 -0.22617 0.22535 D55 D52 D47 D48 D78 1 0.21469 -0.20236 -0.19832 -0.17451 -0.16718 Eigenvalue 2 is 9.44D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50294 0.49834 0.48150 0.47690 0.06260 D83 D90 D76 D78 D4 1 0.06117 0.05802 -0.05188 -0.04964 -0.04921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.48507259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82942 0.17058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 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2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 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D55 -2.48426 -0.00000 -0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00000 -0.00000 0.50801 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 0.00000 0.00000 0.00000 2.65605 D73 2.74673 0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11272 0.00000 0.00000 0.00001 0.00001 -0.11271 D76 3.01563 0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 0.00000 0.00000 0.00001 0.00001 1.20685 D78 -1.94799 0.00000 0.00000 0.00001 0.00001 -1.94798 D79 -2.73002 0.00000 0.00000 0.00001 0.00001 -2.73001 D80 0.39833 0.00000 0.00000 0.00001 0.00001 0.39834 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 -0.00000 -0.00000 0.00000 0.00000 -3.13248 D84 0.00317 -0.00000 -0.00000 0.00000 0.00000 0.00317 D85 -3.06011 -0.00000 -0.00000 0.00001 0.00001 -3.06010 D86 0.08280 0.00000 -0.00000 0.00001 0.00001 0.08281 D87 0.08768 0.00000 -0.00000 0.00001 0.00001 0.08769 D88 -3.05260 0.00000 -0.00000 0.00001 0.00001 -3.05258 D89 -3.13544 0.00000 -0.00000 0.00000 0.00000 -3.13544 D90 0.01178 0.00000 -0.00000 0.00000 0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.683459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646956 5.300927 7.296890 2 9 0 -1.111843 7.920877 3.842889 3 9 0 3.888537 9.620322 3.883639 4 8 0 3.115302 5.624537 4.903756 5 1 0 3.257233 5.387640 3.965619 6 7 0 5.256028 7.457449 0.950122 7 7 0 4.349318 6.053443 2.457857 8 7 0 4.951163 7.088697 3.082002 9 7 0 2.054267 7.542677 8.479327 10 7 0 -0.391019 9.413505 15.446503 11 6 0 4.555393 6.320521 1.180823 12 6 0 5.483273 7.914967 2.169701 13 6 0 4.939546 7.173738 4.534409 14 6 0 3.539844 6.927041 5.063274 15 6 0 2.419481 8.005370 4.927430 16 6 0 1.063622 7.509123 4.595368 17 6 0 0.117124 8.359815 4.155091 18 6 0 0.345508 9.791155 4.256642 19 6 0 1.633111 10.179865 4.202761 20 6 0 2.658688 9.344421 4.365316 21 6 0 3.075547 7.577839 6.296613 22 6 0 2.296291 6.917808 7.364835 23 6 0 1.009159 5.522545 8.872337 24 6 0 1.323806 6.765001 9.351215 25 6 0 0.953310 7.318349 10.667588 26 6 0 0.295838 6.536071 11.626628 27 6 0 -0.053134 7.070050 12.856692 28 6 0 0.257723 8.404741 13.144181 29 6 0 0.917549 9.195926 12.197661 30 6 0 1.260853 8.651220 10.969328 31 6 0 -0.101663 8.963468 14.419479 32 1 0 4.187263 5.673319 0.398025 33 1 0 6.011084 8.818770 2.437574 34 1 0 0.834588 6.458318 4.722752 35 1 0 -0.486001 10.427074 4.555340 36 1 0 3.702744 8.371894 6.689568 37 1 0 0.445224 4.733797 9.348271 38 1 0 0.056508 5.499029 11.418393 39 1 0 -0.561454 6.461196 13.595683 40 1 0 1.156005 10.228415 12.427120 41 1 0 1.771337 9.254546 10.228318 42 1 0 5.326027 8.148702 4.820256 43 1 0 5.584862 6.391832 4.943726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701065 5.051849 4.280288 0.977940 0.000000 6 N 7.612980 7.009469 3.892760 4.855256 4.168035 7 N 5.593324 5.935478 3.868824 2.772937 1.977192 8 N 5.646166 6.166970 2.860231 2.972026 2.558079 9 N 2.567003 5.627063 5.366703 4.194015 5.144402 10 N 9.353226 11.721407 12.331148 11.738827 12.701497 11 C 6.848712 6.462608 4.317245 4.051973 3.211008 12 C 6.916546 6.804053 2.896377 4.281170 3.816799 13 C 4.688270 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480542 2.911944 16 C 3.537602 2.338463 3.597759 2.802884 3.115960 17 C 4.644144 1.341826 3.985740 4.126901 4.327818 18 C 5.576650 2.406866 3.566704 5.044920 5.287134 19 C 5.777358 3.573137 2.345607 4.841415 5.065514 20 C 5.095839 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002562 4.685889 2.898316 3.849609 23 C 1.714040 5.962046 7.068926 4.493981 5.398881 24 C 2.543265 6.132706 6.680202 4.928489 5.885568 25 C 3.989078 7.155726 7.741874 6.384744 7.345208 26 C 4.700822 8.030307 9.076011 7.346922 8.293359 27 C 6.077129 9.115558 10.127010 8.682032 9.635363 28 C 6.764203 9.414025 10.020883 9.154227 10.116618 29 C 6.302429 8.691743 8.839109 8.413440 9.367160 30 C 4.986014 7.546470 7.619112 7.027869 7.980503 31 C 8.197753 10.675753 11.285260 10.585192 11.547810 32 H 7.361126 6.708139 5.274237 4.631749 3.697877 33 H 7.418477 7.315546 2.690501 4.966965 4.657389 34 H 2.936951 2.588789 4.475376 2.435079 2.754780 35 H 6.192171 2.679606 4.498735 6.012914 6.305194 36 H 3.745123 5.611349 3.076740 3.328991 4.064991 37 H 2.444169 6.549135 8.099182 5.260840 6.108015 38 H 4.422167 8.038573 9.404362 7.198087 8.111775 39 H 6.774814 9.876770 11.140301 9.474604 10.415039 40 H 7.130248 9.173706 8.990416 9.035239 9.972225 41 H 4.923398 7.131977 6.698603 6.582869 7.508811 42 H 5.270589 6.515620 2.260374 3.356439 3.554402 43 H 4.715354 6.956700 3.797954 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613862 6.142412 0.000000 10 N 15.679935 14.229045 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412435 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901360 12.349302 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915811 3.692299 3.264247 3.600478 10.978737 16 C 5.555787 4.181358 4.192853 4.008446 11.112596 17 C 6.123270 5.109933 5.112259 4.808248 11.351848 18 C 6.363370 5.765120 5.467643 5.080017 11.220431 19 C 5.578238 5.239258 4.671284 5.041939 11.450160 20 C 4.687259 4.162590 3.462749 4.531743 11.493398 21 C 5.775289 4.322305 3.753788 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251487 7.177758 2.308169 7.766578 24 C 9.301625 7.561641 7.250209 1.377876 6.863507 25 C 10.628353 8.973992 8.577685 2.459861 5.388407 26 C 11.808480 10.036432 9.746182 3.743105 4.831444 27 C 13.042381 11.338026 10.981252 4.881172 3.508998 28 C 13.212702 11.681920 11.180688 5.072631 2.595989 29 C 12.179977 10.794258 10.188508 4.225088 3.509226 30 C 10.852235 9.419776 8.847021 2.838746 4.832686 31 C 14.573831 13.090449 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168066 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897469 4.200833 4.476118 4.095767 11.190804 35 H 7.401836 6.848970 6.548148 5.492757 10.938636 36 H 6.015825 4.868331 4.027366 2.570664 9.722539 37 H 10.054404 8.028774 8.069397 3.351700 7.732232 38 H 11.851377 9.951221 9.796944 4.099469 5.634631 39 H 13.955137 12.179208 11.887817 5.847111 3.488654 40 H 12.498397 11.270041 10.563725 4.858512 3.489131 41 H 10.072614 8.790512 8.116158 2.463638 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132661 43 H 4.146389 2.796537 2.086435 5.127380 12.455922 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630108 4.123113 2.682687 1.560916 0.000000 16 C 5.026366 5.057854 3.890886 2.586393 1.481512 17 C 5.718673 5.738921 4.980604 3.820032 2.454177 18 C 6.263314 5.854232 5.294641 4.365499 2.817862 19 C 5.706696 4.907835 4.480994 3.867425 2.423211 20 C 4.783561 3.852576 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577298 22 C 6.610771 6.175807 3.881186 2.616045 2.671874 23 C 8.507169 8.406349 6.082105 4.783924 4.869879 24 C 8.797501 8.378409 6.036743 4.829443 4.723229 25 C 10.196537 9.648347 7.316206 6.184789 5.964149 26 C 11.282956 10.874019 8.501188 7.331714 7.179690 27 C 12.574825 12.065549 9.705565 8.582966 8.358340 28 C 12.881610 12.164927 9.877398 8.846296 8.505745 29 C 11.952932 11.092641 8.887696 7.932449 7.518609 30 C 10.587775 9.787969 7.558036 6.561102 6.185796 31 C 14.280593 13.503626 11.239730 10.244324 9.867782 32 H 1.080353 3.137429 4.463952 4.873964 5.392497 33 H 3.152731 1.080371 2.872463 4.071851 4.445292 34 H 5.138933 5.500015 4.171089 2.766598 2.224218 35 H 7.325763 6.901753 6.326231 5.358699 3.800649 36 H 5.939816 4.879371 2.758617 2.181506 2.210483 37 H 9.279999 9.329183 7.023212 5.722603 5.843348 38 H 11.212611 10.992035 8.604530 7.386500 7.348332 39 H 13.428725 13.007892 10.624284 9.478378 9.295647 40 H 12.381707 11.370661 9.270443 8.414748 7.923614 41 H 9.910430 8.972973 6.840168 5.934860 5.484519 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063663 3.638046 2.650376 22 C 3.088539 4.138913 4.660744 4.591246 3.875164 23 C 4.716134 5.576579 6.321875 6.624567 6.135220 24 C 4.820736 5.567694 6.005776 6.185754 5.770139 25 C 6.076217 6.648042 6.898146 7.102422 6.836075 26 C 7.139673 7.692973 8.056967 8.377311 8.136126 27 C 8.348018 8.798314 9.029074 9.349059 9.199468 28 C 8.633296 8.990301 8.995454 9.219097 9.149650 29 C 7.788549 8.125435 7.983815 8.086940 8.024914 30 C 6.478476 6.915696 6.870040 6.947069 6.785827 31 C 9.999308 10.284450 10.206286 10.434098 10.433162 32 H 5.544817 6.156203 6.826755 6.427182 5.617199 33 H 5.554155 6.156239 6.029370 4.912750 3.902699 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382290 3.706258 2.727272 37 H 5.538496 6.342300 7.177151 7.585975 7.140527 38 H 7.183901 7.806620 8.354432 8.744213 8.444186 39 H 9.205688 9.653496 9.956349 10.337872 10.192251 40 H 8.290924 8.543851 8.222214 8.238330 8.248163 41 H 5.939485 6.357754 6.162941 6.097758 5.930452 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792419 29 C 6.488261 5.517876 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325365 9.051908 9.463127 10.891671 33 H 5.004945 6.456876 8.791504 8.601569 9.775760 34 H 2.958423 3.054228 4.257370 4.664340 6.007897 35 H 4.882089 5.286715 6.702714 6.299730 7.006808 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949339 6.155250 5.899429 4.635146 3.406689 41 H 4.468849 3.733022 4.043196 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201773 7.348567 43 H 3.087650 4.117417 6.093169 6.141809 7.421072 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234432 13.614934 12.740926 11.365923 33 H 11.059542 12.181576 12.161580 11.015700 9.766453 34 H 6.925301 8.205074 8.662667 7.960883 6.634021 35 H 8.108902 8.964899 8.855006 7.867067 6.880726 36 H 6.273102 7.337222 7.316507 6.226992 4.935301 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615688 9.730528 9.748897 8.657798 7.388454 43 H 8.523835 9.739713 9.983871 9.070079 7.753049 31 32 33 34 35 31 C 0.000000 32 H 15.027346 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058770 5.528102 6.131059 0.000000 35 H 9.979534 7.856262 7.020235 4.186050 0.000000 36 H 8.635682 6.862986 4.858764 3.969441 5.130719 37 H 6.626187 9.746408 9.768498 4.951869 7.500185 38 H 4.586269 11.770388 11.275317 6.808616 8.466489 39 H 2.674212 14.048105 13.162820 8.982085 9.872268 40 H 2.674194 13.215012 11.195978 8.583370 8.043666 41 H 4.599858 10.737623 8.880374 6.245610 6.217159 42 H 11.057520 5.194269 2.568165 4.799992 6.248266 43 H 11.346355 4.809672 3.514611 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626475 2.241001 0.000000 39 H 8.338380 4.694446 2.459316 0.000000 40 H 6.546148 6.338403 4.959185 4.301993 0.000000 41 H 4.127003 4.792727 4.296606 4.958212 2.482295 42 H 2.485798 7.482428 8.850085 10.701319 8.920688 43 H 3.242064 6.968858 8.560439 10.613123 9.504490 41 42 43 41 H 0.000000 42 H 6.565504 0.000000 43 H 7.117936 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049485943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. 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 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1943 59. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000087 -0.000000106 -0.000001066 2 9 0.000000234 0.000001445 -0.000000089 3 9 0.000000326 0.000001293 0.000000980 4 8 0.000000070 0.000000903 -0.000000779 5 1 0.000000146 0.000001261 -0.000000899 6 7 0.000000416 0.000002543 0.000000144 7 7 0.000000268 0.000001888 -0.000000547 8 7 0.000000216 0.000001627 -0.000000016 9 7 -0.000000053 -0.000000685 -0.000000129 10 7 -0.000000504 -0.000003701 0.000000641 11 6 0.000000337 0.000002406 -0.000000373 12 6 0.000000330 0.000002014 0.000000373 13 6 0.000000136 0.000000965 0.000000006 14 6 0.000000108 0.000000744 -0.000000176 15 6 0.000000159 0.000000769 0.000000233 16 6 0.000000093 0.000001084 -0.000000105 17 6 0.000000245 0.000001326 0.000000245 18 6 0.000000193 0.000001157 0.000000830 19 6 0.000000073 0.000001341 0.000001046 20 6 0.000000346 0.000001035 0.000000920 21 6 -0.000000005 0.000000219 0.000000015 22 6 -0.000000045 -0.000000172 -0.000000260 23 6 -0.000000229 -0.000000877 -0.000001029 24 6 -0.000000162 -0.000001068 -0.000000425 25 6 -0.000000272 -0.000001629 -0.000000189 26 6 -0.000000412 -0.000002036 -0.000000521 27 6 -0.000000411 -0.000002433 -0.000000359 28 6 -0.000000399 -0.000002696 0.000000260 29 6 -0.000000331 -0.000002365 0.000000724 30 6 -0.000000219 -0.000001676 0.000000450 31 6 -0.000000440 -0.000003286 0.000000315 32 1 0.000000392 0.000002806 -0.000000714 33 1 0.000000329 0.000001867 0.000000800 34 1 0.000000122 0.000001011 -0.000000576 35 1 0.000000288 0.000001092 0.000001046 36 1 0.000000040 0.000000043 0.000000443 37 1 -0.000000258 -0.000001032 -0.000001364 38 1 -0.000000395 -0.000001933 -0.000001091 39 1 -0.000000497 -0.000002858 -0.000000715 40 1 -0.000000260 -0.000002427 0.000001093 41 1 -0.000000142 -0.000001461 0.000000702 42 1 0.000000155 0.000000829 0.000000461 43 1 0.000000098 0.000000771 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001081 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 0.000000049 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 68 80 DE= -4.55D-13 DEPred=-3.68D-12 R= 1.23D-01 Trust test= 1.23D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00013 0.00181 0.00293 0.00558 Eigenvalues --- 0.00847 0.01277 0.01563 0.01662 0.01754 Eigenvalues --- 0.01803 0.01845 0.01886 0.02016 0.02050 Eigenvalues --- 0.02091 0.02142 0.02154 0.02166 0.02184 Eigenvalues --- 0.02198 0.02205 0.02217 0.02254 0.02348 Eigenvalues --- 0.02456 0.02495 0.02514 0.02568 0.02759 Eigenvalues --- 0.03208 0.03354 0.04220 0.05283 0.05584 Eigenvalues --- 0.05897 0.06034 0.06719 0.06741 0.07410 Eigenvalues --- 0.07773 0.08617 0.09194 0.10481 0.12401 Eigenvalues --- 0.13073 0.14843 0.15803 0.15923 0.15944 Eigenvalues --- 0.15991 0.16002 0.16006 0.16070 0.16204 Eigenvalues --- 0.16678 0.17068 0.18017 0.19581 0.20980 Eigenvalues --- 0.22001 0.22436 0.22839 0.22878 0.23709 Eigenvalues --- 0.23970 0.24233 0.24589 0.24836 0.25018 Eigenvalues --- 0.25283 0.26083 0.27361 0.27942 0.28186 Eigenvalues --- 0.29872 0.30585 0.30997 0.32000 0.32379 Eigenvalues --- 0.33314 0.33982 0.34372 0.34616 0.34989 Eigenvalues --- 0.35071 0.35278 0.35349 0.35428 0.35447 Eigenvalues --- 0.35463 0.35566 0.35643 0.35700 0.35961 Eigenvalues --- 0.36142 0.36806 0.38582 0.40006 0.41908 Eigenvalues --- 0.42533 0.43361 0.45797 0.46176 0.46547 Eigenvalues --- 0.46802 0.47833 0.48026 0.49135 0.50206 Eigenvalues --- 0.51044 0.51764 0.51853 0.52313 0.53954 Eigenvalues --- 0.55127 0.55295 0.57110 0.58456 0.61474 Eigenvalues --- 0.64938 0.69382 1.29869 Eigenvalue 1 is 5.79D-06 Eigenvector: D85 D87 D86 D88 D5 1 0.48182 0.46833 0.45267 0.43918 -0.12519 D6 D7 D75 D76 D77 1 -0.11672 -0.10902 0.10792 0.08497 0.08080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.55935532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: -0.00600 0.51834 0.48766 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 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-0.48707 D36 -0.86411 -0.00000 -0.00000 -0.00000 -0.00000 -0.86412 D37 2.91928 -0.00000 -0.00000 -0.00000 -0.00000 2.91928 D38 1.61520 -0.00000 -0.00000 -0.00000 -0.00000 1.61520 D39 -0.03993 0.00000 -0.00000 0.00000 0.00000 -0.03993 D40 -2.56012 0.00000 -0.00000 0.00000 -0.00000 -2.56012 D41 2.45096 0.00000 -0.00000 0.00000 0.00000 2.45096 D42 -0.06924 0.00000 0.00000 0.00000 0.00000 -0.06924 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 -0.00000 -0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 -0.00000 0.00000 0.00000 0.00000 -2.39734 D46 0.19806 -0.00000 -0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 0.00000 0.00000 -0.00000 0.00000 -2.87008 D48 0.28659 -0.00000 0.00000 -0.00000 0.00000 0.28659 D49 -0.28107 0.00000 0.00000 -0.00000 0.00000 -0.28106 D50 2.87561 -0.00000 0.00000 -0.00000 0.00000 2.87561 D51 2.29942 0.00000 0.00000 -0.00000 0.00000 2.29942 D52 -0.82709 0.00000 0.00000 -0.00000 0.00000 -0.82709 D53 0.06213 0.00000 -0.00000 -0.00000 -0.00000 0.06213 D54 3.06653 -0.00000 -0.00000 0.00000 0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 -0.00000 -0.00000 1.22941 D58 -2.04937 -0.00000 -0.00000 0.00000 -0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50801 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 -0.00000 -0.00000 2.65605 D73 2.74674 -0.00000 -0.00000 0.00000 0.00000 2.74674 D74 -0.25210 0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11271 -0.00000 -0.00001 -0.00001 -0.00002 -0.11273 D76 3.01564 -0.00000 -0.00001 -0.00001 -0.00002 3.01562 D77 1.20685 -0.00000 -0.00001 -0.00001 -0.00002 1.20684 D78 -1.94798 -0.00000 -0.00001 -0.00001 -0.00002 -1.94800 D79 -2.73001 -0.00000 -0.00000 -0.00001 -0.00001 -2.73003 D80 0.39834 -0.00000 -0.00000 -0.00001 -0.00002 0.39832 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00001 0.00001 -3.13938 D83 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D84 0.00317 0.00000 -0.00000 0.00000 0.00000 0.00317 D85 -3.06010 -0.00000 -0.00001 0.00001 -0.00001 -3.06011 D86 0.08281 -0.00000 -0.00001 0.00000 -0.00001 0.08280 D87 0.08769 -0.00000 -0.00001 0.00000 -0.00001 0.08768 D88 -3.05258 -0.00000 -0.00001 -0.00000 -0.00002 -3.05260 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00001 -3.13545 D90 0.01179 -0.00000 -0.00000 -0.00000 -0.00001 0.01178 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 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 0.000029 0.000004 NO Predicted change in Energy=-2.110004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646921 5.300944 7.296879 2 9 0 -1.111849 7.920856 3.842851 3 9 0 3.888523 9.620326 3.883632 4 8 0 3.115299 5.624543 4.903761 5 1 0 3.257238 5.387642 3.965626 6 7 0 5.256063 7.457438 0.950135 7 7 0 4.349347 6.053436 2.457870 8 7 0 4.951170 7.088702 3.082014 9 7 0 2.054249 7.542688 8.479323 10 7 0 -0.390951 9.413478 15.446540 11 6 0 4.555438 6.320503 1.180837 12 6 0 5.483283 7.914971 2.169713 13 6 0 4.939539 7.173753 4.534421 14 6 0 3.539833 6.927050 5.063276 15 6 0 2.419465 8.005371 4.927417 16 6 0 1.063612 7.509117 4.595348 17 6 0 0.117113 8.359802 4.155060 18 6 0 0.345489 9.791143 4.256607 19 6 0 1.633091 10.179860 4.202731 20 6 0 2.658670 9.344421 4.365298 21 6 0 3.075525 7.577852 6.296608 22 6 0 2.296266 6.917822 7.364828 23 6 0 1.009128 5.522560 8.872327 24 6 0 1.323784 6.765013 9.351210 25 6 0 0.953301 7.318354 10.667589 26 6 0 0.295819 6.536078 11.626623 27 6 0 -0.053135 7.070050 12.856696 28 6 0 0.257751 8.404731 13.144199 29 6 0 0.917586 9.195915 12.197685 30 6 0 1.260871 8.651216 10.969343 31 6 0 -0.101613 8.963448 14.419507 32 1 0 4.187329 5.673289 0.398039 33 1 0 6.011080 8.818782 2.437585 34 1 0 0.834582 6.458311 4.722736 35 1 0 -0.486025 10.427060 4.555296 36 1 0 3.702716 8.371910 6.689562 37 1 0 0.445192 4.733813 9.348261 38 1 0 0.056468 5.499044 11.418378 39 1 0 -0.561462 6.461197 13.595683 40 1 0 1.156065 10.228396 12.427155 41 1 0 1.771363 9.254542 10.228337 42 1 0 5.326009 8.148721 4.820264 43 1 0 5.584857 6.391855 4.943748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138585 0.000000 3 F 5.944081 5.281438 0.000000 4 O 2.826280 4.926192 4.195810 0.000000 5 H 3.701065 5.051848 4.280287 0.977940 0.000000 6 N 7.612984 7.009485 3.892770 4.855259 4.168038 7 N 5.593331 5.935494 3.868832 2.772942 1.977197 8 N 5.646169 6.166973 2.860232 2.972027 2.558081 9 N 2.567003 5.627083 5.366705 4.194014 5.144402 10 N 9.353226 11.721485 12.331161 11.738824 12.701497 11 C 6.848718 6.462631 4.317257 4.051978 3.211013 12 C 6.916548 6.804058 2.896380 4.281171 3.816801 13 C 4.688274 6.136426 2.741146 2.421634 2.518701 14 C 3.349077 4.910727 2.960892 1.379202 1.911667 15 C 3.677648 3.695079 2.419855 2.480542 2.911943 16 C 3.537590 2.338464 3.597759 2.802884 3.115959 17 C 4.644130 1.341826 3.985741 4.126901 4.327817 18 C 5.576635 2.406865 3.566704 5.044920 5.287132 19 C 5.777349 3.573137 2.345608 4.841415 5.065513 20 C 5.095832 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865457 3.264218 2.399379 3.203672 22 C 1.743720 5.002565 4.685887 2.898316 3.849609 23 C 1.714040 5.962047 7.068924 4.493982 5.398882 24 C 2.543265 6.132724 6.680203 4.928489 5.885568 25 C 3.989078 7.155760 7.741878 6.384743 7.345208 26 C 4.700821 8.030333 9.076014 7.346920 8.293358 27 C 6.077129 9.115599 10.127016 8.682029 9.635361 28 C 6.764203 9.414086 10.020892 9.154225 10.116617 29 C 6.302430 8.691813 8.839121 8.413439 9.367161 30 C 4.986016 7.546529 7.619123 7.027868 7.980504 31 C 8.197753 10.675824 11.285271 10.585189 11.547809 32 H 7.361134 6.708173 5.274253 4.631755 3.697883 33 H 7.418477 7.315543 2.690497 4.966965 4.657390 34 H 2.936937 2.588790 4.475376 2.435079 2.754779 35 H 6.192156 2.679606 4.498736 6.012914 6.305193 36 H 3.745125 5.611351 3.076737 3.328990 4.064989 37 H 2.444168 6.549134 8.099180 5.260841 6.108016 38 H 4.422165 8.038579 9.404362 7.198085 8.111773 39 H 6.774812 9.876804 11.140305 9.474601 10.415037 40 H 7.130250 9.173791 8.990432 9.035237 9.972226 41 H 4.923400 7.132045 6.698615 6.582869 7.508814 42 H 5.270592 6.515618 2.260369 3.356440 3.554403 43 H 4.715363 6.956701 3.797950 2.586326 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182149 6.613867 6.142410 0.000000 10 N 15.679943 14.229049 13.668369 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811375 15.412447 12 C 1.322247 2.198672 1.340954 7.190831 14.595420 13 C 3.609401 2.432180 1.454941 4.901353 12.349284 14 C 4.488283 2.864725 2.437909 3.775626 11.377414 15 C 4.915821 3.692311 3.264249 3.600485 10.978758 16 C 5.555799 4.181372 4.192856 4.008460 11.112637 17 C 6.123285 5.109949 5.112262 4.808266 11.351910 18 C 6.363385 5.765135 5.467646 5.080034 11.220498 19 C 5.578252 5.239271 4.671286 5.041953 11.450211 20 C 4.687270 4.162601 3.462750 4.531751 11.493427 21 C 5.775294 4.322311 3.753788 2.410081 9.955261 22 C 7.085187 5.388927 5.041846 1.300434 8.874880 23 C 9.194637 7.251493 7.177759 2.308169 7.766578 24 C 9.301631 7.561647 7.250208 1.377876 6.863506 25 C 10.628360 8.973997 8.577683 2.459862 5.388406 26 C 11.808486 10.036436 9.746180 3.743105 4.831443 27 C 13.042387 11.338030 10.981248 4.881172 3.508998 28 C 13.212710 11.681925 11.180683 5.072631 2.595989 29 C 12.179986 10.794264 10.188503 4.225089 3.509225 30 C 10.852244 9.419783 8.847017 2.838746 4.832686 31 C 14.573838 13.090453 12.553248 6.477043 1.158032 32 H 2.151787 2.100872 3.128988 8.564568 16.168086 33 H 2.153095 3.226285 2.128820 7.333998 14.511118 34 H 5.897480 4.200847 4.476121 4.095779 11.190840 35 H 7.401852 6.848985 6.548151 5.492775 10.938719 36 H 6.015827 4.868334 4.027364 2.570661 9.722532 37 H 10.054409 8.028780 8.069398 3.351700 7.732232 38 H 11.851381 9.951224 9.796943 4.099470 5.634631 39 H 13.955142 12.179211 11.887813 5.847111 3.488654 40 H 12.498407 11.270048 10.563719 4.858512 3.489131 41 H 10.072624 8.790519 8.116154 2.463639 5.650708 42 H 3.932006 3.305298 2.070183 4.945746 12.132640 43 H 4.146387 2.796534 2.086435 5.127368 12.455887 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058655 3.622939 1.516484 0.000000 15 C 4.630122 4.123116 2.682686 1.560916 0.000000 16 C 5.026385 5.057858 3.890886 2.586393 1.481512 17 C 5.718695 5.738925 4.980604 3.820032 2.454176 18 C 6.263336 5.854236 5.294639 4.365498 2.817862 19 C 5.706715 4.907837 4.480993 3.867425 2.423212 20 C 4.783576 3.852578 3.153215 2.665952 1.471819 21 C 5.471945 4.789803 2.596757 1.469773 1.577298 22 C 6.610779 6.175808 3.881185 2.616044 2.671875 23 C 8.507177 8.406351 6.082105 4.783925 4.869879 24 C 8.797510 8.378409 6.036738 4.829442 4.723235 25 C 10.196547 9.648346 7.316198 6.184788 5.964160 26 C 11.282964 10.874019 8.501182 7.331713 7.179697 27 C 12.574834 12.065547 9.705555 8.582964 8.358351 28 C 12.881621 12.164925 9.877384 8.846295 8.505763 29 C 11.952945 11.092638 8.887680 7.932447 7.518632 30 C 10.587787 9.787967 7.558023 6.561101 6.185816 31 C 14.280605 13.503623 11.239713 10.244321 9.867802 32 H 1.080353 3.137429 4.463952 4.873971 5.392515 33 H 3.152730 1.080371 2.872463 4.071850 4.445290 34 H 5.138951 5.500019 4.171090 2.766599 2.224218 35 H 7.325785 6.901756 6.326230 5.358698 3.800648 36 H 5.939820 4.879370 2.758613 2.181504 2.210484 37 H 9.280007 9.329184 7.023212 5.722604 5.843347 38 H 11.212617 10.992035 8.604528 7.386499 7.348333 39 H 13.428733 13.007890 10.624275 9.478376 9.295657 40 H 12.381722 11.370658 9.270424 8.414746 7.923641 41 H 9.910445 8.972972 6.840153 5.934860 5.484543 42 H 4.145069 2.665483 1.087028 2.177604 2.912049 43 H 3.901832 3.166302 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442432 2.733713 2.358428 1.332741 0.000000 21 C 2.635679 3.734952 4.063663 3.638047 2.650376 22 C 3.088541 4.138916 4.660745 4.591248 3.875165 23 C 4.716134 5.576579 6.321874 6.624568 6.135220 24 C 4.820747 5.567709 6.005790 6.185765 5.770146 25 C 6.076238 6.648071 6.898175 7.102445 6.836088 26 C 7.139687 7.692994 8.056988 8.377328 8.136135 27 C 8.348039 8.798347 9.029107 9.349085 9.199483 28 C 8.633330 8.990351 8.995506 9.219138 9.149674 29 C 7.788589 8.125493 7.983878 8.086988 8.024943 30 C 6.478511 6.915746 6.870093 6.947110 6.785851 31 C 9.999346 10.284508 10.206347 10.434145 10.433188 32 H 5.544842 6.156234 6.826785 6.427207 5.617219 33 H 5.554153 6.156235 6.029366 4.912745 3.902695 34 H 1.082994 2.110139 3.400626 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331263 36 H 3.477789 4.390945 4.382290 3.706260 2.727272 37 H 5.538495 6.342299 7.177149 7.585975 7.140526 38 H 7.183903 7.806625 8.354437 8.744218 8.444188 39 H 9.205706 9.653524 9.956377 10.337895 10.192264 40 H 8.290972 8.543922 8.222291 8.238389 8.248198 41 H 5.939527 6.357814 6.163004 6.097808 5.930482 42 H 4.315983 5.255440 5.274546 4.259638 2.958274 43 H 4.670259 5.864390 6.283176 5.523997 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539874 1.475228 0.000000 26 C 6.100911 4.723390 3.020293 2.507315 1.401423 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955796 3.765195 2.422334 30 C 5.126357 4.131492 3.774829 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705480 4.230374 32 H 6.297347 7.325375 9.051919 9.463140 10.891686 33 H 5.004943 6.456874 8.791502 8.601565 9.775755 34 H 2.958423 3.054230 4.257370 4.664350 6.007915 35 H 4.882089 5.286716 6.702713 6.299745 7.006842 36 H 1.085501 2.132712 4.487614 3.914819 4.949137 37 H 4.931510 3.482869 1.080120 2.213077 2.945956 38 H 6.298308 4.843645 2.718545 2.735316 2.162842 39 H 8.231105 6.870129 5.065361 4.654246 3.406312 40 H 6.949340 6.155251 5.899430 4.635147 3.406689 41 H 4.468850 3.733024 4.043198 2.677206 2.147322 42 H 2.751393 4.143580 6.476990 6.201768 7.348557 43 H 3.087647 4.117414 6.093169 6.141800 7.421056 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915089 13.234447 13.614953 12.740947 11.365943 33 H 11.059537 12.181570 12.161571 11.015691 9.766445 34 H 6.925313 8.205094 8.662697 7.960918 6.634052 35 H 8.108926 8.964940 8.855070 7.867143 6.880789 36 H 6.273101 7.337220 7.316502 6.226985 4.935295 37 H 2.908850 4.244461 5.283930 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615680 9.730517 9.748880 8.657779 7.388438 43 H 8.523822 9.739694 9.983843 9.070048 7.753023 31 32 33 34 35 31 C 0.000000 32 H 15.027366 0.000000 33 H 13.451855 4.168926 0.000000 34 H 10.058804 5.528126 6.131058 0.000000 35 H 9.979609 7.856294 7.020230 4.186049 0.000000 36 H 8.635675 6.862993 4.858760 3.969441 5.130720 37 H 6.626187 9.746418 9.768497 4.951868 7.500182 38 H 4.586269 11.770397 11.275314 6.808617 8.466495 39 H 2.674212 14.048118 13.162814 8.982101 9.872302 40 H 2.674194 13.215036 11.195967 8.583412 8.043761 41 H 4.599857 10.737645 8.880366 6.245647 6.217234 42 H 11.057501 5.194269 2.568164 4.799991 6.248262 43 H 11.346323 4.809666 3.514612 4.755878 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626476 2.240998 0.000000 39 H 8.338378 4.694444 2.459315 0.000000 40 H 6.546139 6.338405 4.959185 4.301994 0.000000 41 H 4.126995 4.792730 4.296607 4.958212 2.482294 42 H 2.485793 7.482428 8.850082 10.701310 8.920665 43 H 3.242058 6.968859 8.560434 10.613106 9.504453 41 42 43 41 H 0.000000 42 H 6.565485 0.000000 43 H 7.117906 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277819 0.0637782 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4038094636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000020 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. 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 3.55D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1219 348. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000115 -0.000000140 -0.000001049 2 9 0.000000289 0.000001486 -0.000000057 3 9 0.000000107 0.000001320 0.000000918 4 8 0.000000104 0.000000919 -0.000001029 5 1 0.000000226 0.000001125 -0.000000825 6 7 0.000000319 0.000002525 0.000000428 7 7 0.000000223 0.000001848 -0.000000429 8 7 0.000000360 0.000001588 0.000000145 9 7 -0.000000213 -0.000000666 -0.000000022 10 7 -0.000000557 -0.000003716 0.000000514 11 6 0.000000291 0.000002417 -0.000000530 12 6 0.000000472 0.000002010 0.000000273 13 6 0.000000140 0.000001050 -0.000000185 14 6 0.000000009 0.000000448 -0.000000372 15 6 0.000000416 0.000001038 0.000000230 16 6 0.000000019 0.000001037 -0.000000176 17 6 0.000000132 0.000001048 0.000000359 18 6 0.000000353 0.000001443 0.000000600 19 6 0.000000286 0.000000993 0.000001204 20 6 0.000000251 0.000001336 0.000000970 21 6 -0.000000113 0.000000437 0.000000077 22 6 0.000000038 -0.000000349 -0.000000104 23 6 -0.000000143 -0.000000806 -0.000001044 24 6 -0.000000027 -0.000001019 -0.000000415 25 6 -0.000000166 -0.000001574 -0.000000201 26 6 -0.000000298 -0.000001935 -0.000000647 27 6 -0.000000416 -0.000002578 -0.000000449 28 6 -0.000000389 -0.000002753 0.000000186 29 6 -0.000000307 -0.000002333 0.000000555 30 6 -0.000000233 -0.000001971 0.000000359 31 6 -0.000000507 -0.000003111 0.000000784 32 1 0.000000278 0.000002822 -0.000000748 33 1 0.000000311 0.000001889 0.000000824 34 1 0.000000077 0.000001019 -0.000000642 35 1 0.000000208 0.000001097 0.000001092 36 1 -0.000000039 0.000000147 0.000000562 37 1 -0.000000274 -0.000001022 -0.000001405 38 1 -0.000000376 -0.000001931 -0.000001053 39 1 -0.000000500 -0.000002832 -0.000000636 40 1 -0.000000344 -0.000002380 0.000001122 41 1 -0.000000181 -0.000001447 0.000000646 42 1 0.000000223 0.000000843 0.000000472 43 1 0.000000070 0.000000676 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000098 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 68 81 DE= 1.32D-10 DEPred=-2.11D-11 R=-6.27D+00 Trust test=-6.27D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00002 0.00025 0.00101 0.00350 0.00409 Eigenvalues --- 0.00796 0.01344 0.01559 0.01590 0.01710 Eigenvalues --- 0.01801 0.01838 0.01896 0.01990 0.02051 Eigenvalues --- 0.02090 0.02139 0.02151 0.02167 0.02181 Eigenvalues --- 0.02205 0.02207 0.02252 0.02262 0.02343 Eigenvalues --- 0.02446 0.02486 0.02525 0.02558 0.02768 Eigenvalues --- 0.03248 0.03279 0.04319 0.05246 0.05556 Eigenvalues --- 0.05914 0.06028 0.06709 0.06747 0.07414 Eigenvalues --- 0.07553 0.08485 0.09085 0.09899 0.12261 Eigenvalues --- 0.12398 0.12937 0.15655 0.15896 0.15955 Eigenvalues --- 0.15993 0.16001 0.16007 0.16047 0.16168 Eigenvalues --- 0.16258 0.16862 0.17955 0.18854 0.20962 Eigenvalues --- 0.21973 0.22366 0.22741 0.22969 0.23524 Eigenvalues --- 0.23945 0.24237 0.24571 0.24851 0.25039 Eigenvalues --- 0.25292 0.26021 0.27361 0.27911 0.27976 Eigenvalues --- 0.29641 0.29831 0.30423 0.31914 0.32355 Eigenvalues --- 0.33240 0.33765 0.34351 0.34595 0.34977 Eigenvalues --- 0.35024 0.35267 0.35301 0.35351 0.35429 Eigenvalues --- 0.35464 0.35568 0.35623 0.35691 0.35940 Eigenvalues --- 0.36137 0.36330 0.38508 0.40042 0.41920 Eigenvalues --- 0.42532 0.43513 0.45671 0.45971 0.46576 Eigenvalues --- 0.46743 0.47690 0.47968 0.49913 0.50240 Eigenvalues --- 0.50690 0.51190 0.51761 0.52391 0.53712 Eigenvalues --- 0.54636 0.55162 0.56820 0.58570 0.61209 Eigenvalues --- 0.64916 0.67994 1.29932 Eigenvalue 1 is 1.71D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.43073 0.39010 0.35418 0.31356 -0.17165 D77 D79 D76 D78 D80 1 -0.16981 -0.16459 -0.15478 -0.15294 -0.14771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.75703658D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10469 -0.01896 0.91428 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 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1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13167 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D5 -0.89806 0.00000 0.00000 0.00000 0.00001 -0.89805 D6 1.64437 0.00000 0.00000 -0.00000 0.00000 1.64437 D7 2.86392 0.00000 0.00000 -0.00000 0.00000 2.86393 D8 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00551 -0.00000 0.00000 0.00000 0.00000 0.00551 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13374 -0.00000 -0.00001 -0.00001 -0.00001 3.13373 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 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13426 D18 -3.13700 0.00000 0.00001 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D37 2.91928 0.00000 0.00000 0.00001 0.00001 2.91929 D38 1.61520 0.00000 0.00000 0.00001 0.00001 1.61521 D39 -0.03993 -0.00000 -0.00000 0.00000 0.00000 -0.03992 D40 -2.56012 0.00000 0.00000 -0.00000 -0.00000 -2.56012 D41 2.45096 -0.00000 -0.00000 -0.00000 -0.00000 2.45095 D42 -0.06924 -0.00000 -0.00000 -0.00000 -0.00000 -0.06925 D43 0.07406 0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66947 0.00000 0.00000 0.00000 0.00000 2.66947 D45 -2.39734 0.00000 -0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 0.00000 -0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28659 -0.00000 0.00000 -0.00000 -0.00000 0.28659 D49 -0.28106 0.00000 0.00000 0.00000 0.00000 -0.28106 D50 2.87561 0.00000 0.00000 0.00000 0.00000 2.87561 D51 2.29942 -0.00000 0.00000 -0.00000 0.00000 2.29942 D52 -0.82709 -0.00000 0.00000 -0.00000 -0.00000 -0.82709 D53 0.06213 -0.00000 0.00000 0.00000 0.00000 0.06213 D54 3.06653 -0.00000 -0.00000 0.00000 -0.00000 3.06653 D55 -2.48426 0.00000 0.00000 -0.00000 0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22941 0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83376 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00001 0.50608 D70 -2.43534 -0.00000 -0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 0.00000 0.00000 0.00001 0.00001 -0.27034 D72 2.65605 -0.00000 0.00000 0.00001 0.00001 2.65606 D73 2.74674 -0.00000 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0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13655 -0.00000 -0.00000 -0.00001 -0.00001 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00001 -0.00395 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14108 0.00000 0.00000 0.00000 0.00001 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.914391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646982 5.300915 7.296899 2 9 0 -1.111836 7.920877 3.842910 3 9 0 3.888543 9.620323 3.883646 4 8 0 3.115309 5.624533 4.903757 5 1 0 3.257239 5.387637 3.965619 6 7 0 5.255998 7.457461 0.950113 7 7 0 4.349293 6.053455 2.457851 8 7 0 4.951157 7.088699 3.081995 9 7 0 2.054284 7.542670 8.479331 10 7 0 -0.391070 9.413526 15.446476 11 6 0 4.555355 6.320538 1.180816 12 6 0 5.483263 7.914970 2.169692 13 6 0 4.939553 7.173733 4.534402 14 6 0 3.539853 6.927035 5.063276 15 6 0 2.419491 8.005367 4.927437 16 6 0 1.063631 7.509121 4.595380 17 6 0 0.117132 8.359813 4.155109 18 6 0 0.345516 9.791154 4.256658 19 6 0 1.633119 10.179866 4.202776 20 6 0 2.658695 9.344419 4.365327 21 6 0 3.075563 7.577833 6.296617 22 6 0 2.296311 6.917800 7.364841 23 6 0 1.009185 5.522533 8.872345 24 6 0 1.323825 6.764993 9.351221 25 6 0 0.953320 7.318344 10.667589 26 6 0 0.295833 6.536072 11.626623 27 6 0 -0.053153 7.070058 12.856681 28 6 0 0.257705 8.404748 13.144169 29 6 0 0.917547 9.195928 12.197654 30 6 0 1.260865 8.651214 10.969328 31 6 0 -0.101699 8.963483 14.419459 32 1 0 4.187206 5.673346 0.398018 33 1 0 6.011085 8.818766 2.437564 34 1 0 0.834597 6.458316 4.722763 35 1 0 -0.485995 10.427072 4.555353 36 1 0 3.702760 8.371887 6.689572 37 1 0 0.445254 4.733784 9.348281 38 1 0 0.056500 5.499032 11.418390 39 1 0 -0.561486 6.461209 13.595668 40 1 0 1.156002 10.228417 12.427112 41 1 0 1.771359 9.254537 10.228321 42 1 0 5.326038 8.148695 4.820251 43 1 0 5.584870 6.391823 4.943710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138611 0.000000 3 F 5.944087 5.281436 0.000000 4 O 2.826277 4.926191 4.195814 0.000000 5 H 3.701064 5.051849 4.280292 0.977940 0.000000 6 N 7.612974 7.009447 3.892752 4.855252 4.168032 7 N 5.593316 5.935452 3.868815 2.772931 1.977185 8 N 5.646163 6.166961 2.860230 2.972025 2.558078 9 N 2.567004 5.627056 5.366700 4.194015 5.144402 10 N 9.353226 11.721359 12.331135 11.738829 12.701497 11 C 6.848703 6.462576 4.317234 4.051968 3.211002 12 C 6.916544 6.804045 2.896377 4.281170 3.816798 13 C 4.688268 6.136424 2.741151 2.421634 2.518697 14 C 3.349075 4.910726 2.960896 1.379202 1.911667 15 C 3.677659 3.695079 2.419854 2.480543 2.911946 16 C 3.537609 2.338464 3.597758 2.802883 3.115961 17 C 4.644152 1.341826 3.985739 4.126900 4.327819 18 C 5.576659 2.406865 3.566702 5.044921 5.287135 19 C 5.777365 3.573138 2.345606 4.841417 5.065518 20 C 5.095842 4.064025 1.349320 3.786286 4.021710 21 C 2.868059 4.865457 3.264220 2.399379 3.203673 22 C 1.743720 5.002562 4.685889 2.898316 3.849609 23 C 1.714040 5.962047 7.068925 4.493980 5.398880 24 C 2.543265 6.132700 6.680199 4.928489 5.885568 25 C 3.989078 7.155709 7.741869 6.384744 7.345208 26 C 4.700823 8.030281 9.076005 7.346924 8.293360 27 C 6.077130 9.115524 10.127003 8.682034 9.635363 28 C 6.764203 9.413989 10.020873 9.154228 10.116617 29 C 6.302429 8.691715 8.839099 8.413440 9.367158 30 C 4.986014 7.546452 7.619105 7.027868 7.980501 31 C 8.197753 10.675711 11.285248 10.585194 11.547810 32 H 7.361113 6.708094 5.274223 4.631741 3.697870 33 H 7.418477 7.315546 2.690508 4.966966 4.657389 34 H 2.936958 2.588789 4.475376 2.435077 2.754780 35 H 6.192185 2.679602 4.498735 6.012916 6.305196 36 H 3.745122 5.611349 3.076740 3.328992 4.064992 37 H 2.444168 6.549138 8.099181 5.260839 6.108014 38 H 4.422168 8.038547 9.404359 7.198091 8.111778 39 H 6.774815 9.876731 11.140293 9.474607 10.415041 40 H 7.130248 9.173678 8.990405 9.035237 9.972223 41 H 4.923397 7.131967 6.698595 6.582866 7.508808 42 H 5.270587 6.515621 2.260378 3.356440 3.554401 43 H 4.715352 6.956698 3.797956 2.586322 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182137 6.613853 6.142411 0.000000 10 N 15.679927 14.229038 13.668380 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811357 15.412422 12 C 1.322247 2.198672 1.340954 7.190832 14.595426 13 C 3.609400 2.432179 1.454941 4.901363 12.349315 14 C 4.488275 2.864712 2.437906 3.775627 11.377419 15 C 4.915799 3.692283 3.264241 3.600475 10.978723 16 C 5.555771 4.181336 4.192845 4.008440 11.112569 17 C 6.123250 5.109908 5.112251 4.808241 11.351809 18 C 6.363348 5.765096 5.467635 5.080014 11.220392 19 C 5.578222 5.239240 4.671278 5.041935 11.450127 20 C 4.687247 4.162575 3.462744 4.531738 11.493377 21 C 5.775283 4.322296 3.753785 2.410081 9.955262 22 C 7.085176 5.388913 5.041844 1.300434 8.874880 23 C 9.194625 7.251478 7.177756 2.308169 7.766578 24 C 9.301619 7.561633 7.250208 1.377876 6.863507 25 C 10.628346 8.973984 8.577685 2.459861 5.388407 26 C 11.808475 10.036426 9.746185 3.743105 4.831444 27 C 13.042375 11.338020 10.981255 4.881172 3.508998 28 C 13.212694 11.681912 11.180690 5.072631 2.595989 29 C 12.179968 10.794248 10.188507 4.225087 3.509226 30 C 10.852226 9.419766 8.847019 2.838744 4.832687 31 C 14.573823 13.090442 12.553257 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564540 16.168044 33 H 2.153095 3.226284 2.128820 7.334007 14.511138 34 H 5.897454 4.200813 4.476111 4.095762 11.190780 35 H 7.401813 6.848946 6.548141 5.492758 10.938594 36 H 6.015822 4.868326 4.027367 2.570664 9.722542 37 H 10.054397 8.028766 8.069395 3.351700 7.732232 38 H 11.851373 9.951217 9.796948 4.099471 5.634631 39 H 13.955132 12.179203 11.887822 5.847111 3.488654 40 H 12.498387 11.270030 10.563724 4.858510 3.489132 41 H 10.072604 8.790499 8.116154 2.463636 5.650710 42 H 3.932007 3.305297 2.070184 4.945757 12.132675 43 H 4.146391 2.796540 2.086435 5.127388 12.455949 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058642 3.622938 1.516485 0.000000 15 C 4.630090 4.123109 2.682686 1.560917 0.000000 16 C 5.026342 5.057848 3.890884 2.586393 1.481512 17 C 5.718644 5.738914 4.980603 3.820032 2.454177 18 C 6.263283 5.854224 5.294640 4.365501 2.817863 19 C 5.706673 4.907830 4.480995 3.867428 2.423213 20 C 4.783543 3.852574 3.153217 2.665955 1.471818 21 C 5.471928 4.789801 2.596759 1.469774 1.577298 22 C 6.610761 6.175807 3.881188 2.616044 2.671874 23 C 8.507159 8.406348 6.082105 4.783923 4.869880 24 C 8.797491 8.378409 6.036746 4.829442 4.723227 25 C 10.196526 9.648347 7.316212 6.184788 5.964143 26 C 11.282946 10.874022 8.501197 7.331716 7.179683 27 C 12.574814 12.065551 9.705575 8.582967 8.358330 28 C 12.881597 12.164929 9.877408 8.846297 8.505734 29 C 11.952918 11.092640 8.887702 7.932448 7.518599 30 C 10.587761 9.787967 7.558040 6.561101 6.185789 31 C 14.280581 13.503628 11.239741 10.244325 9.867769 32 H 1.080353 3.137430 4.463951 4.873954 5.392474 33 H 3.152731 1.080371 2.872463 4.071854 4.445294 34 H 5.138911 5.500010 4.171087 2.766597 2.224218 35 H 7.325731 6.901745 6.326233 5.358703 3.800652 36 H 5.939810 4.879373 2.758621 2.181508 2.210484 37 H 9.279989 9.329181 7.023212 5.722602 5.843349 38 H 11.212604 10.992039 8.604541 7.386503 7.348327 39 H 13.428716 13.007896 10.624296 9.478381 9.295638 40 H 12.381692 11.370660 9.270449 8.414746 7.923603 41 H 9.910415 8.972970 6.840169 5.934857 5.484512 42 H 4.145069 2.665485 1.087028 2.177606 2.912052 43 H 3.901840 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758864 2.369194 1.346077 0.000000 20 C 2.442432 2.733713 2.358427 1.332741 0.000000 21 C 2.635678 3.734952 4.063666 3.638047 2.650375 22 C 3.088539 4.138914 4.660748 4.591247 3.875163 23 C 4.716135 5.576580 6.321879 6.624569 6.135219 24 C 4.820731 5.567688 6.005774 6.185750 5.770135 25 C 6.076206 6.648028 6.898135 7.102411 6.836066 26 C 7.139658 7.692951 8.056949 8.377295 8.136115 27 C 8.347998 8.798286 9.029048 9.349037 9.199453 28 C 8.633276 8.990272 8.995426 9.219073 9.149634 29 C 7.788532 8.125411 7.983793 8.086919 8.024899 30 C 6.478463 6.915680 6.870027 6.947055 6.785816 31 C 9.999284 10.284415 10.206252 10.434069 10.433143 32 H 5.544785 6.156163 6.826714 6.427150 5.617175 33 H 5.554156 6.156240 6.029371 4.912754 3.902704 34 H 1.082994 2.110138 3.400627 3.841609 3.432883 35 H 3.304146 2.190323 1.088587 2.162421 3.331265 36 H 3.477788 4.390944 4.382292 3.706259 2.727271 37 H 5.538497 6.342302 7.177156 7.585978 7.140526 38 H 7.183887 7.806600 8.354415 8.744199 8.444177 39 H 9.205667 9.653465 9.956320 10.337849 10.192236 40 H 8.290906 8.543827 8.222190 8.238307 8.248147 41 H 5.939476 6.357744 6.162934 6.097749 5.930443 42 H 4.315986 5.255444 5.274553 4.259645 2.958281 43 H 4.670256 5.864388 6.283178 5.524001 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488259 5.517875 4.955795 3.765195 2.422334 30 C 5.126354 4.131489 3.774828 2.485974 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297324 7.325351 9.051894 9.463112 10.891654 33 H 5.004947 6.456879 8.791505 8.601572 9.775764 34 H 2.958422 3.054228 4.257370 4.664335 6.007887 35 H 4.882095 5.286723 6.702722 6.299732 7.006800 36 H 1.085501 2.132711 4.487612 3.914820 4.949141 37 H 4.931510 3.482868 1.080120 2.213076 2.945956 38 H 6.298310 4.843647 2.718548 2.735317 2.162842 39 H 8.231107 6.870130 5.065363 4.654247 3.406312 40 H 6.949337 6.155248 5.899429 4.635146 3.406689 41 H 4.468846 3.733020 4.043196 2.677204 2.147321 42 H 2.751396 4.143584 6.476991 6.201776 7.348572 43 H 3.087653 4.117420 6.093171 6.141817 7.421084 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915060 13.234415 13.614914 12.740905 11.365904 33 H 11.059548 12.181583 12.161586 11.015705 9.766456 34 H 6.925287 8.205057 8.662649 7.960867 6.634010 35 H 8.108884 8.964873 8.854978 7.867046 6.880717 36 H 6.273105 7.337225 7.316509 6.226992 4.935300 37 H 2.908851 4.244462 5.283931 5.315329 4.317323 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615696 9.730538 9.748906 8.657804 7.388458 43 H 8.523852 9.739735 9.983891 9.070095 7.753061 31 32 33 34 35 31 C 0.000000 32 H 15.027325 0.000000 33 H 13.451873 4.168927 0.000000 34 H 10.058749 5.528072 6.131060 0.000000 35 H 9.979497 7.856218 7.020237 4.186050 0.000000 36 H 8.635684 6.862978 4.858769 3.969440 5.130726 37 H 6.626188 9.746393 9.768499 4.951870 7.500194 38 H 4.586269 11.770374 11.275325 6.808603 8.466472 39 H 2.674212 14.048088 13.162829 8.982066 9.872237 40 H 2.674195 13.214990 11.195982 8.583354 8.043644 41 H 4.599858 10.737602 8.880376 6.245602 6.217158 42 H 11.057532 5.194269 2.568167 4.799992 6.248272 43 H 11.346380 4.809676 3.514609 4.755873 7.299963 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626479 2.241001 0.000000 39 H 8.338384 4.694446 2.459316 0.000000 40 H 6.546147 6.338404 4.959185 4.301993 0.000000 41 H 4.127000 4.792728 4.296606 4.958212 2.482295 42 H 2.485801 7.482428 8.850095 10.701332 8.920694 43 H 3.242071 6.968859 8.560458 10.613147 9.504506 41 42 43 41 H 0.000000 42 H 6.565505 0.000000 43 H 7.117943 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277842 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4059671725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000050 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3218 1097. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000019 -0.000000137 -0.000001134 2 9 0.000000164 0.000001361 -0.000000079 3 9 0.000000523 0.000001165 0.000001106 4 8 -0.000000038 0.000000760 -0.000000186 5 1 0.000000067 0.000001373 -0.000001298 6 7 0.000000395 0.000002445 -0.000000237 7 7 0.000000343 0.000002014 -0.000000545 8 7 0.000000133 0.000001423 -0.000000236 9 7 -0.000000051 -0.000000769 -0.000000040 10 7 -0.000000454 -0.000003726 0.000000623 11 6 0.000000483 0.000002686 -0.000000292 12 6 0.000000125 0.000001941 0.000000631 13 6 -0.000000035 0.000000771 0.000000251 14 6 0.000000474 0.000001686 -0.000000195 15 6 -0.000000409 0.000000170 0.000000542 16 6 0.000000186 0.000001022 -0.000000080 17 6 0.000000420 0.000001846 -0.000000038 18 6 0.000000131 0.000001024 0.000001100 19 6 -0.000000277 0.000000980 0.000001020 20 6 0.000000615 0.000001451 0.000000529 21 6 0.000000109 -0.000000087 0.000000095 22 6 -0.000000203 -0.000000089 -0.000000468 23 6 -0.000000253 -0.000000792 -0.000000869 24 6 -0.000000302 -0.000001059 -0.000000539 25 6 -0.000000373 -0.000001650 -0.000000166 26 6 -0.000000405 -0.000002010 -0.000000423 27 6 -0.000000334 -0.000002432 -0.000000403 28 6 -0.000000425 -0.000002642 0.000000259 29 6 -0.000000402 -0.000002405 0.000000808 30 6 -0.000000275 -0.000001553 0.000000421 31 6 -0.000000424 -0.000003297 0.000000254 32 1 0.000000526 0.000002788 -0.000000717 33 1 0.000000404 0.000001855 0.000000681 34 1 0.000000140 0.000000924 -0.000000483 35 1 0.000000422 0.000001129 0.000001085 36 1 0.000000197 -0.000000018 0.000000254 37 1 -0.000000231 -0.000001053 -0.000001364 38 1 -0.000000355 -0.000001976 -0.000001110 39 1 -0.000000465 -0.000002895 -0.000000715 40 1 -0.000000233 -0.000002415 0.000001079 41 1 -0.000000143 -0.000001456 0.000000744 42 1 0.000000091 0.000000824 0.000000419 43 1 0.000000159 0.000000822 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000798 RMS 0.000000135 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 68 82 DE= -1.73D-10 DEPred=-3.91D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00005 0.00007 0.00188 0.00308 0.00655 Eigenvalues --- 0.00917 0.01255 0.01565 0.01635 0.01688 Eigenvalues --- 0.01761 0.01827 0.01885 0.01999 0.02045 Eigenvalues --- 0.02089 0.02128 0.02147 0.02156 0.02181 Eigenvalues --- 0.02188 0.02205 0.02215 0.02252 0.02350 Eigenvalues --- 0.02437 0.02482 0.02520 0.02574 0.02766 Eigenvalues --- 0.03139 0.03336 0.04214 0.05166 0.05695 Eigenvalues --- 0.05862 0.05981 0.06400 0.06718 0.07429 Eigenvalues --- 0.07714 0.08191 0.09118 0.10175 0.11895 Eigenvalues --- 0.13127 0.13512 0.15702 0.15914 0.15959 Eigenvalues --- 0.15987 0.16001 0.16006 0.16037 0.16150 Eigenvalues --- 0.16386 0.16960 0.17979 0.19468 0.21022 Eigenvalues --- 0.21326 0.22054 0.22727 0.22866 0.22945 Eigenvalues --- 0.23916 0.24185 0.24324 0.24605 0.24875 Eigenvalues --- 0.25052 0.25485 0.26114 0.27546 0.28053 Eigenvalues --- 0.28346 0.29872 0.30599 0.32057 0.32594 Eigenvalues --- 0.32975 0.33329 0.34283 0.34608 0.34959 Eigenvalues --- 0.35032 0.35194 0.35300 0.35345 0.35429 Eigenvalues --- 0.35464 0.35577 0.35617 0.35703 0.35927 Eigenvalues --- 0.36146 0.36244 0.38477 0.40043 0.41974 Eigenvalues --- 0.42530 0.43768 0.45808 0.46066 0.46578 Eigenvalues --- 0.46723 0.47526 0.48012 0.49260 0.49550 Eigenvalues --- 0.50546 0.51240 0.51763 0.52285 0.53683 Eigenvalues --- 0.54682 0.54995 0.56822 0.58573 0.60989 Eigenvalues --- 0.64892 0.67333 1.29978 Eigenvalue 1 is 4.54D-05 Eigenvector: D88 D87 D86 D85 D25 1 -0.50501 -0.47072 -0.43054 -0.39625 0.16090 D24 D23 D19 D18 D90 1 0.14952 0.13172 -0.09686 -0.09346 -0.08512 Eigenvalue 2 is 6.94D-05 Eigenvector: D25 D24 D85 D23 D76 1 -0.32243 -0.29330 -0.27830 -0.25471 0.22695 D75 D86 D78 D77 D18 1 0.22275 -0.19800 0.19257 0.18836 0.17539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.88394533D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40643 0.52510 0.06847 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 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1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 0.00000 1.97949 A22 2.00579 -0.00000 -0.00000 0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 0.00000 -0.00000 2.18090 A40 2.15339 0.00000 0.00000 0.00000 0.00000 2.15339 A41 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06065 A42 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.08499 -0.00000 -0.00000 -0.00000 -0.00000 2.08499 A44 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 -0.00000 -0.00000 2.03214 A46 2.12844 -0.00000 0.00000 -0.00000 0.00000 2.12844 A47 1.93509 0.00000 0.00000 0.00000 0.00000 1.93509 A48 1.94949 0.00000 0.00000 0.00000 0.00000 1.94949 A49 1.99286 -0.00000 -0.00000 0.00000 -0.00000 1.99286 A50 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A54 2.25102 0.00000 0.00000 0.00000 0.00000 2.25102 A55 1.99650 -0.00000 0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 0.00000 0.00000 -0.00000 0.00000 2.07839 A57 2.20828 -0.00000 -0.00000 0.00000 -0.00000 2.20828 A58 2.11658 -0.00000 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3.14168 A77 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 0.00000 0.00861 D2 3.13765 -0.00000 -0.00000 0.00000 0.00000 3.13765 D3 -0.00906 -0.00000 -0.00000 0.00000 -0.00000 -0.00906 D4 3.13166 0.00000 0.00000 -0.00000 0.00000 3.13166 D5 -0.89805 -0.00000 -0.00000 0.00000 -0.00000 -0.89806 D6 1.64437 -0.00000 -0.00000 0.00000 0.00000 1.64437 D7 2.86393 -0.00000 -0.00000 0.00000 -0.00000 2.86393 D8 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 -0.00000 0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00000 -0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00001 -0.00000 0.00001 3.13373 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 -0.00283 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D17 3.13426 0.00000 0.00000 -0.00000 0.00000 3.13427 D18 -3.13699 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-0.48707 D36 -0.86411 -0.00000 -0.00000 -0.00000 -0.00000 -0.86411 D37 2.91929 -0.00000 -0.00000 -0.00000 -0.00001 2.91928 D38 1.61521 -0.00000 -0.00001 -0.00000 -0.00001 1.61520 D39 -0.03992 0.00000 -0.00000 -0.00000 -0.00000 -0.03993 D40 -2.56012 -0.00000 0.00000 0.00000 0.00000 -2.56012 D41 2.45095 0.00000 0.00000 0.00000 0.00000 2.45096 D42 -0.06925 0.00000 0.00000 0.00000 0.00000 -0.06924 D43 0.07406 -0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66947 -0.00000 -0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 -0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 0.00000 0.00000 0.00000 0.19806 D47 -2.87008 0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28659 0.00000 0.00000 -0.00000 0.00000 0.28659 D49 -0.28106 -0.00000 -0.00000 -0.00000 -0.00000 -0.28107 D50 2.87561 -0.00000 -0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 -0.00000 -0.00000 -0.00000 -0.00000 2.29942 D52 -0.82709 0.00000 0.00000 -0.00000 -0.00000 -0.82709 D53 0.06213 0.00000 -0.00000 0.00000 0.00000 0.06214 D54 3.06653 0.00000 0.00000 -0.00000 0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 0.00000 0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83376 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 0.00000 0.00001 0.50801 D69 0.50608 0.00000 0.00000 0.00000 0.00001 0.50609 D70 -2.43535 0.00000 0.00000 0.00000 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00000 -0.00001 -0.27035 D72 2.65606 -0.00000 -0.00000 -0.00000 -0.00001 2.65605 D73 2.74673 0.00000 0.00000 -0.00000 0.00000 2.74673 D74 -0.25210 0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11270 -0.00000 -0.00001 0.00000 -0.00001 -0.11272 D76 3.01565 -0.00000 -0.00001 0.00000 -0.00001 3.01563 D77 1.20686 -0.00000 -0.00001 -0.00000 -0.00001 1.20685 D78 -1.94797 -0.00000 -0.00001 0.00000 -0.00001 -1.94799 D79 -2.73001 -0.00000 -0.00001 0.00000 -0.00001 -2.73002 D80 0.39834 -0.00000 -0.00001 0.00000 -0.00001 0.39833 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13940 0.00000 0.00001 -0.00000 0.00001 -3.13939 D83 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D84 0.00316 0.00000 0.00000 -0.00000 0.00000 0.00317 D85 -3.06012 0.00000 0.00001 -0.00000 0.00001 -3.06011 D86 0.08280 0.00000 0.00000 -0.00000 0.00000 0.08280 D87 0.08768 -0.00000 -0.00000 -0.00000 -0.00000 0.08768 D88 -3.05259 -0.00000 -0.00001 -0.00000 -0.00001 -3.05259 D89 -3.13544 -0.00000 -0.00001 0.00000 -0.00001 -3.13544 D90 0.01179 -0.00000 -0.00000 0.00000 -0.00000 0.01178 D91 0.00484 -0.00000 -0.00000 0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13654 0.00000 0.00001 -0.00000 0.00001 3.13654 D94 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.315068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646950 5.300931 7.296887 2 9 0 -1.111845 7.920867 3.842883 3 9 0 3.888531 9.620324 3.883633 4 8 0 3.115304 5.624539 4.903759 5 1 0 3.257239 5.387640 3.965623 6 7 0 5.256034 7.457447 0.950124 7 7 0 4.349324 6.053443 2.457861 8 7 0 4.951165 7.088699 3.082005 9 7 0 2.054265 7.542680 8.479327 10 7 0 -0.391007 9.413500 15.446510 11 6 0 4.555401 6.320517 1.180827 12 6 0 5.483274 7.914969 2.169702 13 6 0 4.939545 7.173744 4.534412 14 6 0 3.539842 6.927044 5.063275 15 6 0 2.419477 8.005370 4.927427 16 6 0 1.063620 7.509120 4.595365 17 6 0 0.117121 8.359808 4.155086 18 6 0 0.345501 9.791149 4.256634 19 6 0 1.633103 10.179862 4.202753 20 6 0 2.658682 9.344421 4.365311 21 6 0 3.075543 7.577844 6.296612 22 6 0 2.296288 6.917812 7.364834 23 6 0 1.009155 5.522548 8.872335 24 6 0 1.323804 6.765004 9.351215 25 6 0 0.953310 7.318349 10.667589 26 6 0 0.295826 6.536075 11.626623 27 6 0 -0.053144 7.070053 12.856688 28 6 0 0.257729 8.404739 13.144185 29 6 0 0.917567 9.195921 12.197670 30 6 0 1.260868 8.651215 10.969335 31 6 0 -0.101654 8.963464 14.419484 32 1 0 4.187275 5.673312 0.398030 33 1 0 6.011083 8.818774 2.437574 34 1 0 0.834588 6.458314 4.722750 35 1 0 -0.486010 10.427067 4.555330 36 1 0 3.702738 8.371900 6.689567 37 1 0 0.445221 4.733799 9.348268 38 1 0 0.056483 5.499038 11.418383 39 1 0 -0.561474 6.461202 13.595675 40 1 0 1.156035 10.228406 12.427135 41 1 0 1.771361 9.254540 10.228329 42 1 0 5.326022 8.148710 4.820256 43 1 0 5.584863 6.391841 4.943731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281436 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701063 5.051851 4.280288 0.977940 0.000000 6 N 7.612979 7.009472 3.892760 4.855256 4.168035 7 N 5.593323 5.935480 3.868823 2.772937 1.977192 8 N 5.646165 6.166970 2.860231 2.972026 2.558079 9 N 2.567004 5.627068 5.366706 4.194014 5.144402 10 N 9.353226 11.721421 12.331153 11.738826 12.701497 11 C 6.848710 6.462611 4.317244 4.051973 3.211008 12 C 6.916545 6.804055 2.896377 4.281170 3.816799 13 C 4.688271 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910727 2.960894 1.379202 1.911667 15 C 3.677652 3.695080 2.419855 2.480543 2.911945 16 C 3.537597 2.338463 3.597758 2.802884 3.115962 17 C 4.644139 1.341826 3.985740 4.126901 4.327820 18 C 5.576645 2.406866 3.566704 5.044921 5.287136 19 C 5.777354 3.573136 2.345607 4.841415 5.065515 20 C 5.095836 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865456 3.264221 2.399379 3.203672 22 C 1.743720 5.002562 4.685890 2.898315 3.849609 23 C 1.714040 5.962043 7.068926 4.493980 5.398880 24 C 2.543265 6.132709 6.680204 4.928488 5.885568 25 C 3.989078 7.155732 7.741877 6.384743 7.345208 26 C 4.700822 8.030305 9.076013 7.346921 8.293358 27 C 6.077130 9.115559 10.127013 8.682031 9.635362 28 C 6.764203 9.414036 10.020887 9.154226 10.116617 29 C 6.302430 8.691763 8.839115 8.413439 9.367159 30 C 4.986015 7.546489 7.619118 7.027868 7.980502 31 C 8.197753 10.675767 11.285265 10.585191 11.547810 32 H 7.361124 6.708143 5.274237 4.631749 3.697877 33 H 7.418477 7.315547 2.690501 4.966965 4.657389 34 H 2.936946 2.588789 4.475376 2.435079 2.754781 35 H 6.192166 2.679606 4.498735 6.012915 6.305196 36 H 3.745123 5.611350 3.076743 3.328991 4.064991 37 H 2.444168 6.549132 8.099182 5.260839 6.108014 38 H 4.422167 8.038560 9.404363 7.198087 8.111774 39 H 6.774814 9.876765 11.140303 9.474603 10.415038 40 H 7.130249 9.173734 8.990424 9.035237 9.972225 41 H 4.923399 7.132005 6.698610 6.582867 7.508811 42 H 5.270589 6.515620 2.260374 3.356440 3.554402 43 H 4.715356 6.956701 3.797953 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142411 0.000000 10 N 15.679937 14.229044 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901358 12.349299 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915813 3.692300 3.264247 3.600480 10.978741 16 C 5.555789 4.181359 4.192853 4.008449 11.112603 17 C 6.123273 5.109935 5.112260 4.808252 11.351860 18 C 6.363373 5.765122 5.467644 5.080022 11.220445 19 C 5.578241 5.239259 4.671284 5.041943 11.450170 20 C 4.687261 4.162592 3.462749 4.531746 11.493404 21 C 5.775290 4.322305 3.753787 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766578 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973991 8.577684 2.459861 5.388407 26 C 11.808481 10.036432 9.746183 3.743105 4.831444 27 C 13.042382 11.338025 10.981252 4.881172 3.508998 28 C 13.212704 11.681919 11.180687 5.072631 2.595989 29 C 12.179979 10.794258 10.188506 4.225088 3.509226 30 C 10.852237 9.419776 8.847019 2.838745 4.832686 31 C 14.573832 13.090449 12.553253 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168068 33 H 2.153095 3.226285 2.128820 7.334003 14.511129 34 H 5.897470 4.200834 4.476118 4.095770 11.190811 35 H 7.401840 6.848972 6.548149 5.492762 10.938653 36 H 6.015826 4.868331 4.027366 2.570663 9.722537 37 H 10.054403 8.028773 8.069396 3.351700 7.732233 38 H 11.851377 9.951220 9.796945 4.099470 5.634631 39 H 13.955138 12.179208 11.887818 5.847111 3.488654 40 H 12.498399 11.270041 10.563722 4.858511 3.489131 41 H 10.072616 8.790511 8.116155 2.463637 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132657 43 H 4.146389 2.796537 2.086435 5.127376 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630109 4.123114 2.682686 1.560916 0.000000 16 C 5.026369 5.057855 3.890886 2.586393 1.481512 17 C 5.718676 5.738923 4.980604 3.820032 2.454177 18 C 6.263317 5.854234 5.294641 4.365500 2.817863 19 C 5.706698 4.907836 4.480994 3.867425 2.423211 20 C 4.783563 3.852577 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577297 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507168 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036742 4.829442 4.723230 25 C 10.196537 9.648347 7.316204 6.184788 5.964151 26 C 11.282956 10.874020 8.501189 7.331715 7.179690 27 C 12.574825 12.065549 9.705565 8.582966 8.358341 28 C 12.881610 12.164927 9.877395 8.846296 8.505748 29 C 11.952933 11.092640 8.887690 7.932448 7.518616 30 C 10.587776 9.787968 7.558031 6.561101 6.185802 31 C 14.280594 13.503626 11.239726 10.244323 9.867786 32 H 1.080353 3.137429 4.463951 4.873964 5.392499 33 H 3.152730 1.080371 2.872463 4.071852 4.445292 34 H 5.138935 5.500016 4.171089 2.766598 2.224218 35 H 7.325766 6.901755 6.326231 5.358699 3.800649 36 H 5.939816 4.879372 2.758616 2.181506 2.210483 37 H 9.279998 9.329182 7.023212 5.722602 5.843347 38 H 11.212611 10.992037 8.604533 7.386501 7.348329 39 H 13.428725 13.007893 10.624285 9.478379 9.295647 40 H 12.381709 11.370660 9.270436 8.414747 7.923622 41 H 9.910432 8.972972 6.840161 5.934859 5.484528 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650376 22 C 3.088539 4.138914 4.660745 4.591246 3.875164 23 C 4.716133 5.576577 6.321874 6.624566 6.135219 24 C 4.820738 5.567696 6.005779 6.185756 5.770141 25 C 6.076221 6.648048 6.898153 7.102427 6.836078 26 C 7.139672 7.692971 8.056966 8.377311 8.136126 27 C 8.348018 8.798315 9.029076 9.349061 9.199470 28 C 8.633303 8.990311 8.995465 9.219106 9.149656 29 C 7.788561 8.125452 7.983834 8.086955 8.024923 30 C 6.478487 6.915712 6.870059 6.947083 6.785835 31 C 9.999315 10.284461 10.206299 10.434108 10.433168 32 H 5.544820 6.156207 6.826759 6.427184 5.617201 33 H 5.554156 6.156239 6.029371 4.912751 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727272 37 H 5.538494 6.342297 7.177149 7.585973 7.140526 38 H 7.183894 7.806610 8.354424 8.744207 8.444183 39 H 9.205686 9.653493 9.956347 10.337872 10.192251 40 H 8.290940 8.543875 8.222241 8.238350 8.248174 41 H 5.939502 6.357778 6.162968 6.097779 5.930464 42 H 4.315985 5.255442 5.274549 4.259641 2.958277 43 H 4.670258 5.864390 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891672 33 H 5.004945 6.456876 8.791504 8.601569 9.775760 34 H 2.958423 3.054229 4.257369 4.664341 6.007900 35 H 4.882089 5.286716 6.702712 6.299733 7.006816 36 H 1.085501 2.132712 4.487613 3.914820 4.949139 37 H 4.931510 3.482868 1.080120 2.213077 2.945956 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751394 4.143582 6.476991 6.201772 7.348565 43 H 3.087649 4.117416 6.093169 6.141807 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614936 12.740929 11.365926 33 H 11.059543 12.181577 12.161579 11.015699 9.766451 34 H 6.925300 8.205075 8.662673 7.960893 6.634031 35 H 8.108900 8.964902 8.855020 7.867090 6.880748 36 H 6.273103 7.337223 7.316506 6.226989 4.935298 37 H 2.908851 4.244462 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615689 9.730527 9.748894 8.657792 7.388448 43 H 8.523835 9.739712 9.983865 9.070069 7.753039 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058777 5.528104 6.131060 0.000000 35 H 9.979549 7.856266 7.020236 4.186050 0.000000 36 H 8.635680 6.862987 4.858765 3.969441 5.130720 37 H 6.626188 9.746406 9.768497 4.951866 7.500183 38 H 4.586269 11.770386 11.275320 6.808609 8.466478 39 H 2.674212 14.048104 13.162821 8.982083 9.872265 40 H 2.674194 13.215016 11.195976 8.583383 8.043698 41 H 4.599858 10.737626 8.880372 6.245625 6.217191 42 H 11.057516 5.194269 2.568165 4.799992 6.248265 43 H 11.346348 4.809671 3.514611 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626478 2.241000 0.000000 39 H 8.338381 4.694446 2.459316 0.000000 40 H 6.546144 6.338405 4.959185 4.301993 0.000000 41 H 4.126998 4.792729 4.296606 4.958212 2.482295 42 H 2.485797 7.482428 8.850089 10.701321 8.920680 43 H 3.242063 6.968858 8.560444 10.613124 9.504477 41 42 43 41 H 0.000000 42 H 6.565495 0.000000 43 H 7.117923 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048192337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000027 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2100 1820. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2865 1783. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000086 -0.000000979 2 9 0.000000232 0.000001478 -0.000000062 3 9 0.000000215 0.000001303 0.000001039 4 8 0.000000071 0.000000796 -0.000000855 5 1 0.000000109 0.000001287 -0.000000883 6 7 0.000000303 0.000002515 0.000000188 7 7 0.000000270 0.000001973 -0.000000562 8 7 0.000000280 0.000001509 0.000000013 9 7 -0.000000092 -0.000000685 -0.000000144 10 7 -0.000000586 -0.000003674 0.000000584 11 6 0.000000290 0.000002452 -0.000000442 12 6 0.000000396 0.000002006 0.000000363 13 6 0.000000245 0.000000972 -0.000000049 14 6 0.000000108 0.000000789 -0.000000182 15 6 0.000000051 0.000000998 0.000000094 16 6 0.000000218 0.000001057 -0.000000125 17 6 0.000000186 0.000001227 0.000000225 18 6 0.000000176 0.000001119 0.000000873 19 6 0.000000496 0.000001292 0.000001131 20 6 0.000000121 0.000000971 0.000000778 21 6 0.000000054 0.000000264 0.000000174 22 6 -0.000000047 -0.000000213 -0.000000332 23 6 -0.000000201 -0.000000866 -0.000000974 24 6 -0.000000234 -0.000001100 -0.000000359 25 6 -0.000000243 -0.000001624 -0.000000174 26 6 -0.000000337 -0.000002023 -0.000000569 27 6 -0.000000437 -0.000002674 -0.000000435 28 6 -0.000000407 -0.000002708 0.000000192 29 6 -0.000000273 -0.000002245 0.000000519 30 6 -0.000000227 -0.000001750 0.000000414 31 6 -0.000000444 -0.000003193 0.000000605 32 1 0.000000343 0.000002818 -0.000000721 33 1 0.000000382 0.000001866 0.000000812 34 1 0.000000114 0.000001023 -0.000000586 35 1 0.000000214 0.000001146 0.000001058 36 1 0.000000039 0.000000043 0.000000439 37 1 -0.000000243 -0.000001023 -0.000001356 38 1 -0.000000352 -0.000001930 -0.000001058 39 1 -0.000000492 -0.000002863 -0.000000671 40 1 -0.000000309 -0.000002380 0.000001103 41 1 -0.000000176 -0.000001454 0.000000723 42 1 0.000000166 0.000000828 0.000000473 43 1 0.000000081 0.000000764 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000064 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 68 83 DE= 2.00D-11 DEPred=-3.32D-11 R=-6.04D-01 Trust test=-6.04D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00001 0.00105 0.00172 0.00388 0.00553 Eigenvalues --- 0.00883 0.01272 0.01559 0.01571 0.01682 Eigenvalues --- 0.01810 0.01835 0.01897 0.01997 0.02057 Eigenvalues --- 0.02091 0.02139 0.02146 0.02162 0.02177 Eigenvalues --- 0.02188 0.02205 0.02217 0.02252 0.02350 Eigenvalues --- 0.02462 0.02487 0.02513 0.02576 0.02747 Eigenvalues --- 0.03228 0.03323 0.04174 0.05217 0.05656 Eigenvalues --- 0.05897 0.05942 0.06687 0.06737 0.07429 Eigenvalues --- 0.07607 0.08312 0.09005 0.09854 0.11369 Eigenvalues --- 0.12488 0.13071 0.15619 0.15906 0.15941 Eigenvalues --- 0.15978 0.16000 0.16007 0.16034 0.16196 Eigenvalues --- 0.16325 0.16873 0.18014 0.19105 0.21008 Eigenvalues --- 0.21961 0.22017 0.22698 0.22858 0.23624 Eigenvalues --- 0.23875 0.24224 0.24566 0.24766 0.24947 Eigenvalues --- 0.25102 0.26008 0.27128 0.27909 0.28054 Eigenvalues --- 0.29037 0.30032 0.30570 0.32080 0.32494 Eigenvalues --- 0.33293 0.33956 0.34133 0.34576 0.34998 Eigenvalues --- 0.35017 0.35256 0.35325 0.35339 0.35430 Eigenvalues --- 0.35466 0.35579 0.35627 0.35699 0.35939 Eigenvalues --- 0.36143 0.36715 0.38408 0.39918 0.41992 Eigenvalues --- 0.42519 0.44280 0.45528 0.45812 0.46278 Eigenvalues --- 0.46575 0.47688 0.47976 0.48969 0.50015 Eigenvalues --- 0.50165 0.51216 0.51808 0.52258 0.53607 Eigenvalues --- 0.54766 0.54989 0.56818 0.58599 0.61302 Eigenvalues --- 0.64844 0.67920 1.29768 Eigenvalue 1 is 6.51D-06 Eigenvector: D85 D87 D86 D88 D92 1 0.50564 0.49151 0.47732 0.46320 0.06523 D5 D84 D99 D7 D83 1 -0.06328 0.06308 -0.05646 -0.05051 0.04952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.00516326D-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: 0.99475 0.00525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00001 0.00001 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 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2.15339 -0.00000 -0.00000 -0.00002 -0.00002 2.15338 A41 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 -0.00000 -0.00001 -0.00001 2.12900 A43 2.08499 0.00000 0.00000 0.00001 0.00001 2.08500 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 -0.00000 -0.00000 -0.00000 -0.00000 2.12844 A47 1.93509 -0.00000 -0.00000 -0.00000 -0.00000 1.93509 A48 1.94949 0.00000 -0.00000 0.00000 0.00000 1.94949 A49 1.99286 -0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A54 2.25102 0.00000 -0.00000 -0.00000 -0.00000 2.25102 A55 1.99650 -0.00000 0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 0.00000 -0.00000 0.00000 0.00000 2.07839 A57 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00860 D2 3.13765 0.00000 -0.00000 0.00000 0.00000 3.13765 D3 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13166 -0.00000 -0.00000 -0.00001 -0.00001 3.13166 D5 -0.89806 0.00000 0.00000 0.00000 0.00000 -0.89806 D6 1.64437 -0.00000 -0.00000 -0.00001 -0.00001 1.64436 D7 2.86393 -0.00000 0.00000 -0.00001 -0.00001 2.86391 D8 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D11 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 -0.00000 -0.00000 -0.00001 -0.00001 3.13372 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 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13427 0.00000 -0.00000 -0.00000 -0.00000 3.13426 D18 -3.13699 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-0.86409 D37 2.91928 0.00000 0.00000 0.00003 0.00003 2.91931 D38 1.61520 0.00000 0.00000 0.00003 0.00003 1.61523 D39 -0.03993 0.00000 0.00000 -0.00000 -0.00000 -0.03993 D40 -2.56012 0.00000 -0.00000 -0.00000 -0.00000 -2.56013 D41 2.45096 -0.00000 -0.00000 -0.00001 -0.00001 2.45094 D42 -0.06924 -0.00000 -0.00000 -0.00001 -0.00001 -0.06926 D43 0.07406 0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 0.00000 0.00000 0.00001 0.00001 2.66947 D45 -2.39735 0.00000 -0.00000 -0.00001 -0.00001 -2.39735 D46 0.19806 0.00000 -0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 0.00000 0.00000 0.00002 0.00002 -2.87005 D48 0.28659 0.00000 -0.00000 0.00002 0.00002 0.28661 D49 -0.28107 -0.00000 0.00000 0.00002 0.00002 -0.28104 D50 2.87561 0.00000 0.00000 0.00002 0.00002 2.87563 D51 2.29942 -0.00000 0.00000 0.00003 0.00003 2.29945 D52 -0.82709 -0.00000 0.00000 0.00003 0.00003 -0.82707 D53 0.06214 -0.00000 -0.00000 -0.00004 -0.00004 0.06210 D54 3.06653 -0.00000 -0.00000 -0.00003 -0.00003 3.06650 D55 -2.48426 -0.00000 -0.00000 -0.00004 -0.00004 -2.48430 D56 0.52014 0.00000 -0.00000 -0.00002 -0.00002 0.52011 D57 1.22942 0.00000 -0.00000 -0.00004 -0.00004 1.22937 D58 -2.04937 0.00000 -0.00000 -0.00003 -0.00003 -2.04940 D59 -0.20650 0.00000 -0.00000 -0.00001 -0.00001 -0.20651 D60 -2.55851 0.00000 0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00001 -0.00001 -2.83377 D68 0.50801 -0.00000 -0.00000 -0.00002 -0.00002 0.50799 D69 0.50609 -0.00000 -0.00000 -0.00001 -0.00001 0.50607 D70 -2.43534 -0.00000 -0.00000 -0.00002 -0.00002 -2.43536 D71 -0.27035 0.00000 0.00000 0.00001 0.00001 -0.27033 D72 2.65605 0.00000 0.00000 0.00002 0.00002 2.65607 D73 2.74673 0.00000 -0.00000 0.00002 0.00002 2.74675 D74 -0.25209 -0.00000 -0.00000 0.00001 0.00001 -0.25209 D75 -0.11272 0.00000 0.00000 0.00003 0.00003 -0.11269 D76 3.01563 0.00000 0.00000 0.00003 0.00003 3.01567 D77 1.20685 0.00000 0.00000 0.00003 0.00003 1.20688 D78 -1.94799 0.00000 0.00000 0.00004 0.00004 -1.94795 D79 -2.73002 0.00000 0.00000 0.00003 0.00003 -2.72999 D80 0.39833 0.00000 0.00000 0.00003 0.00003 0.39836 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00002 -0.00002 -3.13941 D83 -3.13248 0.00000 0.00000 0.00001 0.00001 -3.13247 D84 0.00317 -0.00000 -0.00000 -0.00001 -0.00001 0.00316 D85 -3.06011 -0.00000 -0.00000 0.00001 0.00001 -3.06010 D86 0.08280 0.00000 -0.00000 0.00002 0.00002 0.08282 D87 0.08768 0.00000 0.00000 0.00003 0.00003 0.08771 D88 -3.05259 0.00000 0.00000 0.00004 0.00004 -3.05256 D89 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13543 D90 0.01178 0.00000 0.00000 0.00001 0.00001 0.01180 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00002 -0.00002 3.13653 D94 -0.00394 -0.00000 -0.00000 -0.00001 -0.00001 -0.00395 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D111 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.458158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647023 5.300892 7.296919 2 9 0 -1.111807 7.920885 3.842913 3 9 0 3.888588 9.620319 3.883712 4 8 0 3.115312 5.624520 4.903760 5 1 0 3.257223 5.387632 3.965617 6 7 0 5.255933 7.457503 0.950101 7 7 0 4.349228 6.053486 2.457830 8 7 0 4.951137 7.088699 3.081982 9 7 0 2.054310 7.542655 8.479343 10 7 0 -0.391157 9.413563 15.446434 11 6 0 4.555263 6.320594 1.180796 12 6 0 5.483242 7.914976 2.169685 13 6 0 4.939565 7.173703 4.534391 14 6 0 3.539870 6.927016 5.063284 15 6 0 2.419513 8.005362 4.927458 16 6 0 1.063652 7.509124 4.595403 17 6 0 0.117162 8.359818 4.155114 18 6 0 0.345554 9.791156 4.256646 19 6 0 1.633160 10.179871 4.202782 20 6 0 2.658726 9.344414 4.365356 21 6 0 3.075594 7.577811 6.296630 22 6 0 2.296343 6.917780 7.364856 23 6 0 1.009221 5.522514 8.872363 24 6 0 1.323854 6.764978 9.351234 25 6 0 0.953334 7.318337 10.667594 26 6 0 0.295866 6.536061 11.626639 27 6 0 -0.053143 7.070057 12.856686 28 6 0 0.257672 8.404762 13.144152 29 6 0 0.917496 9.195945 12.197628 30 6 0 1.260838 8.651221 10.969313 31 6 0 -0.101761 8.963509 14.419429 32 1 0 4.187074 5.673431 0.397993 33 1 0 6.011095 8.818753 2.437565 34 1 0 0.834608 6.458322 4.722798 35 1 0 -0.485961 10.427081 4.555315 36 1 0 3.702799 8.371860 6.689584 37 1 0 0.445290 4.733766 9.348300 38 1 0 0.056567 5.499009 11.418422 39 1 0 -0.561462 6.461206 13.595680 40 1 0 1.155917 10.228446 12.427069 41 1 0 1.771317 9.254546 10.228298 42 1 0 5.326072 8.148651 4.820254 43 1 0 5.584875 6.391772 4.943670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138644 0.000000 3 F 5.944076 5.281448 0.000000 4 O 2.826273 4.926177 4.195815 0.000000 5 H 3.701059 5.051817 4.280300 0.977940 0.000000 6 N 7.612969 7.009365 3.892747 4.855255 4.168039 7 N 5.593307 5.935363 3.868801 2.772929 1.977184 8 N 5.646159 6.166914 2.860224 2.972028 2.558082 9 N 2.567004 5.627062 5.366664 4.194015 5.144399 10 N 9.353227 11.721311 12.331079 11.738831 12.701494 11 C 6.848694 6.462467 4.317221 4.051967 3.211005 12 C 6.916542 6.803999 2.896378 4.281174 3.816805 13 C 4.688263 6.136410 2.741143 2.421632 2.518695 14 C 3.349071 4.910720 2.960890 1.379201 1.911666 15 C 3.677668 3.695077 2.419850 2.480546 2.911942 16 C 3.537626 2.338463 3.597765 2.802878 3.115945 17 C 4.644184 1.341826 3.985747 4.126891 4.327792 18 C 5.576697 2.406863 3.566701 5.044915 5.287111 19 C 5.777397 3.573145 2.345604 4.841422 5.065509 20 C 5.095849 4.064025 1.349320 3.786286 4.021705 21 C 2.868058 4.865465 3.264195 2.399378 3.203670 22 C 1.743720 5.002578 4.685864 2.898314 3.849606 23 C 1.714039 5.962072 7.068903 4.493977 5.398875 24 C 2.543265 6.132712 6.680167 4.928488 5.885564 25 C 3.989078 7.155707 7.741828 6.384744 7.345204 26 C 4.700823 8.030297 9.075969 7.346923 8.293357 27 C 6.077131 9.115524 10.126961 8.682034 9.635361 28 C 6.764203 9.413961 10.020822 9.154229 10.116614 29 C 6.302428 8.691669 8.839043 8.413441 9.367154 30 C 4.986013 7.546417 7.619053 7.027868 7.980496 31 C 8.197754 10.675671 11.285195 10.585196 11.547807 32 H 7.361102 6.707955 5.274206 4.631739 3.697871 33 H 7.418476 7.315524 2.690518 4.966971 4.657397 34 H 2.936964 2.588787 4.475386 2.435073 2.754771 35 H 6.192240 2.679593 4.498733 6.012918 6.305174 36 H 3.745120 5.611358 3.076700 3.328993 4.064991 37 H 2.444168 6.549164 8.099161 5.260836 6.108009 38 H 4.422170 8.038589 9.404330 7.198089 8.111775 39 H 6.774816 9.876741 11.140254 9.474607 10.415038 40 H 7.130247 9.173612 8.990343 9.035239 9.972218 41 H 4.923395 7.131914 6.698537 6.582866 7.508803 42 H 5.270580 6.515624 2.260371 3.356438 3.554401 43 H 4.715345 6.956680 3.797949 2.586312 2.717139 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182122 6.613840 6.142408 0.000000 10 N 15.679907 14.229027 13.668386 7.617150 0.000000 11 C 1.355257 1.320838 2.088350 7.811336 15.412396 12 C 1.322247 2.198672 1.340954 7.190826 14.595425 13 C 3.609400 2.432177 1.454941 4.901374 12.349342 14 C 4.488269 2.864699 2.437903 3.775627 11.377421 15 C 4.915770 3.692246 3.264226 3.600466 10.978696 16 C 5.555728 4.181281 4.192820 4.008430 11.112526 17 C 6.123173 5.109825 5.112207 4.808248 11.351770 18 C 6.363254 5.765008 5.467586 5.080036 11.220369 19 C 5.578146 5.239173 4.671243 5.041949 11.450101 20 C 4.687205 4.162530 3.462722 4.531726 11.493340 21 C 5.775269 4.322279 3.753779 2.410081 9.955263 22 C 7.085165 5.388900 5.041840 1.300434 8.874880 23 C 9.194616 7.251469 7.177753 2.308169 7.766578 24 C 9.301606 7.561621 7.250207 1.377876 6.863507 25 C 10.628331 8.973972 8.577685 2.459861 5.388408 26 C 11.808462 10.036417 9.746184 3.743104 4.831445 27 C 13.042360 11.338010 10.981257 4.881172 3.508999 28 C 13.212676 11.681900 11.180693 5.072631 2.595990 29 C 12.179946 10.794234 10.188511 4.225087 3.509227 30 C 10.852205 9.419751 8.847021 2.838744 4.832687 31 C 14.573803 13.090431 12.553262 6.477044 1.158032 32 H 2.151788 2.100873 3.128988 8.564513 16.168005 33 H 2.153096 3.226284 2.128819 7.334006 14.511145 34 H 5.897433 4.200776 4.476099 4.095739 11.190725 35 H 7.401710 6.848856 6.548094 5.492803 10.938587 36 H 6.015808 4.868313 4.027362 2.570668 9.722554 37 H 10.054391 8.028759 8.069393 3.351700 7.732230 38 H 11.851365 9.951210 9.796946 4.099470 5.634632 39 H 13.955120 12.179196 11.887823 5.847111 3.488654 40 H 12.498362 11.270015 10.563729 4.858511 3.489132 41 H 10.072580 8.790482 8.116156 2.463636 5.650710 42 H 3.932008 3.305296 2.070185 4.945765 12.132701 43 H 4.146393 2.796544 2.086435 5.127417 12.456012 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481678 2.537106 0.000000 14 C 4.058630 3.622937 1.516485 0.000000 15 C 4.630048 4.123096 2.682689 1.560922 0.000000 16 C 5.026280 5.057826 3.890878 2.586391 1.481510 17 C 5.718544 5.738870 4.980591 3.820029 2.454175 18 C 6.263170 5.854170 5.294633 4.365502 2.817864 19 C 5.706584 4.907787 4.480996 3.867437 2.423220 20 C 4.783489 3.852552 3.153218 2.665957 1.471816 21 C 5.471908 4.789795 2.596763 1.469772 1.577299 22 C 6.610745 6.175802 3.881192 2.616043 2.671875 23 C 8.507146 8.406345 6.082107 4.783920 4.869879 24 C 8.797473 8.378404 6.036754 4.829441 4.723220 25 C 10.196506 9.648343 7.316225 6.184788 5.964130 26 C 11.282930 10.874018 8.501206 7.331714 7.179675 27 C 12.574796 12.065548 9.705589 8.582967 8.358317 28 C 12.881573 12.164925 9.877429 8.846298 8.505712 29 C 11.952890 11.092636 8.887728 7.932450 7.518571 30 C 10.587734 9.787963 7.558063 6.561101 6.185764 31 C 14.280556 13.503626 11.239766 10.244327 9.867744 32 H 1.080353 3.137429 4.463950 4.873939 5.392423 33 H 3.152731 1.080371 2.872464 4.071857 4.445293 34 H 5.138873 5.500003 4.171083 2.766594 2.224217 35 H 7.325610 6.901688 6.326234 5.358713 3.800657 36 H 5.939792 4.879366 2.758628 2.181507 2.210482 37 H 9.279979 9.329179 7.023213 5.722599 5.843350 38 H 11.212593 10.992035 8.604542 7.386500 7.348328 39 H 13.428700 13.007893 10.624307 9.478380 9.295628 40 H 12.381660 11.370656 9.270481 8.414749 7.923569 41 H 9.910385 8.972964 6.840196 5.934859 5.484480 42 H 4.145068 2.665487 1.087028 2.177607 2.912063 43 H 3.901843 3.166303 1.093320 2.117272 3.552949 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452997 0.000000 19 C 2.758873 2.369201 1.346079 0.000000 20 C 2.442432 2.733712 2.358423 1.332743 0.000000 21 C 2.635679 3.734962 4.063686 3.638067 2.650374 22 C 3.088541 4.138931 4.660776 4.591270 3.875161 23 C 4.716138 5.576602 6.321914 6.624595 6.135217 24 C 4.820724 5.567700 6.005801 6.185768 5.770125 25 C 6.076189 6.648027 6.898151 7.102418 6.836048 26 C 7.139651 7.692965 8.056978 8.377312 8.136103 27 C 8.347981 8.798286 9.029065 9.349043 9.199435 28 C 8.633242 8.990248 8.995419 9.219060 9.149604 29 C 7.788488 8.125372 7.983770 8.086894 8.024862 30 C 6.478425 6.915650 6.870014 6.947038 6.785783 31 C 9.999245 10.284383 10.206236 10.434049 10.433109 32 H 5.544708 6.156039 6.826576 6.427044 5.617111 33 H 5.554151 6.156220 6.029343 4.912733 3.902701 34 H 1.082994 2.110138 3.400626 3.841618 3.432885 35 H 3.304146 2.190319 1.088587 2.162422 3.331263 36 H 3.477787 4.390954 4.382314 3.706277 2.727266 37 H 5.538502 6.342326 7.177191 7.586003 7.140525 38 H 7.183896 7.806634 8.354464 8.744231 8.444176 39 H 9.205656 9.653473 9.956344 10.337861 10.192221 40 H 8.290851 8.543771 8.222148 8.238266 8.248101 41 H 5.939427 6.357699 6.162903 6.097717 5.930401 42 H 4.315991 5.255449 5.274565 4.259663 2.958296 43 H 4.670248 5.864376 6.283175 5.524007 4.197009 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424051 0.000000 24 C 3.613847 2.216930 1.368220 0.000000 25 C 4.865865 3.587785 2.539874 1.475228 0.000000 26 C 6.100911 4.723389 3.020296 2.507315 1.401422 27 C 7.285680 5.975238 4.404354 3.778543 2.422139 28 C 7.450710 6.306152 5.207721 4.267536 2.792419 29 C 6.488260 5.517875 4.955794 3.765194 2.422334 30 C 5.126354 4.131489 3.774827 2.485973 1.400776 31 C 8.831512 7.726766 6.621531 5.705482 4.230376 32 H 6.297299 7.325329 9.051876 9.463088 10.891625 33 H 5.004947 6.456878 8.791504 8.601572 9.775765 34 H 2.958415 3.054217 4.257360 4.664313 6.007855 35 H 4.882130 5.286770 6.702779 6.299783 7.006841 36 H 1.085501 2.132712 4.487611 3.914822 4.949145 37 H 4.931509 3.482867 1.080120 2.213076 2.945955 38 H 6.298308 4.843646 2.718551 2.735317 2.162842 39 H 8.231106 6.870129 5.065364 4.654247 3.406312 40 H 6.949338 6.155249 5.899428 4.635146 3.406689 41 H 4.468846 3.733019 4.043193 2.677203 2.147321 42 H 2.751400 4.143586 6.476989 6.201781 7.348582 43 H 3.087666 4.117435 6.093180 6.141840 7.421119 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416019 2.790842 2.407698 1.386855 0.000000 31 C 3.721598 2.455543 1.437958 2.455465 3.722566 32 H 11.915037 13.234388 13.614879 12.740865 11.365865 33 H 11.059548 12.181584 12.161590 11.015710 9.766460 34 H 6.925265 8.205026 8.662602 7.960812 6.633960 35 H 8.108940 8.964915 8.854992 7.867041 6.880723 36 H 6.273106 7.337229 7.316518 6.227004 4.935311 37 H 2.908852 4.244462 5.283929 5.315326 4.317320 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148893 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083372 42 H 8.615701 9.730548 9.748926 8.657830 7.388480 43 H 8.523878 9.739771 9.983944 9.070156 7.753115 31 32 33 34 35 31 C 0.000000 32 H 15.027288 0.000000 33 H 13.451878 4.168927 0.000000 34 H 10.058698 5.528022 6.131064 0.000000 35 H 9.979499 7.856066 7.020208 4.186049 0.000000 36 H 8.635695 6.862956 4.858766 3.969432 5.130765 37 H 6.626186 9.746379 9.768498 4.951861 7.500251 38 H 4.586270 11.770359 11.275322 6.808598 8.466550 39 H 2.674212 14.048065 13.162829 8.982040 9.872288 40 H 2.674195 13.214944 11.195990 8.583290 8.043615 41 H 4.599859 10.737559 8.880381 6.245544 6.217144 42 H 11.057556 5.194268 2.568170 4.799996 6.248293 43 H 11.346439 4.809681 3.514607 4.755864 7.299972 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626476 2.241006 0.000000 39 H 8.338386 4.694447 2.459316 0.000000 40 H 6.546163 6.338400 4.959185 4.301993 0.000000 41 H 4.127015 4.792724 4.296606 4.958212 2.482296 42 H 2.485807 7.482425 8.850091 10.701338 8.920728 43 H 3.242095 6.968865 8.560469 10.613179 9.504578 41 42 43 41 H 0.000000 42 H 6.565534 0.000000 43 H 7.118005 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277865 0.0637787 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4081482383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000060 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3218 362. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000033 -0.000000013 -0.000001039 2 9 0.000000045 0.000001375 -0.000000093 3 9 0.000000666 0.000001140 0.000001189 4 8 -0.000000152 0.000000742 0.000000093 5 1 -0.000000038 0.000001396 -0.000001667 6 7 0.000000225 0.000002094 -0.000000032 7 7 0.000000389 0.000002140 -0.000000817 8 7 0.000000324 0.000001427 -0.000000133 9 7 0.000000045 -0.000000863 -0.000000022 10 7 -0.000000408 -0.000003770 0.000000674 11 6 0.000000509 0.000002574 -0.000000806 12 6 0.000000030 0.000002319 0.000000757 13 6 -0.000000080 0.000000707 0.000000531 14 6 0.000000615 0.000002406 -0.000000051 15 6 -0.000000778 -0.000000420 0.000001130 16 6 0.000000293 0.000000942 -0.000000150 17 6 0.000000704 0.000001806 -0.000000324 18 6 0.000000221 0.000001647 0.000001387 19 6 -0.000000683 -0.000000045 0.000001241 20 6 0.000000830 0.000002026 -0.000000118 21 6 0.000000286 0.000000007 -0.000000076 22 6 -0.000000237 0.000000027 -0.000000826 23 6 -0.000000396 -0.000000826 -0.000000558 24 6 -0.000000564 -0.000001131 -0.000000549 25 6 -0.000000504 -0.000001822 -0.000000206 26 6 -0.000000490 -0.000002037 -0.000000244 27 6 -0.000000329 -0.000002716 -0.000000627 28 6 -0.000000434 -0.000002460 0.000000368 29 6 -0.000000303 -0.000002435 0.000000638 30 6 -0.000000283 -0.000001182 0.000000553 31 6 -0.000000389 -0.000003269 0.000000110 32 1 0.000000643 0.000002702 -0.000000682 33 1 0.000000476 0.000001780 0.000000621 34 1 0.000000166 0.000000910 -0.000000441 35 1 0.000000440 0.000001137 0.000001111 36 1 0.000000277 -0.000000166 0.000000164 37 1 -0.000000220 -0.000001091 -0.000001330 38 1 -0.000000342 -0.000001976 -0.000001121 39 1 -0.000000476 -0.000002945 -0.000000696 40 1 -0.000000170 -0.000002381 0.000001088 41 1 -0.000000137 -0.000001468 0.000000834 42 1 0.000000041 0.000000787 0.000000399 43 1 0.000000154 0.000000926 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001619 RMS 0.000000267 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 56 68 81 84 DE= 1.72D-10 DEPred=-4.46D-11 R=-3.86D+00 Trust test=-3.86D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00003 0.00016 0.00235 0.00337 0.00757 Eigenvalues --- 0.01192 0.01395 0.01567 0.01600 0.01738 Eigenvalues --- 0.01815 0.01884 0.01893 0.02008 0.02051 Eigenvalues --- 0.02096 0.02144 0.02149 0.02174 0.02184 Eigenvalues --- 0.02198 0.02206 0.02227 0.02260 0.02376 Eigenvalues --- 0.02474 0.02496 0.02512 0.02618 0.02751 Eigenvalues --- 0.03192 0.03234 0.04196 0.05213 0.05564 Eigenvalues --- 0.05871 0.05945 0.06734 0.06755 0.07407 Eigenvalues --- 0.07881 0.08246 0.09125 0.09720 0.12130 Eigenvalues --- 0.13098 0.13295 0.15475 0.15721 0.15950 Eigenvalues --- 0.15990 0.15999 0.16008 0.16024 0.16201 Eigenvalues --- 0.16413 0.16951 0.17983 0.19411 0.21044 Eigenvalues --- 0.21798 0.22134 0.22349 0.22856 0.23718 Eigenvalues --- 0.23799 0.24158 0.24615 0.24685 0.25006 Eigenvalues --- 0.25280 0.25979 0.27299 0.27977 0.28459 Eigenvalues --- 0.28796 0.29866 0.30757 0.32061 0.32534 Eigenvalues --- 0.33105 0.33853 0.34231 0.34574 0.34917 Eigenvalues --- 0.34995 0.35240 0.35327 0.35331 0.35428 Eigenvalues --- 0.35464 0.35580 0.35632 0.35708 0.35936 Eigenvalues --- 0.36157 0.36676 0.38249 0.39814 0.41006 Eigenvalues --- 0.42014 0.42591 0.45361 0.45827 0.46464 Eigenvalues --- 0.46557 0.47764 0.47990 0.49396 0.49881 Eigenvalues --- 0.50859 0.51806 0.51995 0.52644 0.53777 Eigenvalues --- 0.54367 0.55227 0.56843 0.58617 0.61529 Eigenvalues --- 0.64668 0.67753 1.29549 Eigenvalue 1 is 2.69D-05 Eigenvector: D88 D87 D86 D85 D57 1 0.36974 0.35542 0.32272 0.30840 0.25117 D53 D52 D51 D55 D58 1 0.23730 -0.18332 -0.17610 0.16910 0.16043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.84814434D-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: 0.18850 0.81150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 -0.00000 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 -0.00000 0.00000 1.97948 A22 2.00579 -0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00001 2.11736 A25 2.10853 -0.00000 -0.00001 0.00000 -0.00001 2.10852 A26 2.03195 0.00000 0.00001 0.00000 0.00001 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00000 -0.00000 1.94753 A29 2.07652 0.00000 -0.00000 -0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A31 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01754 -0.00000 -0.00001 -0.00000 -0.00001 2.01753 A38 2.06527 0.00000 0.00001 0.00000 0.00001 2.06528 A39 2.18090 0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15338 0.00000 0.00001 0.00000 0.00001 2.15339 A41 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 A42 2.12900 0.00000 0.00001 0.00000 0.00001 2.12901 A43 2.08500 -0.00000 -0.00001 -0.00000 -0.00001 2.08499 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 -0.00000 -0.00000 2.03214 A46 2.12844 -0.00000 0.00000 -0.00000 -0.00000 2.12844 A47 1.93509 0.00000 0.00000 -0.00000 0.00000 1.93509 A48 1.94949 0.00000 -0.00000 0.00000 0.00000 1.94950 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A54 2.25102 0.00000 0.00000 -0.00000 0.00000 2.25102 A55 1.99650 -0.00000 0.00000 0.00000 0.00000 1.99650 A56 2.07839 0.00000 -0.00000 0.00000 0.00000 2.07839 A57 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 A58 2.11658 -0.00000 -0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00860 0.00000 0.00000 -0.00000 0.00000 0.00861 D2 3.13765 -0.00000 -0.00000 -0.00000 -0.00000 3.13765 D3 -0.00906 -0.00000 -0.00000 0.00000 -0.00000 -0.00906 D4 3.13166 0.00000 0.00000 -0.00001 -0.00000 3.13165 D5 -0.89806 -0.00000 -0.00000 -0.00001 -0.00001 -0.89807 D6 1.64436 -0.00000 0.00001 -0.00001 -0.00000 1.64436 D7 2.86391 -0.00000 0.00001 -0.00001 -0.00000 2.86391 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 0.00000 0.00000 0.00000 0.00001 3.13457 D10 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 -0.00000 -0.00001 -3.13135 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13372 0.00000 0.00001 -0.00000 0.00001 3.13373 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00001 -3.13623 D16 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D17 3.13426 0.00000 0.00000 0.00000 0.00001 3.13427 D18 -3.13698 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-0.86409 -0.00000 -0.00002 0.00000 -0.00002 -0.86411 D37 2.91931 -0.00000 -0.00003 0.00000 -0.00002 2.91929 D38 1.61523 -0.00000 -0.00003 -0.00000 -0.00003 1.61521 D39 -0.03993 0.00000 0.00000 0.00000 0.00000 -0.03993 D40 -2.56013 0.00000 0.00000 0.00000 0.00000 -2.56012 D41 2.45094 0.00000 0.00001 0.00000 0.00001 2.45095 D42 -0.06926 0.00000 0.00001 -0.00000 0.00001 -0.06924 D43 0.07406 -0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66947 -0.00000 -0.00001 0.00000 -0.00000 2.66947 D45 -2.39735 -0.00000 0.00001 -0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 0.00000 0.00000 0.00000 0.19806 D47 -2.87005 0.00000 -0.00002 -0.00000 -0.00002 -2.87008 D48 0.28661 0.00000 -0.00002 -0.00000 -0.00002 0.28660 D49 -0.28104 -0.00000 -0.00002 -0.00000 -0.00002 -0.28106 D50 2.87563 -0.00000 -0.00002 -0.00000 -0.00002 2.87561 D51 2.29945 -0.00000 -0.00003 -0.00000 -0.00003 2.29942 D52 -0.82707 -0.00000 -0.00002 -0.00000 -0.00002 -0.82709 D53 0.06210 0.00000 0.00003 0.00000 0.00003 0.06213 D54 3.06650 0.00000 0.00002 0.00000 0.00003 3.06653 D55 -2.48430 -0.00000 0.00003 0.00000 0.00003 -2.48427 D56 0.52011 0.00000 0.00002 0.00000 0.00002 0.52014 D57 1.22937 -0.00000 0.00003 0.00000 0.00004 1.22941 D58 -2.04940 -0.00000 0.00003 0.00000 0.00003 -2.04937 D59 -0.20651 -0.00000 0.00001 -0.00000 0.00001 -0.20650 D60 -2.55851 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00001 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83377 0.00000 0.00001 0.00000 0.00001 -2.83375 D68 0.50799 -0.00000 0.00002 0.00000 0.00002 0.50800 D69 0.50607 0.00000 0.00001 0.00000 0.00002 0.50609 D70 -2.43536 0.00000 0.00002 0.00000 0.00002 -2.43534 D71 -0.27033 -0.00000 -0.00001 -0.00000 -0.00001 -0.27035 D72 2.65607 -0.00000 -0.00002 -0.00000 -0.00002 2.65605 D73 2.74675 0.00000 -0.00002 0.00000 -0.00001 2.74674 D74 -0.25209 -0.00000 -0.00001 -0.00000 -0.00001 -0.25209 D75 -0.11269 -0.00000 -0.00003 0.00002 -0.00000 -0.11269 D76 3.01567 -0.00000 -0.00003 0.00002 -0.00001 3.01566 D77 1.20688 -0.00000 -0.00003 0.00002 -0.00001 1.20687 D78 -1.94795 -0.00000 -0.00003 0.00002 -0.00001 -1.94796 D79 -2.72999 -0.00000 -0.00002 0.00002 -0.00000 -2.73000 D80 0.39836 -0.00000 -0.00002 0.00001 -0.00001 0.39835 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13941 0.00000 0.00001 -0.00000 0.00001 -3.13940 D83 -3.13247 -0.00000 -0.00001 0.00001 0.00000 -3.13247 D84 0.00316 0.00000 0.00001 0.00001 0.00001 0.00317 D85 -3.06010 0.00000 -0.00001 0.00008 0.00007 -3.06003 D86 0.08282 -0.00000 -0.00002 0.00008 0.00006 0.08288 D87 0.08771 -0.00000 -0.00002 0.00008 0.00006 0.08776 D88 -3.05256 -0.00000 -0.00003 0.00008 0.00005 -3.05251 D89 -3.13543 -0.00000 -0.00001 0.00000 -0.00001 -3.13544 D90 0.01180 -0.00000 -0.00001 0.00001 -0.00000 0.01180 D91 0.00484 -0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 0.00000 -0.00000 0.00001 0.00001 -3.13111 D93 3.13653 0.00000 0.00001 -0.00000 0.00001 3.13654 D94 -0.00395 0.00000 0.00001 -0.00000 0.00000 -0.00395 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 -0.00001 -0.00001 3.13357 D100 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14106 D103 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00001 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.100218D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646974 5.300912 7.296898 2 9 0 -1.111832 7.920924 3.842927 3 9 0 3.888570 9.620310 3.883658 4 8 0 3.115292 5.624527 4.903748 5 1 0 3.257203 5.387641 3.965605 6 7 0 5.256007 7.457457 0.950110 7 7 0 4.349276 6.053454 2.457836 8 7 0 4.951155 7.088683 3.081989 9 7 0 2.054282 7.542666 8.479329 10 7 0 -0.391084 9.413526 15.446470 11 6 0 4.555345 6.320544 1.180803 12 6 0 5.483276 7.914953 2.169693 13 6 0 4.939553 7.173708 4.534397 14 6 0 3.539851 6.927026 5.063273 15 6 0 2.419500 8.005367 4.927443 16 6 0 1.063633 7.509139 4.595388 17 6 0 0.117143 8.359845 4.155123 18 6 0 0.345544 9.791182 4.256681 19 6 0 1.633152 10.179877 4.202794 20 6 0 2.658720 9.344419 4.365337 21 6 0 3.075571 7.577820 6.296620 22 6 0 2.296310 6.917793 7.364840 23 6 0 1.009172 5.522535 8.872342 24 6 0 1.323818 6.764993 9.351217 25 6 0 0.953312 7.318345 10.667585 26 6 0 0.295909 6.536045 11.626654 27 6 0 -0.053080 7.070031 12.856710 28 6 0 0.257694 8.404749 13.144163 29 6 0 0.917455 9.195955 12.197615 30 6 0 1.260776 8.651242 10.969290 31 6 0 -0.101711 8.963483 14.419453 32 1 0 4.187190 5.673362 0.398000 33 1 0 6.011115 8.818738 2.437573 34 1 0 0.834587 6.458336 4.722769 35 1 0 -0.485956 10.427109 4.555388 36 1 0 3.702780 8.371864 6.689575 37 1 0 0.445229 4.733792 9.348275 38 1 0 0.056650 5.498982 11.418449 39 1 0 -0.561348 6.461161 13.595724 40 1 0 1.155848 10.228465 12.427047 41 1 0 1.771210 9.254585 10.228258 42 1 0 5.326050 8.148663 4.820250 43 1 0 5.584861 6.391788 4.943700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138617 0.000000 3 F 5.944087 5.281439 0.000000 4 O 2.826278 4.926190 4.195810 0.000000 5 H 3.701064 5.051835 4.280284 0.977940 0.000000 6 N 7.612984 7.009462 3.892753 4.855260 4.168041 7 N 5.593324 5.935454 3.868809 2.772938 1.977195 8 N 5.646167 6.166965 2.860227 2.972028 2.558084 9 N 2.567003 5.627040 5.366694 4.194017 5.144401 10 N 9.353224 11.721328 12.331132 11.738831 12.701496 11 C 6.848714 6.462585 4.317230 4.051976 3.211012 12 C 6.916549 6.804057 2.896378 4.281174 3.816805 13 C 4.688267 6.136425 2.741147 2.421633 2.518702 14 C 3.349076 4.910726 2.960891 1.379203 1.911667 15 C 3.677661 3.695079 2.419855 2.480542 2.911936 16 C 3.537613 2.338463 3.597759 2.802883 3.115948 17 C 4.644158 1.341826 3.985741 4.126899 4.327805 18 C 5.576662 2.406865 3.566704 5.044919 5.287122 19 C 5.777368 3.573137 2.345608 4.841414 5.065504 20 C 5.095845 4.064026 1.349320 3.786283 4.021699 21 C 2.868058 4.865457 3.264218 2.399379 3.203670 22 C 1.743720 5.002556 4.685885 2.898317 3.849608 23 C 1.714040 5.962042 7.068923 4.493983 5.398881 24 C 2.543264 6.132685 6.680194 4.928491 5.885567 25 C 3.989077 7.155688 7.741863 6.384747 7.345207 26 C 4.700821 8.030319 9.076006 7.346921 8.293357 27 C 6.077128 9.115550 10.127004 8.682032 9.635360 28 C 6.764201 9.413961 10.020868 9.154230 10.116616 29 C 6.302428 8.691635 8.839088 8.413447 9.367159 30 C 4.986013 7.546368 7.619092 7.027875 7.980502 31 C 8.197751 10.675681 11.285244 10.585196 11.547809 32 H 7.361128 6.708106 5.274219 4.631751 3.697880 33 H 7.418482 7.315563 2.690516 4.966970 4.657396 34 H 2.936961 2.588790 4.475377 2.435078 2.754769 35 H 6.192186 2.679605 4.498736 6.012913 6.305182 36 H 3.745121 5.611349 3.076736 3.328991 4.064990 37 H 2.444170 6.549130 8.099179 5.260843 6.108016 38 H 4.422165 8.038637 9.404363 7.198082 8.111771 39 H 6.774812 9.876791 11.140297 9.474602 10.415036 40 H 7.130247 9.173561 8.990390 9.035247 9.972225 41 H 4.923397 7.131832 6.698575 6.582878 7.508812 42 H 5.270586 6.515623 2.260376 3.356439 3.554404 43 H 4.715348 6.956698 3.797952 2.586321 2.717162 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613859 6.142414 0.000000 10 N 15.679933 14.229044 13.668387 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811362 15.412428 12 C 1.322247 2.198672 1.340954 7.190834 14.595431 13 C 3.609401 2.432181 1.454942 4.901368 12.349324 14 C 4.488280 2.864716 2.437908 3.775628 11.377421 15 C 4.915807 3.692284 3.264244 3.600468 10.978716 16 C 5.555783 4.181339 4.192849 4.008429 11.112554 17 C 6.123262 5.109909 5.112254 4.808227 11.351786 18 C 6.363358 5.765094 5.467636 5.079996 11.220366 19 C 5.578226 5.239234 4.671277 5.041923 11.450112 20 C 4.687249 4.162570 3.462743 4.531731 11.493371 21 C 5.775288 4.322300 3.753787 2.410081 9.955264 22 C 7.085182 5.388918 5.041847 1.300434 8.874881 23 C 9.194634 7.251487 7.177761 2.308169 7.766575 24 C 9.301625 7.561640 7.250212 1.377876 6.863506 25 C 10.628351 8.973990 8.577690 2.459861 5.388406 26 C 11.808478 10.036429 9.746180 3.743102 4.831444 27 C 13.042379 11.338023 10.981252 4.881171 3.508998 28 C 13.212699 11.681918 11.180696 5.072632 2.595989 29 C 12.179975 10.794258 10.188522 4.225091 3.509226 30 C 10.852233 9.419776 8.847034 2.838749 4.832686 31 C 14.573828 13.090448 12.553263 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564547 16.168051 33 H 2.153095 3.226284 2.128820 7.334010 14.511145 34 H 5.897470 4.200820 4.476117 4.095750 11.190762 35 H 7.401823 6.848944 6.548142 5.492735 10.938556 36 H 6.015822 4.868326 4.027365 2.570669 9.722551 37 H 10.054408 8.028776 8.069401 3.351700 7.732225 38 H 11.851374 9.951214 9.796933 4.099464 5.634632 39 H 13.955135 12.179204 11.887814 5.847108 3.488654 40 H 12.498395 11.270043 10.563745 4.858516 3.489131 41 H 10.072612 8.790513 8.116178 2.463646 5.650709 42 H 3.932005 3.305298 2.070183 4.945761 12.132684 43 H 4.146391 2.796544 2.086436 5.127395 12.455962 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537105 0.000000 14 C 4.058647 3.622941 1.516485 0.000000 15 C 4.630095 4.123116 2.682687 1.560916 0.000000 16 C 5.026351 5.057857 3.890885 2.586393 1.481512 17 C 5.718650 5.738923 4.980603 3.820031 2.454176 18 C 6.263288 5.854232 5.294640 4.365498 2.817862 19 C 5.706671 4.907834 4.480993 3.867424 2.423211 20 C 4.783541 3.852576 3.153216 2.665952 1.471819 21 C 5.471933 4.789804 2.596760 1.469773 1.577298 22 C 6.610768 6.175810 3.881189 2.616045 2.671871 23 C 8.507170 8.406353 6.082108 4.783926 4.869878 24 C 8.797498 8.378412 6.036749 4.829444 4.723222 25 C 10.196533 9.648351 7.316217 6.184790 5.964137 26 C 11.282953 10.874018 8.501185 7.331712 7.179691 27 C 12.574821 12.065549 9.705567 8.582965 8.358336 28 C 12.881603 12.164933 9.877415 8.846299 8.505727 29 C 11.952924 11.092651 8.887726 7.932455 7.518580 30 C 10.587767 9.787979 7.558065 6.561109 6.185766 31 C 14.280586 13.503633 11.239749 10.244327 9.867762 32 H 1.080353 3.137430 4.463952 4.873960 5.392480 33 H 3.152730 1.080371 2.872463 4.071857 4.445304 34 H 5.138925 5.500021 4.171089 2.766598 2.224218 35 H 7.325736 6.901753 6.326231 5.358698 3.800648 36 H 5.939810 4.879371 2.758618 2.181505 2.210483 37 H 9.280002 9.329187 7.023216 5.722605 5.843347 38 H 11.212610 10.992027 8.604511 7.386492 7.348346 39 H 13.428723 13.007889 10.624278 9.478375 9.295651 40 H 12.381697 11.370676 9.270484 8.414758 7.923574 41 H 9.910421 8.972988 6.840212 5.934871 5.484474 42 H 4.145068 2.665482 1.087028 2.177605 2.912054 43 H 3.901842 3.166301 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088534 4.138909 4.660740 4.591243 3.875161 23 C 4.716132 5.576576 6.321873 6.624566 6.135219 24 C 4.820722 5.567676 6.005759 6.185741 5.770131 25 C 6.076195 6.648012 6.898115 7.102399 6.836060 26 C 7.139678 7.692982 8.056977 8.377316 8.136127 27 C 8.348012 8.798308 9.029068 9.349053 9.199463 28 C 8.633261 8.990251 8.995401 9.219059 9.149628 29 C 7.788490 8.125347 7.983722 8.086872 8.024875 30 C 6.478417 6.915611 6.869951 6.947003 6.785789 31 C 9.999269 10.284393 10.206226 10.434054 10.433136 32 H 5.544795 6.156171 6.826720 6.427149 5.617174 33 H 5.554169 6.156254 6.029386 4.912765 3.902713 34 H 1.082994 2.110139 3.400626 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382290 3.706259 2.727271 37 H 5.538494 6.342297 7.177149 7.585973 7.140525 38 H 7.183934 7.806671 8.354481 8.744245 8.444202 39 H 9.205698 9.653513 9.956366 10.337883 10.192255 40 H 8.290845 8.543733 8.222085 8.238235 8.248110 41 H 5.939399 6.357630 6.162807 6.097659 5.930395 42 H 4.315988 5.255445 5.274554 4.259646 2.958282 43 H 4.670256 5.864387 6.283176 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100908 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207719 4.267535 2.792418 29 C 6.488265 5.517879 4.955792 3.765195 2.422333 30 C 5.126360 4.131493 3.774825 2.485975 1.400776 31 C 8.831512 7.726766 6.621527 5.705480 4.230374 32 H 6.297330 7.325360 9.051907 9.463121 10.891663 33 H 5.004951 6.456882 8.791510 8.601576 9.775768 34 H 2.958422 3.054222 4.257365 4.664324 6.007874 35 H 4.882091 5.286712 6.702712 6.299711 7.006773 36 H 1.085501 2.132713 4.487614 3.914823 4.949146 37 H 4.931511 3.482869 1.080120 2.213076 2.945954 38 H 6.298301 4.843640 2.718550 2.735314 2.162841 39 H 8.231102 6.870127 5.065362 4.654246 3.406312 40 H 6.949345 6.155253 5.899426 4.635146 3.406688 41 H 4.468857 3.733027 4.043193 2.677206 2.147322 42 H 2.751396 4.143586 6.476993 6.201780 7.348577 43 H 3.087652 4.117422 6.093173 6.141822 7.421092 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915073 13.234427 13.614921 12.740909 11.365907 33 H 11.059542 12.181579 12.161592 11.015720 9.766472 34 H 6.925304 8.205067 8.662632 7.960826 6.633965 35 H 8.108914 8.964893 8.854943 7.866953 6.880618 36 H 6.273098 7.337222 7.316516 6.227012 4.935322 37 H 2.908853 4.244461 5.283925 5.315322 4.317317 38 H 1.084479 2.132799 3.385556 3.875010 3.404175 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615682 9.730528 9.748915 8.657831 7.388486 43 H 8.523831 9.739719 9.983903 9.070133 7.753101 31 32 33 34 35 31 C 0.000000 32 H 15.027332 0.000000 33 H 13.451879 4.168926 0.000000 34 H 10.058732 5.528088 6.131073 0.000000 35 H 9.979460 7.856225 7.020251 4.186049 0.000000 36 H 8.635692 6.862979 4.858768 3.969439 5.130721 37 H 6.626181 9.746409 9.768504 4.951864 7.500183 38 H 4.586270 11.770389 11.275308 6.808647 8.466550 39 H 2.674212 14.048102 13.162818 8.982092 9.872290 40 H 2.674194 13.214990 11.196006 8.583296 8.043506 41 H 4.599857 10.737602 8.880402 6.245532 6.216998 42 H 11.057541 5.194268 2.568164 4.799994 6.248270 43 H 11.346392 4.809678 3.514605 4.755874 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626460 2.241011 0.000000 39 H 8.338374 4.694447 2.459317 0.000000 40 H 6.546176 6.338395 4.959185 4.301994 0.000000 41 H 4.127038 4.792721 4.296607 4.958213 2.482294 42 H 2.485799 7.482431 8.850063 10.701311 8.920735 43 H 3.242068 6.968863 8.560409 10.613116 9.504563 41 42 43 41 H 0.000000 42 H 6.565554 0.000000 43 H 7.118012 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277849 0.0637786 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4061287546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000083 0.000045 -0.000029 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2451 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3213 1106. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000000218 -0.000001156 2 9 0.000000404 0.000001520 -0.000000064 3 9 0.000000377 0.000001375 0.000000899 4 8 0.000000122 0.000001055 -0.000000799 5 1 0.000000216 0.000001200 -0.000000894 6 7 0.000000468 0.000002687 0.000000332 7 7 0.000000192 0.000001718 -0.000000491 8 7 0.000000117 0.000001747 0.000000125 9 7 -0.000000118 -0.000000735 -0.000000112 10 7 -0.000000475 -0.000003703 0.000000557 11 6 0.000000356 0.000002404 -0.000000195 12 6 0.000000448 0.000001885 0.000000060 13 6 0.000000165 0.000000960 -0.000000122 14 6 -0.000000020 0.000000132 -0.000000290 15 6 0.000000458 0.000001046 0.000000200 16 6 0.000000020 0.000001106 -0.000000085 17 6 -0.000000061 0.000001110 0.000000319 18 6 0.000000283 0.000001093 0.000000760 19 6 0.000000263 0.000001592 0.000000985 20 6 0.000000062 0.000000967 0.000001089 21 6 -0.000000158 0.000000331 -0.000000184 22 6 0.000000027 -0.000000190 0.000000015 23 6 -0.000000114 -0.000000776 -0.000001151 24 6 -0.000000131 -0.000001000 -0.000000381 25 6 -0.000000250 -0.000001600 -0.000000183 26 6 -0.000000302 -0.000001932 -0.000000695 27 6 -0.000000406 -0.000002466 -0.000000349 28 6 -0.000000367 -0.000002769 0.000000178 29 6 -0.000000290 -0.000002341 0.000000605 30 6 -0.000000263 -0.000001874 0.000000372 31 6 -0.000000574 -0.000003195 0.000000676 32 1 0.000000346 0.000002842 -0.000000727 33 1 0.000000278 0.000001901 0.000000820 34 1 0.000000109 0.000000996 -0.000000597 35 1 0.000000237 0.000001112 0.000001048 36 1 0.000000013 0.000000112 0.000000556 37 1 -0.000000246 -0.000001010 -0.000001362 38 1 -0.000000399 -0.000001943 -0.000001083 39 1 -0.000000510 -0.000002838 -0.000000669 40 1 -0.000000282 -0.000002406 0.000001140 41 1 -0.000000145 -0.000001478 0.000000679 42 1 0.000000153 0.000000869 0.000000490 43 1 0.000000124 0.000000716 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001086 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 0.000000078 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 32 68 85 DE= -1.42D-10 DEPred=-1.10D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00002 0.00095 0.00185 0.00344 0.00553 Eigenvalues --- 0.01079 0.01414 0.01485 0.01586 0.01760 Eigenvalues --- 0.01794 0.01828 0.01890 0.02005 0.02049 Eigenvalues --- 0.02093 0.02140 0.02154 0.02172 0.02185 Eigenvalues --- 0.02197 0.02205 0.02216 0.02261 0.02358 Eigenvalues --- 0.02441 0.02498 0.02508 0.02582 0.02752 Eigenvalues --- 0.03187 0.03241 0.04236 0.05212 0.05672 Eigenvalues --- 0.05858 0.05962 0.06728 0.06732 0.07398 Eigenvalues --- 0.07941 0.08404 0.09127 0.09999 0.12225 Eigenvalues --- 0.12621 0.13483 0.15431 0.15810 0.15967 Eigenvalues --- 0.15994 0.16000 0.16010 0.16040 0.16173 Eigenvalues --- 0.16383 0.16923 0.17927 0.19240 0.20996 Eigenvalues --- 0.21900 0.22271 0.22553 0.22880 0.23714 Eigenvalues --- 0.23881 0.24065 0.24628 0.24785 0.24990 Eigenvalues --- 0.25281 0.26068 0.27545 0.27809 0.28394 Eigenvalues --- 0.29426 0.30277 0.30742 0.31864 0.32323 Eigenvalues --- 0.33019 0.33635 0.34295 0.34587 0.34872 Eigenvalues --- 0.35009 0.35270 0.35303 0.35400 0.35433 Eigenvalues --- 0.35467 0.35583 0.35641 0.35706 0.35955 Eigenvalues --- 0.36156 0.36491 0.38148 0.40108 0.41283 Eigenvalues --- 0.42170 0.42690 0.45679 0.45831 0.46540 Eigenvalues --- 0.46609 0.47969 0.48004 0.49725 0.49890 Eigenvalues --- 0.50181 0.51613 0.51926 0.52483 0.53926 Eigenvalues --- 0.54884 0.55463 0.57152 0.58702 0.61273 Eigenvalues --- 0.64649 0.68914 1.29630 Eigenvalue 1 is 1.69D-05 Eigenvector: D85 D87 D86 D88 D6 1 0.42115 0.40802 0.39926 0.38613 0.14079 D7 D21 D24 D20 D22 1 0.13887 -0.12822 -0.12590 -0.12504 -0.12478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.44598146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.02523 0.29225 0.68252 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 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1.79478 0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97948 -0.00000 0.00000 -0.00000 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 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0.00000 -0.00000 -0.00000 -0.86411 D37 2.91929 -0.00000 0.00000 -0.00001 -0.00000 2.91929 D38 1.61521 0.00000 0.00000 -0.00001 -0.00000 1.61521 D39 -0.03993 0.00000 -0.00000 0.00000 -0.00000 -0.03993 D40 -2.56012 -0.00000 -0.00000 0.00000 0.00000 -2.56012 D41 2.45095 0.00000 -0.00000 0.00000 0.00000 2.45096 D42 -0.06924 0.00000 -0.00000 0.00001 0.00000 -0.06924 D43 0.07406 0.00000 0.00001 -0.00000 0.00000 0.07406 D44 2.66947 -0.00000 -0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 -0.00000 0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 0.00001 -0.00000 0.00000 -2.87007 D48 0.28660 -0.00000 0.00000 -0.00000 0.00000 0.28660 D49 -0.28106 0.00000 0.00001 -0.00001 -0.00000 -0.28106 D50 2.87561 0.00000 0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 0.00000 0.00001 -0.00000 0.00000 2.29942 D52 -0.82709 0.00000 0.00000 -0.00000 0.00000 -0.82709 D53 0.06213 -0.00000 -0.00001 0.00000 -0.00000 0.06213 D54 3.06653 -0.00000 -0.00001 0.00000 -0.00000 3.06653 D55 -2.48427 0.00000 -0.00000 0.00000 -0.00000 -2.48427 D56 0.52014 -0.00000 -0.00001 0.00001 0.00000 0.52014 D57 1.22941 0.00000 -0.00001 0.00000 -0.00000 1.22941 D58 -2.04937 -0.00000 -0.00001 0.00001 -0.00000 -2.04938 D59 -0.20650 0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 -0.00000 0.00000 0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 0.00001 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00001 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00001 -0.00000 -0.27035 D72 2.65605 0.00000 0.00000 -0.00001 -0.00000 2.65605 D73 2.74674 -0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25209 0.00000 0.00000 -0.00000 0.00000 -0.25209 D75 -0.11269 -0.00000 -0.00002 0.00001 -0.00001 -0.11270 D76 3.01566 -0.00000 -0.00002 0.00001 -0.00001 3.01565 D77 1.20687 -0.00000 -0.00002 0.00001 -0.00001 1.20686 D78 -1.94796 -0.00000 -0.00001 0.00001 -0.00000 -1.94797 D79 -2.73000 -0.00000 -0.00001 0.00001 -0.00000 -2.73000 D80 0.39835 -0.00000 -0.00001 0.00001 -0.00000 0.39835 D81 0.00815 0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13939 D83 -3.13247 -0.00000 -0.00001 -0.00000 -0.00001 -3.13248 D84 0.00317 -0.00000 -0.00001 0.00000 -0.00001 0.00317 D85 -3.06003 -0.00000 -0.00007 -0.00000 -0.00007 -3.06011 D86 0.08288 -0.00000 -0.00007 -0.00000 -0.00007 0.08281 D87 0.08776 -0.00000 -0.00007 -0.00000 -0.00008 0.08769 D88 -3.05251 -0.00000 -0.00007 -0.00001 -0.00008 -3.05259 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01180 -0.00000 -0.00001 -0.00000 -0.00001 0.01179 D91 0.00484 0.00000 -0.00000 -0.00000 -0.00000 0.00484 D92 -3.13111 -0.00000 -0.00001 0.00000 -0.00001 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D94 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00001 -0.00000 0.00001 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.436051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646983 5.300913 7.296900 2 9 0 -1.111840 7.920880 3.842915 3 9 0 3.888544 9.620321 3.883649 4 8 0 3.115304 5.624533 4.903752 5 1 0 3.257226 5.387642 3.965611 6 7 0 5.256011 7.457460 0.950113 7 7 0 4.349298 6.053454 2.457846 8 7 0 4.951158 7.088697 3.081993 9 7 0 2.054278 7.542671 8.479328 10 7 0 -0.391058 9.413525 15.446480 11 6 0 4.555367 6.320537 1.180812 12 6 0 5.483269 7.914968 2.169693 13 6 0 4.939551 7.173730 4.534401 14 6 0 3.539850 6.927035 5.063273 15 6 0 2.419488 8.005367 4.927439 16 6 0 1.063627 7.509123 4.595384 17 6 0 0.117129 8.359816 4.155111 18 6 0 0.345515 9.791155 4.256664 19 6 0 1.633118 10.179864 4.202776 20 6 0 2.658695 9.344419 4.365326 21 6 0 3.075562 7.577830 6.296617 22 6 0 2.296309 6.917798 7.364840 23 6 0 1.009183 5.522533 8.872345 24 6 0 1.323819 6.764995 9.351218 25 6 0 0.953314 7.318346 10.667586 26 6 0 0.295837 6.536072 11.626625 27 6 0 -0.053146 7.070056 12.856684 28 6 0 0.257706 8.404749 13.144169 29 6 0 0.917538 9.195931 12.197651 30 6 0 1.260852 8.651219 10.969322 31 6 0 -0.101692 8.963482 14.419462 32 1 0 4.187226 5.673344 0.398012 33 1 0 6.011091 8.818765 2.437568 34 1 0 0.834592 6.458318 4.722769 35 1 0 -0.485992 10.427075 4.555366 36 1 0 3.702763 8.371882 6.689570 37 1 0 0.445253 4.733783 9.348281 38 1 0 0.056510 5.499029 11.418393 39 1 0 -0.561470 6.461205 13.595675 40 1 0 1.155990 10.228422 12.427107 41 1 0 1.771341 9.254544 10.228313 42 1 0 5.326036 8.148691 4.820250 43 1 0 5.584866 6.391820 4.943709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138613 0.000000 3 F 5.944087 5.281439 0.000000 4 O 2.826279 4.926189 4.195811 0.000000 5 H 3.701065 5.051840 4.280287 0.977941 0.000000 6 N 7.612981 7.009465 3.892758 4.855256 4.168036 7 N 5.593323 5.935463 3.868818 2.772935 1.977191 8 N 5.646165 6.166966 2.860231 2.972026 2.558080 9 N 2.567003 5.627049 5.366697 4.194016 5.144402 10 N 9.353227 11.721358 12.331133 11.738831 12.701498 11 C 6.848712 6.462594 4.317239 4.051973 3.211008 12 C 6.916547 6.804055 2.896381 4.281171 3.816801 13 C 4.688266 6.136425 2.741150 2.421633 2.518700 14 C 3.349076 4.910725 2.960893 1.379202 1.911667 15 C 3.677659 3.695079 2.419856 2.480542 2.911941 16 C 3.537610 2.338463 3.597761 2.802882 3.115954 17 C 4.644155 1.341826 3.985741 4.126898 4.327810 18 C 5.576660 2.406865 3.566704 5.044918 5.287126 19 C 5.777366 3.573136 2.345608 4.841414 5.065508 20 C 5.095844 4.064026 1.349320 3.786284 4.021703 21 C 2.868058 4.865457 3.264219 2.399379 3.203672 22 C 1.743720 5.002560 4.685887 2.898317 3.849610 23 C 1.714040 5.962044 7.068924 4.493983 5.398882 24 C 2.543265 6.132692 6.680196 4.928491 5.885569 25 C 3.989078 7.155700 7.741865 6.384747 7.345209 26 C 4.700823 8.030279 9.076003 7.346926 8.293362 27 C 6.077130 9.115523 10.127000 8.682035 9.635365 28 C 6.764204 9.413985 10.020870 9.154231 10.116619 29 C 6.302430 8.691705 8.839096 8.413442 9.367160 30 C 4.986015 7.546439 7.619101 7.027871 7.980502 31 C 8.197754 10.675709 11.285246 10.585196 11.547811 32 H 7.361127 6.708120 5.274230 4.631748 3.697876 33 H 7.418479 7.315555 2.690511 4.966967 4.657391 34 H 2.936957 2.588789 4.475379 2.435077 2.754776 35 H 6.192183 2.679605 4.498736 6.012913 6.305187 36 H 3.745121 5.611350 3.076737 3.328991 4.064990 37 H 2.444168 6.549136 8.099180 5.260841 6.108016 38 H 4.422168 8.038549 9.404356 7.198092 8.111779 39 H 6.774815 9.876734 11.140291 9.474608 10.415042 40 H 7.130249 9.173666 8.990401 9.035240 9.972224 41 H 4.923398 7.131949 6.698590 6.582869 7.508809 42 H 5.270585 6.515622 2.260376 3.356439 3.554402 43 H 4.715348 6.956698 3.797955 2.586322 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613859 6.142412 0.000000 10 N 15.679931 14.229043 13.668381 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811363 15.412429 12 C 1.322247 2.198672 1.340954 7.190833 14.595426 13 C 3.609401 2.432180 1.454941 4.901364 12.349313 14 C 4.488279 2.864717 2.437908 3.775628 11.377419 15 C 4.915811 3.692292 3.264247 3.600470 10.978720 16 C 5.555785 4.181348 4.192851 4.008434 11.112567 17 C 6.123265 5.109918 5.112255 4.808236 11.351809 18 C 6.363363 5.765105 5.467639 5.080005 11.220389 19 C 5.578231 5.239244 4.671280 5.041931 11.450129 20 C 4.687254 4.162580 3.462746 4.531736 11.493378 21 C 5.775288 4.322301 3.753787 2.410080 9.955261 22 C 7.085182 5.388919 5.041845 1.300434 8.874880 23 C 9.194632 7.251486 7.177758 2.308169 7.766579 24 C 9.301625 7.561640 7.250211 1.377876 6.863507 25 C 10.628351 8.973990 8.577687 2.459861 5.388407 26 C 11.808480 10.036432 9.746186 3.743105 4.831444 27 C 13.042380 11.338026 10.981256 4.881172 3.508999 28 C 13.212699 11.681918 11.180692 5.072631 2.595989 29 C 12.179973 10.794255 10.188510 4.225088 3.509225 30 C 10.852231 9.419773 8.847022 2.838746 4.832686 31 C 14.573827 13.090448 12.553259 6.477044 1.158032 32 H 2.151787 2.100873 3.128989 8.564550 16.168056 33 H 2.153095 3.226285 2.128821 7.334007 14.511136 34 H 5.897472 4.200827 4.476119 4.095753 11.190775 35 H 7.401829 6.848955 6.548144 5.492745 10.938586 36 H 6.015823 4.868327 4.027365 2.570667 9.722544 37 H 10.054405 8.028773 8.069397 3.351700 7.732233 38 H 11.851378 9.951222 9.796948 4.099470 5.634632 39 H 13.955137 12.179209 11.887822 5.847111 3.488655 40 H 12.498392 11.270037 10.563727 4.858512 3.489130 41 H 10.072608 8.790506 8.116158 2.463638 5.650709 42 H 3.932005 3.305297 2.070183 4.945757 12.132672 43 H 4.146390 2.796540 2.086435 5.127389 12.455945 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058647 3.622940 1.516484 0.000000 15 C 4.630102 4.123117 2.682688 1.560917 0.000000 16 C 5.026358 5.057857 3.890885 2.586393 1.481512 17 C 5.718660 5.738922 4.980603 3.820031 2.454176 18 C 6.263298 5.854233 5.294641 4.365499 2.817862 19 C 5.706681 4.907835 4.480995 3.867425 2.423211 20 C 4.783550 3.852577 3.153217 2.665953 1.471819 21 C 5.471934 4.789803 2.596759 1.469773 1.577297 22 C 6.610769 6.175808 3.881187 2.616045 2.671872 23 C 8.507168 8.406351 6.082105 4.783925 4.869877 24 C 8.797499 8.378411 6.036747 4.829444 4.723223 25 C 10.196534 9.648349 7.316212 6.184790 5.964139 26 C 11.282954 10.874023 8.501196 7.331716 7.179680 27 C 12.574822 12.065552 9.705574 8.582967 8.358328 28 C 12.881605 12.164930 9.877408 8.846298 8.505731 29 C 11.952925 11.092642 8.887704 7.932449 7.518595 30 C 10.587769 9.787969 7.558043 6.561102 6.185783 31 C 14.280588 13.503629 11.239740 10.244326 9.867767 32 H 1.080353 3.137429 4.463952 4.873961 5.392489 33 H 3.152730 1.080371 2.872464 4.071855 4.445300 34 H 5.138931 5.500021 4.171089 2.766598 2.224218 35 H 7.325747 6.901753 6.326232 5.358699 3.800648 36 H 5.939812 4.879371 2.758617 2.181505 2.210483 37 H 9.279999 9.329184 7.023212 5.722603 5.843347 38 H 11.212612 10.992039 8.604537 7.386502 7.348325 39 H 13.428724 13.007896 10.624293 9.478381 9.295636 40 H 12.381699 11.370661 9.270452 8.414748 7.923598 41 H 9.910422 8.972972 6.840174 5.934860 5.484505 42 H 4.145068 2.665483 1.087028 2.177605 2.912053 43 H 3.901839 3.166302 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638048 2.650376 22 C 3.088536 4.138913 4.660744 4.591246 3.875164 23 C 4.716132 5.576579 6.321875 6.624568 6.135220 24 C 4.820725 5.567682 6.005765 6.185746 5.770134 25 C 6.076200 6.648022 6.898125 7.102407 6.836064 26 C 7.139656 7.692951 8.056945 8.377295 8.136115 27 C 8.347997 8.798286 9.029045 9.349038 9.199454 28 C 8.633272 8.990269 8.995420 9.219073 9.149634 29 C 7.788525 8.125403 7.983782 8.086915 8.024898 30 C 6.478455 6.915670 6.870013 6.947049 6.785813 31 C 9.999282 10.284415 10.206248 10.434070 10.433144 32 H 5.544807 6.156185 6.826735 6.427163 5.617186 33 H 5.554164 6.156247 6.029379 4.912759 3.902708 34 H 1.082994 2.110139 3.400626 3.841607 3.432885 35 H 3.304144 2.190324 1.088587 2.162420 3.331263 36 H 3.477788 4.390945 4.382292 3.706261 2.727273 37 H 5.538496 6.342302 7.177154 7.585977 7.140527 38 H 7.183887 7.806603 8.354415 8.744201 8.444178 39 H 9.205667 9.653469 9.956320 10.337852 10.192238 40 H 8.290899 8.543818 8.222178 8.238302 8.248144 41 H 5.939465 6.357730 6.162915 6.097739 5.930437 42 H 4.315987 5.255444 5.274553 4.259646 2.958281 43 H 4.670257 5.864388 6.283178 5.524000 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723390 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297333 7.325362 9.051907 9.463123 10.891666 33 H 5.004949 6.456880 8.791507 8.601573 9.775765 34 H 2.958420 3.054223 4.257365 4.664326 6.007878 35 H 4.882091 5.286716 6.702715 6.299718 7.006785 36 H 1.085501 2.132712 4.487613 3.914822 4.949143 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298308 4.843645 2.718547 2.735316 2.162842 39 H 8.231106 6.870130 5.065363 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751395 4.143583 6.476990 6.201777 7.348572 43 H 3.087651 4.117419 6.093170 6.141818 7.421085 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915073 13.234427 13.614926 12.740916 11.365914 33 H 11.059548 12.181582 12.161586 11.015705 9.766457 34 H 6.925282 8.205052 8.662642 7.960858 6.633999 35 H 8.108876 8.964865 8.854966 7.867028 6.880695 36 H 6.273106 7.337227 7.316512 6.226996 4.935305 37 H 2.908852 4.244463 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615694 9.730536 9.748906 8.657806 7.388460 43 H 8.523850 9.739731 9.983890 9.070097 7.753064 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451872 4.168926 0.000000 34 H 10.058743 5.528098 6.131069 0.000000 35 H 9.979488 7.856241 7.020244 4.186049 0.000000 36 H 8.635687 6.862982 4.858766 3.969439 5.130723 37 H 6.626188 9.746407 9.768500 4.951865 7.500189 38 H 4.586270 11.770387 11.275323 6.808600 8.466469 39 H 2.674212 14.048101 13.162827 8.982062 9.872234 40 H 2.674194 13.215001 11.195983 8.583344 8.043623 41 H 4.599858 10.737612 8.880378 6.245590 6.217130 42 H 11.057530 5.194268 2.568166 4.799993 6.248269 43 H 11.346377 4.809674 3.514609 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626478 2.241001 0.000000 39 H 8.338384 4.694447 2.459316 0.000000 40 H 6.546153 6.338405 4.959185 4.301993 0.000000 41 H 4.127007 4.792728 4.296606 4.958212 2.482295 42 H 2.485797 7.482427 8.850091 10.701328 8.920697 43 H 3.242066 6.968857 8.560452 10.613142 9.504510 41 42 43 41 H 0.000000 42 H 6.565510 0.000000 43 H 7.117950 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277840 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056201983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000045 -0.000036 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1219 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000208 -0.000000995 2 9 0.000000150 0.000001425 -0.000000148 3 9 0.000000135 0.000001131 0.000000981 4 8 0.000000072 0.000000649 -0.000001047 5 1 0.000000122 0.000001329 -0.000000538 6 7 0.000000524 0.000002555 0.000000176 7 7 0.000000257 0.000001851 -0.000000628 8 7 0.000000311 0.000001791 -0.000000151 9 7 -0.000000215 -0.000000547 0.000000000 10 7 -0.000000555 -0.000003679 0.000000799 11 6 0.000000272 0.000002226 -0.000000438 12 6 0.000000282 0.000002129 0.000000435 13 6 0.000000208 0.000001040 -0.000000034 14 6 0.000000002 0.000000688 -0.000000164 15 6 0.000000451 0.000000918 -0.000000123 16 6 0.000000118 0.000001104 -0.000000081 17 6 0.000000080 0.000001130 0.000000430 18 6 0.000000154 0.000001250 0.000000633 19 6 0.000000442 0.000001478 0.000001029 20 6 0.000000353 0.000001006 0.000001196 21 6 0.000000105 0.000000264 0.000000061 22 6 -0.000000091 -0.000000160 -0.000000298 23 6 -0.000000324 -0.000000825 -0.000001056 24 6 0.000000003 -0.000001145 -0.000000340 25 6 -0.000000220 -0.000001633 -0.000000236 26 6 -0.000000382 -0.000002138 -0.000000640 27 6 -0.000000485 -0.000002565 -0.000000258 28 6 -0.000000391 -0.000002757 0.000000254 29 6 -0.000000265 -0.000002173 0.000000645 30 6 -0.000000246 -0.000001744 0.000000423 31 6 -0.000000377 -0.000003254 0.000000146 32 1 0.000000328 0.000002833 -0.000000670 33 1 0.000000294 0.000001794 0.000000858 34 1 0.000000141 0.000001051 -0.000000636 35 1 0.000000191 0.000001087 0.000001113 36 1 0.000000019 0.000000038 0.000000456 37 1 -0.000000256 -0.000000999 -0.000001383 38 1 -0.000000370 -0.000001884 -0.000001032 39 1 -0.000000467 -0.000002884 -0.000000717 40 1 -0.000000295 -0.000002423 0.000001062 41 1 -0.000000202 -0.000001440 0.000000737 42 1 0.000000185 0.000000872 0.000000466 43 1 0.000000018 0.000000821 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000069 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 68 86 DE= 1.14D-11 DEPred=-3.44D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00036 0.00173 0.00317 0.00581 Eigenvalues --- 0.01067 0.01206 0.01469 0.01573 0.01672 Eigenvalues --- 0.01785 0.01823 0.01893 0.01985 0.02043 Eigenvalues --- 0.02090 0.02134 0.02147 0.02161 0.02175 Eigenvalues --- 0.02186 0.02205 0.02217 0.02253 0.02387 Eigenvalues --- 0.02427 0.02440 0.02505 0.02569 0.02754 Eigenvalues --- 0.03046 0.03272 0.04248 0.05258 0.05684 Eigenvalues --- 0.05722 0.05965 0.06697 0.06798 0.07379 Eigenvalues --- 0.07763 0.08313 0.09136 0.09587 0.11987 Eigenvalues --- 0.12628 0.13496 0.15503 0.15794 0.15927 Eigenvalues --- 0.15994 0.15999 0.16010 0.16033 0.16147 Eigenvalues --- 0.16399 0.16833 0.17891 0.19147 0.21002 Eigenvalues --- 0.21969 0.22188 0.22721 0.22905 0.23528 Eigenvalues --- 0.23916 0.24199 0.24581 0.24838 0.24962 Eigenvalues --- 0.25163 0.25831 0.26663 0.27599 0.27949 Eigenvalues --- 0.29553 0.30075 0.30189 0.30812 0.32379 Eigenvalues --- 0.33087 0.33641 0.34363 0.34684 0.34840 Eigenvalues --- 0.35005 0.35211 0.35283 0.35340 0.35429 Eigenvalues --- 0.35466 0.35566 0.35633 0.35712 0.35946 Eigenvalues --- 0.36160 0.36391 0.37161 0.40087 0.41664 Eigenvalues --- 0.42314 0.42799 0.45027 0.45826 0.46503 Eigenvalues --- 0.46692 0.47889 0.48001 0.49428 0.50448 Eigenvalues --- 0.51060 0.51554 0.51846 0.52193 0.52968 Eigenvalues --- 0.54701 0.55234 0.56788 0.58427 0.61252 Eigenvalues --- 0.64649 0.68066 1.29856 Eigenvalue 1 is 4.38D-05 Eigenvector: D85 D87 D86 D88 D24 1 0.48924 0.47489 0.46291 0.44856 -0.10048 D25 D21 D23 D22 D20 1 -0.09724 -0.09624 -0.09382 -0.09299 -0.08957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.45137951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35547 0.06874 0.14738 0.42841 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 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2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 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0.00000 -0.86411 D37 2.91929 -0.00000 0.00000 -0.00000 0.00000 2.91929 D38 1.61521 -0.00000 0.00000 -0.00000 0.00000 1.61521 D39 -0.03993 -0.00000 -0.00000 -0.00000 -0.00000 -0.03993 D40 -2.56012 -0.00000 -0.00000 -0.00000 -0.00000 -2.56012 D41 2.45096 0.00000 -0.00000 0.00000 -0.00000 2.45095 D42 -0.06924 -0.00000 -0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 -0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66947 -0.00000 0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 -0.00000 -0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 -0.00000 -0.00000 0.00000 -0.00000 0.19806 D47 -2.87007 0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28660 -0.00000 -0.00000 -0.00000 -0.00000 0.28660 D49 -0.28106 0.00000 0.00000 -0.00000 0.00000 -0.28106 D50 2.87561 0.00000 0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 0.00000 0.00000 -0.00000 -0.00000 2.29942 D52 -0.82709 -0.00000 0.00000 -0.00000 -0.00000 -0.82709 D53 0.06213 0.00000 -0.00000 0.00000 0.00000 0.06213 D54 3.06653 -0.00000 -0.00000 0.00000 0.00000 3.06653 D55 -2.48427 0.00000 -0.00000 0.00000 0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 0.00000 -0.00000 0.52013 D57 1.22941 0.00000 -0.00000 0.00000 0.00000 1.22941 D58 -2.04938 -0.00000 -0.00000 0.00000 0.00000 -2.04938 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 -0.00000 0.00000 0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 0.00000 -0.00000 0.00000 2.65605 D73 2.74674 -0.00000 -0.00000 -0.00000 -0.00000 2.74674 D74 -0.25209 0.00000 0.00000 -0.00000 0.00000 -0.25209 D75 -0.11270 -0.00000 -0.00001 0.00000 -0.00000 -0.11270 D76 3.01565 -0.00000 -0.00001 0.00000 -0.00000 3.01565 D77 1.20686 -0.00000 -0.00001 0.00000 -0.00000 1.20686 D78 -1.94797 -0.00000 -0.00001 0.00000 -0.00000 -1.94797 D79 -2.73000 -0.00000 -0.00001 0.00000 -0.00000 -2.73001 D80 0.39835 -0.00000 -0.00001 0.00000 -0.00000 0.39835 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 -0.00000 0.00000 -3.13248 D84 0.00317 0.00000 -0.00000 -0.00000 -0.00000 0.00317 D85 -3.06011 0.00000 0.00000 0.00000 0.00000 -3.06010 D86 0.08281 -0.00000 0.00000 0.00000 0.00001 0.08281 D87 0.08769 0.00000 0.00001 0.00000 0.00001 0.08769 D88 -3.05259 0.00000 0.00001 0.00000 0.00001 -3.05258 D89 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D90 0.01179 -0.00000 0.00000 0.00000 0.00000 0.01179 D91 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 0.00000 0.00000 0.00000 -3.13112 D93 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.526440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646977 5.300916 7.296898 2 9 0 -1.111838 7.920880 3.842908 3 9 0 3.888546 9.620319 3.883649 4 8 0 3.115305 5.624532 4.903756 5 1 0 3.257226 5.387640 3.965615 6 7 0 5.256011 7.457460 0.950114 7 7 0 4.349294 6.053456 2.457847 8 7 0 4.951157 7.088697 3.081994 9 7 0 2.054278 7.542672 8.479329 10 7 0 -0.391058 9.413521 15.446483 11 6 0 4.555363 6.320539 1.180813 12 6 0 5.483271 7.914967 2.169694 13 6 0 4.939551 7.173730 4.534402 14 6 0 3.539850 6.927035 5.063275 15 6 0 2.419489 8.005366 4.927438 16 6 0 1.063628 7.509123 4.595380 17 6 0 0.117131 8.359816 4.155106 18 6 0 0.345517 9.791155 4.256657 19 6 0 1.633121 10.179865 4.202773 20 6 0 2.658697 9.344418 4.365326 21 6 0 3.075560 7.577832 6.296617 22 6 0 2.296306 6.917800 7.364840 23 6 0 1.009178 5.522536 8.872344 24 6 0 1.323818 6.764996 9.351219 25 6 0 0.953315 7.318346 10.667588 26 6 0 0.295843 6.536070 11.626628 27 6 0 -0.053140 7.070054 12.856688 28 6 0 0.257708 8.404748 13.144171 29 6 0 0.917535 9.195932 12.197651 30 6 0 1.260849 8.651220 10.969323 31 6 0 -0.101691 8.963480 14.419464 32 1 0 4.187219 5.673347 0.398013 33 1 0 6.011095 8.818762 2.437569 34 1 0 0.834593 6.458318 4.722765 35 1 0 -0.485991 10.427076 4.555356 36 1 0 3.702760 8.371884 6.689571 37 1 0 0.445246 4.733787 9.348280 38 1 0 0.056520 5.499026 11.418398 39 1 0 -0.561461 6.461201 13.595679 40 1 0 1.155984 10.228424 12.427106 41 1 0 1.771334 9.254547 10.228312 42 1 0 5.326036 8.148691 4.820251 43 1 0 5.584867 6.391820 4.943710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138611 0.000000 3 F 5.944085 5.281438 0.000000 4 O 2.826278 4.926190 4.195811 0.000000 5 H 3.701064 5.051839 4.280287 0.977940 0.000000 6 N 7.612981 7.009459 3.892756 4.855258 4.168038 7 N 5.593322 5.935455 3.868813 2.772936 1.977192 8 N 5.646166 6.166963 2.860228 2.972027 2.558082 9 N 2.567003 5.627054 5.366697 4.194015 5.144401 10 N 9.353226 11.721367 12.331136 11.738829 12.701497 11 C 6.848711 6.462585 4.317235 4.051974 3.211010 12 C 6.916548 6.804053 2.896379 4.281173 3.816803 13 C 4.688268 6.136424 2.741148 2.421634 2.518700 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677658 3.695079 2.419855 2.480543 2.911940 16 C 3.537609 2.338463 3.597760 2.802883 3.115953 17 C 4.644153 1.341826 3.985741 4.126899 4.327809 18 C 5.576658 2.406865 3.566704 5.044919 5.287126 19 C 5.777365 3.573137 2.345607 4.841415 5.065508 20 C 5.095842 4.064026 1.349320 3.786284 4.021703 21 C 2.868058 4.865457 3.264218 2.399379 3.203671 22 C 1.743720 5.002561 4.685886 2.898316 3.849608 23 C 1.714040 5.962046 7.068923 4.493982 5.398880 24 C 2.543265 6.132698 6.680197 4.928490 5.885568 25 C 3.989078 7.155708 7.741866 6.384745 7.345208 26 C 4.700822 8.030291 9.076004 7.346923 8.293359 27 C 6.077130 9.115535 10.127002 8.682033 9.635362 28 C 6.764203 9.413994 10.020872 9.154229 10.116617 29 C 6.302429 8.691711 8.839098 8.413442 9.367158 30 C 4.986014 7.546445 7.619102 7.027870 7.980501 31 C 8.197753 10.675718 11.285248 10.585194 11.547810 32 H 7.361124 6.708108 5.274225 4.631749 3.697878 33 H 7.418480 7.315555 2.690512 4.966969 4.657393 34 H 2.936956 2.588789 4.475377 2.435078 2.754774 35 H 6.192182 2.679605 4.498735 6.012914 6.305187 36 H 3.745122 5.611350 3.076736 3.328991 4.064990 37 H 2.444168 6.549137 8.099180 5.260840 6.108014 38 H 4.422167 8.038562 9.404357 7.198089 8.111775 39 H 6.774814 9.876747 11.140293 9.474606 10.415039 40 H 7.130248 9.173671 8.990403 9.035240 9.972223 41 H 4.923398 7.131952 6.698592 6.582869 7.508809 42 H 5.270586 6.515621 2.260374 3.356439 3.554403 43 H 4.715351 6.956698 3.797953 2.586322 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613858 6.142413 0.000000 10 N 15.679932 14.229042 13.668382 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811362 15.412429 12 C 1.322247 2.198672 1.340954 7.190834 14.595428 13 C 3.609401 2.432180 1.454941 4.901364 12.349314 14 C 4.488279 2.864715 2.437908 3.775628 11.377419 15 C 4.915808 3.692287 3.264244 3.600472 10.978724 16 C 5.555782 4.181341 4.192848 4.008438 11.112573 17 C 6.123260 5.109911 5.112252 4.808240 11.351816 18 C 6.363357 5.765097 5.467635 5.080011 11.220399 19 C 5.578226 5.239238 4.671277 5.041934 11.450135 20 C 4.687252 4.162575 3.462744 4.531737 11.493382 21 C 5.775288 4.322300 3.753787 2.410081 9.955262 22 C 7.085181 5.388917 5.041846 1.300434 8.874881 23 C 9.194632 7.251485 7.177759 2.308169 7.766578 24 C 9.301625 7.561638 7.250211 1.377876 6.863507 25 C 10.628351 8.973989 8.577687 2.459861 5.388407 26 C 11.808480 10.036431 9.746185 3.743105 4.831444 27 C 13.042380 11.338024 10.981255 4.881172 3.508998 28 C 13.212700 11.681917 11.180692 5.072631 2.595989 29 C 12.179974 10.794254 10.188511 4.225088 3.509226 30 C 10.852232 9.419772 8.847023 2.838746 4.832687 31 C 14.573828 13.090447 12.553259 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564548 16.168054 33 H 2.153095 3.226284 2.128820 7.334008 14.511138 34 H 5.897468 4.200821 4.476116 4.095758 11.190781 35 H 7.401823 6.848947 6.548141 5.492751 10.938599 36 H 6.015823 4.868327 4.027366 2.570666 9.722544 37 H 10.054405 8.028772 8.069398 3.351700 7.732231 38 H 11.851377 9.951220 9.796946 4.099469 5.634631 39 H 13.955137 12.179207 11.887821 5.847111 3.488654 40 H 12.498393 11.270037 10.563728 4.858512 3.489132 41 H 10.072610 8.790506 8.116160 2.463638 5.650709 42 H 3.932006 3.305298 2.070184 4.945757 12.132673 43 H 4.146390 2.796542 2.086435 5.127389 12.455946 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058647 3.622940 1.516485 0.000000 15 C 4.630097 4.123115 2.682687 1.560916 0.000000 16 C 5.026352 5.057855 3.890885 2.586393 1.481512 17 C 5.718652 5.738920 4.980602 3.820031 2.454176 18 C 6.263290 5.854230 5.294639 4.365499 2.817862 19 C 5.706675 4.907833 4.480994 3.867425 2.423212 20 C 4.783546 3.852576 3.153216 2.665953 1.471819 21 C 5.471933 4.789803 2.596759 1.469773 1.577298 22 C 6.610768 6.175809 3.881188 2.616045 2.671873 23 C 8.507167 8.406352 6.082106 4.783925 4.869878 24 C 8.797498 8.378411 6.036747 4.829443 4.723225 25 C 10.196533 9.648350 7.316212 6.184789 5.964142 26 C 11.282953 10.874022 8.501195 7.331715 7.179684 27 C 12.574821 12.065552 9.705573 8.582967 8.358332 28 C 12.881604 12.164930 9.877408 8.846298 8.505734 29 C 11.952925 11.092643 8.887705 7.932450 7.518598 30 C 10.587768 9.787971 7.558044 6.561103 6.185786 31 C 14.280587 13.503630 11.239740 10.244326 9.867770 32 H 1.080353 3.137429 4.463952 4.873960 5.392483 33 H 3.152730 1.080371 2.872463 4.071856 4.445300 34 H 5.138924 5.500018 4.171088 2.766598 2.224218 35 H 7.325738 6.901750 6.326231 5.358700 3.800649 36 H 5.939812 4.879372 2.758618 2.181506 2.210483 37 H 9.279998 9.329185 7.023213 5.722603 5.843348 38 H 11.212610 10.992038 8.604535 7.386501 7.348328 39 H 13.428722 13.007895 10.624292 9.478380 9.295640 40 H 12.381699 11.370664 9.270454 8.414749 7.923601 41 H 9.910422 8.972974 6.840176 5.934861 5.484508 42 H 4.145068 2.665483 1.087028 2.177605 2.912053 43 H 3.901840 3.166301 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638048 2.650375 22 C 3.088538 4.138913 4.660746 4.591247 3.875163 23 C 4.716133 5.576579 6.321877 6.624569 6.135219 24 C 4.820729 5.567687 6.005771 6.185750 5.770135 25 C 6.076206 6.648028 6.898133 7.102412 6.836067 26 C 7.139662 7.692960 8.056955 8.377302 8.136118 27 C 8.348003 8.798295 9.029056 9.349045 9.199458 28 C 8.633278 8.990276 8.995429 9.219079 9.149637 29 C 7.788530 8.125409 7.983789 8.086920 8.024900 30 C 6.478459 6.915675 6.870020 6.947053 6.785815 31 C 9.999287 10.284422 10.206257 10.434076 10.433147 32 H 5.544798 6.156174 6.826723 6.427154 5.617180 33 H 5.554164 6.156247 6.029379 4.912759 3.902709 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390945 4.382292 3.706260 2.727271 37 H 5.538496 6.342302 7.177155 7.585977 7.140527 38 H 7.183894 7.806612 8.354426 8.744208 8.444181 39 H 9.205674 9.653478 9.956332 10.337860 10.192241 40 H 8.290902 8.543822 8.222184 8.238306 8.248146 41 H 5.939468 6.357733 6.162919 6.097741 5.930439 42 H 4.315986 5.255444 5.274552 4.259644 2.958280 43 H 4.670256 5.864387 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517876 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297331 7.325359 9.051905 9.463121 10.891663 33 H 5.004950 6.456881 8.791508 8.601574 9.775766 34 H 2.958421 3.054225 4.257367 4.664331 6.007884 35 H 4.882093 5.286718 6.702718 6.299725 7.006795 36 H 1.085501 2.132712 4.487613 3.914822 4.949143 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718547 2.735316 2.162842 39 H 8.231106 6.870129 5.065362 4.654246 3.406312 40 H 6.949339 6.155250 5.899429 4.635147 3.406689 41 H 4.468849 3.733022 4.043196 2.677205 2.147321 42 H 2.751396 4.143584 6.476991 6.201777 7.348572 43 H 3.087652 4.117421 6.093172 6.141818 7.421085 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915070 13.234425 13.614924 12.740914 11.365912 33 H 11.059548 12.181583 12.161587 11.015708 9.766459 34 H 6.925289 8.205059 8.662648 7.960863 6.634004 35 H 8.108889 8.964879 8.854978 7.867037 6.880703 36 H 6.273105 7.337226 7.316511 6.226997 4.935305 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615693 9.730535 9.748906 8.657807 7.388462 43 H 8.523847 9.739729 9.983890 9.070099 7.753066 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451873 4.168926 0.000000 34 H 10.058749 5.528089 6.131068 0.000000 35 H 9.979500 7.856229 7.020244 4.186049 0.000000 36 H 8.635686 6.862980 4.858768 3.969439 5.130723 37 H 6.626187 9.746405 9.768502 4.951867 7.500190 38 H 4.586270 11.770384 11.275323 6.808608 8.466483 39 H 2.674212 14.048098 13.162827 8.982070 9.872249 40 H 2.674194 13.214999 11.195986 8.583348 8.043630 41 H 4.599858 10.737610 8.880381 6.245593 6.217135 42 H 11.057531 5.194268 2.568166 4.799993 6.248269 43 H 11.346377 4.809676 3.514607 4.755874 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626477 2.241002 0.000000 39 H 8.338383 4.694446 2.459316 0.000000 40 H 6.546153 6.338403 4.959185 4.301993 0.000000 41 H 4.127008 4.792727 4.296606 4.958213 2.482295 42 H 2.485799 7.482428 8.850089 10.701326 8.920699 43 H 3.242069 6.968860 8.560448 10.613139 9.504512 41 42 43 41 H 0.000000 42 H 6.565512 0.000000 43 H 7.117953 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277842 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056662719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3245 344. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000062 -0.000000172 -0.000001060 2 9 0.000000196 0.000001459 -0.000000086 3 9 0.000000300 0.000001323 0.000000986 4 8 0.000000092 0.000000851 -0.000000882 5 1 0.000000125 0.000001268 -0.000000822 6 7 0.000000424 0.000002577 0.000000185 7 7 0.000000248 0.000001793 -0.000000525 8 7 0.000000206 0.000001653 -0.000000057 9 7 -0.000000098 -0.000000671 -0.000000063 10 7 -0.000000483 -0.000003651 0.000000680 11 6 0.000000368 0.000002410 -0.000000343 12 6 0.000000318 0.000002058 0.000000338 13 6 0.000000154 0.000000972 0.000000016 14 6 0.000000038 0.000000742 -0.000000193 15 6 0.000000107 0.000000818 0.000000195 16 6 0.000000141 0.000001102 -0.000000098 17 6 0.000000269 0.000001185 0.000000233 18 6 0.000000178 0.000001238 0.000000876 19 6 0.000000203 0.000001345 0.000001055 20 6 0.000000296 0.000000986 0.000000850 21 6 0.000000076 0.000000258 -0.000000015 22 6 -0.000000066 -0.000000186 -0.000000235 23 6 -0.000000180 -0.000000866 -0.000001004 24 6 -0.000000206 -0.000001032 -0.000000465 25 6 -0.000000282 -0.000001616 -0.000000214 26 6 -0.000000387 -0.000002046 -0.000000565 27 6 -0.000000417 -0.000002486 -0.000000341 28 6 -0.000000386 -0.000002649 0.000000272 29 6 -0.000000321 -0.000002331 0.000000692 30 6 -0.000000237 -0.000001714 0.000000433 31 6 -0.000000468 -0.000003353 0.000000283 32 1 0.000000397 0.000002803 -0.000000691 33 1 0.000000322 0.000001851 0.000000806 34 1 0.000000125 0.000001036 -0.000000584 35 1 0.000000255 0.000001105 0.000001080 36 1 0.000000051 0.000000040 0.000000457 37 1 -0.000000246 -0.000001018 -0.000001370 38 1 -0.000000387 -0.000001920 -0.000001073 39 1 -0.000000492 -0.000002864 -0.000000705 40 1 -0.000000267 -0.000002427 0.000001092 41 1 -0.000000158 -0.000001462 0.000000711 42 1 0.000000167 0.000000829 0.000000461 43 1 0.000000090 0.000000765 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 Search for a local minimum. Step number 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 68 87 DE= -1.77D-11 DEPred=-4.53D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00033 0.00188 0.00288 0.00462 Eigenvalues --- 0.00961 0.01242 0.01534 0.01608 0.01668 Eigenvalues --- 0.01794 0.01827 0.01886 0.01997 0.02037 Eigenvalues --- 0.02090 0.02136 0.02147 0.02157 0.02181 Eigenvalues --- 0.02185 0.02205 0.02218 0.02247 0.02328 Eigenvalues --- 0.02438 0.02466 0.02506 0.02566 0.02744 Eigenvalues --- 0.03071 0.03254 0.04171 0.05278 0.05700 Eigenvalues --- 0.05758 0.05992 0.06701 0.06722 0.07383 Eigenvalues --- 0.07798 0.08414 0.09180 0.10061 0.12218 Eigenvalues --- 0.13005 0.13842 0.15578 0.15766 0.15942 Eigenvalues --- 0.15996 0.16002 0.16008 0.16052 0.16159 Eigenvalues --- 0.16541 0.16837 0.17898 0.19139 0.20973 Eigenvalues --- 0.21985 0.22295 0.22795 0.22852 0.23705 Eigenvalues --- 0.23903 0.24184 0.24596 0.24855 0.24966 Eigenvalues --- 0.25105 0.25959 0.27060 0.27697 0.28052 Eigenvalues --- 0.29791 0.30046 0.30340 0.31200 0.32179 Eigenvalues --- 0.33240 0.33861 0.34404 0.34568 0.34947 Eigenvalues --- 0.35007 0.35222 0.35292 0.35330 0.35428 Eigenvalues --- 0.35467 0.35569 0.35636 0.35712 0.35950 Eigenvalues --- 0.36160 0.36517 0.37391 0.40039 0.41698 Eigenvalues --- 0.42445 0.43050 0.45745 0.45863 0.46515 Eigenvalues --- 0.46634 0.47959 0.47991 0.49182 0.49949 Eigenvalues --- 0.51003 0.51712 0.51955 0.52123 0.53117 Eigenvalues --- 0.54778 0.55230 0.56915 0.58289 0.61269 Eigenvalues --- 0.64569 0.68172 1.29878 Eigenvalue 1 is 2.53D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50442 0.49600 0.46429 0.45587 0.07032 D83 D92 D78 D76 D80 1 0.06605 0.06194 -0.06000 -0.05854 -0.05442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.29683653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07974 0.92026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 -0.00000 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0.00000 0.00000 -0.86411 D37 2.91929 -0.00000 -0.00000 0.00000 0.00000 2.91929 D38 1.61521 -0.00000 -0.00000 0.00000 0.00000 1.61521 D39 -0.03993 0.00000 0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56012 -0.00000 0.00000 -0.00001 -0.00001 -2.56013 D41 2.45095 0.00000 0.00000 -0.00001 -0.00001 2.45095 D42 -0.06924 0.00000 0.00000 -0.00001 -0.00001 -0.06925 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 -0.00000 0.00000 -0.00000 -0.00000 2.66947 D45 -2.39735 -0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 0.00000 -0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28660 -0.00000 0.00000 -0.00001 -0.00000 0.28659 D49 -0.28106 -0.00000 -0.00000 -0.00000 -0.00000 -0.28106 D50 2.87561 0.00000 0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 -0.00000 0.00000 -0.00000 -0.00000 2.29942 D52 -0.82709 0.00000 0.00000 -0.00001 -0.00001 -0.82710 D53 0.06213 0.00000 -0.00000 0.00001 0.00001 0.06213 D54 3.06653 0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 0.00001 0.00001 -2.48426 D56 0.52013 -0.00000 0.00000 -0.00000 -0.00000 0.52013 D57 1.22941 -0.00000 -0.00000 0.00001 0.00001 1.22942 D58 -2.04938 -0.00000 -0.00000 -0.00000 -0.00000 -2.04938 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00001 0.00001 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 0.00000 -2.83375 D68 0.50800 0.00000 -0.00000 0.00001 0.00001 0.50801 D69 0.50609 0.00000 0.00000 -0.00001 -0.00000 0.50608 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.01179 D91 0.00484 -0.00000 -0.00000 0.00000 -0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00000 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000025 0.000004 NO Predicted change in Energy=-2.623987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646947 5.300930 7.296891 2 9 0 -1.111837 7.920852 3.842861 3 9 0 3.888535 9.620322 3.883644 4 8 0 3.115310 5.624534 4.903767 5 1 0 3.257237 5.387638 3.965629 6 7 0 5.256029 7.457461 0.950123 7 7 0 4.349301 6.053463 2.457855 8 7 0 4.951162 7.088704 3.082003 9 7 0 2.054271 7.542676 8.479333 10 7 0 -0.391030 9.413510 15.446502 11 6 0 4.555377 6.320542 1.180822 12 6 0 5.483281 7.914971 2.169704 13 6 0 4.939548 7.173742 4.534412 14 6 0 3.539846 6.927042 5.063279 15 6 0 2.419479 8.005365 4.927427 16 6 0 1.063625 7.509112 4.595357 17 6 0 0.117125 8.359797 4.155072 18 6 0 0.345502 9.791139 4.256619 19 6 0 1.633104 10.179854 4.202748 20 6 0 2.658684 9.344417 4.365314 21 6 0 3.075541 7.577842 6.296614 22 6 0 2.296288 6.917809 7.364838 23 6 0 1.009158 5.522546 8.872342 24 6 0 1.323812 6.765000 9.351223 25 6 0 0.953320 7.318346 10.667596 26 6 0 0.295825 6.536077 11.626627 27 6 0 -0.053151 7.070058 12.856689 28 6 0 0.257727 8.404743 13.144186 29 6 0 0.917577 9.195920 12.197675 30 6 0 1.260884 8.651210 10.969344 31 6 0 -0.101666 8.963473 14.419481 32 1 0 4.187233 5.673350 0.398022 33 1 0 6.011105 8.818766 2.437580 34 1 0 0.834596 6.458305 4.722738 35 1 0 -0.486012 10.427055 4.555313 36 1 0 3.702732 8.371902 6.689569 37 1 0 0.445225 4.733797 9.348276 38 1 0 0.056477 5.499041 11.418386 39 1 0 -0.561490 6.461212 13.595673 40 1 0 1.156047 10.228404 12.427139 41 1 0 1.771385 9.254531 10.228340 42 1 0 5.326026 8.148707 4.820259 43 1 0 5.584866 6.391837 4.943726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826279 4.926192 4.195813 0.000000 5 H 3.701062 5.051836 4.280289 0.977940 0.000000 6 N 7.612986 7.009449 3.892756 4.855264 4.168046 7 N 5.593325 5.935436 3.868806 2.772940 1.977197 8 N 5.646172 6.166955 2.860226 2.972031 2.558086 9 N 2.567004 5.627088 5.366702 4.194013 5.144399 10 N 9.353226 11.721437 12.331145 11.738826 12.701494 11 C 6.848713 6.462565 4.317230 4.051979 3.211017 12 C 6.916554 6.804048 2.896382 4.281178 3.816809 13 C 4.688277 6.136422 2.741146 2.421634 2.518701 14 C 3.349079 4.910726 2.960892 1.379203 1.911666 15 C 3.677653 3.695080 2.419854 2.480543 2.911939 16 C 3.537601 2.338464 3.597757 2.802885 3.115949 17 C 4.644142 1.341826 3.985740 4.126902 4.327807 18 C 5.576648 2.406867 3.566703 5.044922 5.287126 19 C 5.777354 3.573137 2.345606 4.841415 5.065508 20 C 5.095836 4.064028 1.349319 3.786286 4.021705 21 C 2.868059 4.865459 3.264216 2.399379 3.203670 22 C 1.743720 5.002572 4.685887 2.898315 3.849606 23 C 1.714040 5.962060 7.068924 4.493981 5.398878 24 C 2.543265 6.132734 6.680201 4.928488 5.885565 25 C 3.989078 7.155759 7.741872 6.384742 7.345205 26 C 4.700822 8.030325 9.076008 7.346921 8.293356 27 C 6.077129 9.115578 10.127007 8.682031 9.635360 28 C 6.764203 9.414058 10.020880 9.154225 10.116614 29 C 6.302429 8.691791 8.839107 8.413437 9.367156 30 C 4.986014 7.546521 7.619112 7.027865 7.980498 31 C 8.197753 10.675785 11.285256 10.585191 11.547807 32 H 7.361124 6.708079 5.274217 4.631753 3.697884 33 H 7.418487 7.315557 2.690520 4.966973 4.657399 34 H 2.936954 2.588788 4.475374 2.435078 2.754765 35 H 6.192167 2.679608 4.498735 6.012915 6.305185 36 H 3.745125 5.611352 3.076734 3.328991 4.064991 37 H 2.444168 6.549149 8.099180 5.260839 6.108012 38 H 4.422167 8.038576 9.404359 7.198088 8.111773 39 H 6.774814 9.876780 11.140297 9.474604 10.415037 40 H 7.130248 9.173763 8.990415 9.035235 9.972220 41 H 4.923397 7.132041 6.698604 6.582864 7.508806 42 H 5.270594 6.515620 2.260372 3.356440 3.554404 43 H 4.715365 6.956696 3.797950 2.586321 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613857 6.142413 0.000000 10 N 15.679937 14.229041 13.668379 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412431 12 C 1.322247 2.198671 1.340954 7.190837 14.595429 13 C 3.609401 2.432181 1.454942 4.901361 12.349306 14 C 4.488282 2.864714 2.437909 3.775628 11.377419 15 C 4.915807 3.692278 3.264242 3.600484 10.978742 16 C 5.555776 4.181326 4.192843 4.008463 11.112611 17 C 6.123253 5.109895 5.112247 4.808269 11.351869 18 C 6.363352 5.765083 5.467631 5.080038 11.220453 19 C 5.578223 5.239225 4.671272 5.041950 11.450171 20 C 4.687252 4.162567 3.462742 4.531747 11.493401 21 C 5.775291 4.322299 3.753789 2.410081 9.955262 22 C 7.085185 5.388917 5.041848 1.300435 8.874881 23 C 9.194637 7.251487 7.177762 2.308169 7.766577 24 C 9.301629 7.561639 7.250212 1.377876 6.863507 25 C 10.628355 8.973988 8.577686 2.459861 5.388407 26 C 11.808484 10.036431 9.746187 3.743105 4.831443 27 C 13.042384 11.338024 10.981256 4.881172 3.508997 28 C 13.212703 11.681915 11.180689 5.072631 2.595989 29 C 12.179976 10.794251 10.188505 4.225087 3.509228 30 C 10.852235 9.419769 8.847018 2.838744 4.832688 31 C 14.573831 13.090445 12.553256 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564549 16.168057 33 H 2.153095 3.226284 2.128819 7.334011 14.511138 34 H 5.897457 4.200802 4.476107 4.095787 11.190823 35 H 7.401818 6.848933 6.548136 5.492778 10.938661 36 H 6.015827 4.868327 4.027370 2.570660 9.722537 37 H 10.054409 8.028775 8.069401 3.351700 7.732231 38 H 11.851383 9.951223 9.796951 4.099471 5.634630 39 H 13.955141 12.179208 11.887823 5.847111 3.488652 40 H 12.498395 11.270032 10.563720 4.858510 3.489134 41 H 10.072612 8.790502 8.116152 2.463635 5.650711 42 H 3.932006 3.305298 2.070184 4.945753 12.132663 43 H 4.146390 2.796546 2.086436 5.127382 12.455928 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537106 0.000000 14 C 4.058647 3.622943 1.516485 0.000000 15 C 4.630090 4.123117 2.682686 1.560916 0.000000 16 C 5.026338 5.057853 3.890883 2.586393 1.481513 17 C 5.718636 5.738919 4.980601 3.820032 2.454178 18 C 6.263276 5.854230 5.294639 4.365500 2.817864 19 C 5.706663 4.907833 4.480991 3.867423 2.423211 20 C 4.783540 3.852580 3.153214 2.665952 1.471819 21 C 5.471933 4.789808 2.596763 1.469775 1.577297 22 C 6.610769 6.175813 3.881190 2.616046 2.671876 23 C 8.507170 8.406356 6.082109 4.783926 4.869881 24 C 8.797500 8.378415 6.036745 4.829444 4.723236 25 C 10.196534 9.648351 7.316207 6.184789 5.964156 26 C 11.282955 10.874026 8.501194 7.331716 7.179693 27 C 12.574823 12.065555 9.705570 8.582967 8.358343 28 C 12.881605 12.164931 9.877399 8.846297 8.505750 29 C 11.952926 11.092641 8.887691 7.932447 7.518619 30 C 10.587769 9.787970 7.558031 6.561100 6.185807 31 C 14.280589 13.503630 11.239732 10.244324 9.867787 32 H 1.080353 3.137429 4.463953 4.873959 5.392472 33 H 3.152730 1.080371 2.872462 4.071859 4.445305 34 H 5.138906 5.500013 4.171085 2.766598 2.224219 35 H 7.325724 6.901751 6.326230 5.358699 3.800649 36 H 5.939813 4.879377 2.758624 2.181507 2.210482 37 H 9.280001 9.329190 7.023216 5.722605 5.843350 38 H 11.212613 10.992045 8.604540 7.386504 7.348332 39 H 13.428725 13.007900 10.624292 9.478381 9.295648 40 H 12.381700 11.370660 9.270436 8.414745 7.923626 41 H 9.910423 8.972971 6.840158 5.934857 5.484535 42 H 4.145068 2.665484 1.087028 2.177605 2.912052 43 H 3.901843 3.166300 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369193 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332740 0.000000 21 C 2.635680 3.734954 4.063666 3.638044 2.650373 22 C 3.088547 4.138922 4.660753 4.591248 3.875164 23 C 4.716144 5.576589 6.321885 6.624570 6.135220 24 C 4.820754 5.567716 6.005797 6.185765 5.770144 25 C 6.076237 6.648068 6.898172 7.102436 6.836080 26 C 7.139683 7.692985 8.056979 8.377315 8.136125 27 C 8.348028 8.798327 9.029087 9.349063 9.199467 28 C 8.633314 8.990325 8.995479 9.219110 9.149654 29 C 7.788575 8.125471 7.983854 8.086963 8.024922 30 C 6.478504 6.915736 6.870083 6.947094 6.785837 31 C 9.999324 10.284473 10.206309 10.434109 10.433164 32 H 5.544778 6.156151 6.826702 6.427137 5.617170 33 H 5.554166 6.156251 6.029385 4.912766 3.902717 34 H 1.082994 2.110137 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477790 4.390945 4.382291 3.706256 2.727267 37 H 5.538505 6.342310 7.177160 7.585977 7.140527 38 H 7.183903 7.806621 8.354433 8.744210 8.444183 39 H 9.205693 9.653502 9.956354 10.337872 10.192248 40 H 8.290954 8.543896 8.222262 8.238359 8.248174 41 H 5.939522 6.357807 6.162998 6.097795 5.930468 42 H 4.315985 5.255443 5.274552 4.259642 2.958278 43 H 4.670255 5.864386 6.283176 5.523996 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475227 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401422 27 C 7.285680 5.975239 4.404352 3.778542 2.422139 28 C 7.450709 6.306153 5.207721 4.267536 2.792419 29 C 6.488259 5.517875 4.955795 3.765194 2.422334 30 C 5.126354 4.131489 3.774828 2.485974 1.400776 31 C 8.831510 7.726766 6.621530 5.705481 4.230375 32 H 6.297328 7.325358 9.051906 9.463122 10.891665 33 H 5.004955 6.456885 8.791513 8.601577 9.775767 34 H 2.958427 3.054240 4.257385 4.664362 6.007920 35 H 4.882090 5.286722 6.702722 6.299751 7.006836 36 H 1.085501 2.132711 4.487612 3.914817 4.949136 37 H 4.931511 3.482869 1.080120 2.213077 2.945956 38 H 6.298310 4.843647 2.718547 2.735316 2.162842 39 H 8.231107 6.870130 5.065362 4.654247 3.406312 40 H 6.949336 6.155249 5.899429 4.635146 3.406689 41 H 4.468845 3.733020 4.043196 2.677204 2.147321 42 H 2.751399 4.143586 6.476994 6.201773 7.348565 43 H 3.087657 4.117423 6.093176 6.141812 7.421073 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915071 13.234426 13.614926 12.740917 11.365915 33 H 11.059551 12.181585 12.161586 11.015704 9.766457 34 H 6.925316 8.205090 8.662689 7.960911 6.634052 35 H 8.108912 8.964912 8.855034 7.867112 6.880775 36 H 6.273102 7.337222 7.316503 6.226984 4.935292 37 H 2.908851 4.244462 5.283931 5.315329 4.317324 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615692 9.730531 9.748895 8.657791 7.388446 43 H 8.523844 9.739723 9.983874 9.070074 7.753042 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451872 4.168926 0.000000 34 H 10.058791 5.528065 6.131066 0.000000 35 H 9.979559 7.856208 7.020251 4.186050 0.000000 36 H 8.635678 6.862980 4.858774 3.969444 5.130720 37 H 6.626188 9.746406 9.768506 4.951883 7.500192 38 H 4.586270 11.770385 11.275329 6.808624 8.466486 39 H 2.674212 14.048099 13.162831 8.982096 9.872271 40 H 2.674195 13.215002 11.195980 8.583402 8.043723 41 H 4.599858 10.737613 8.880375 6.245648 6.217225 42 H 11.057520 5.194268 2.568165 4.799992 6.248268 43 H 11.346360 4.809681 3.514602 4.755872 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626478 2.240999 0.000000 39 H 8.338381 4.694445 2.459316 0.000000 40 H 6.546137 6.338405 4.959185 4.301993 0.000000 41 H 4.126989 4.792729 4.296606 4.958213 2.482295 42 H 2.485804 7.482431 8.850094 10.701326 8.920678 43 H 3.242075 6.968864 8.560455 10.613138 9.504481 41 42 43 41 H 0.000000 42 H 6.565490 0.000000 43 H 7.117921 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047916996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000002 -0.000006 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1736. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1768 1306. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000008 -0.000001129 2 9 0.000000482 0.000001532 0.000000024 3 9 0.000001012 0.000001604 0.000000823 4 8 0.000000050 0.000001364 -0.000000746 5 1 0.000000083 0.000001142 -0.000001304 6 7 0.000000187 0.000002676 0.000000203 7 7 0.000000070 0.000001650 -0.000000248 8 7 -0.000000069 0.000001408 0.000000068 9 7 0.000000286 -0.000000809 -0.000000208 10 7 -0.000000365 -0.000003654 0.000000413 11 6 0.000000452 0.000002506 -0.000000195 12 6 0.000000514 0.000002201 0.000000427 13 6 0.000000023 0.000000907 0.000000219 14 6 0.000000308 0.000000917 0.000000065 15 6 -0.000000252 0.000000531 0.000000529 16 6 0.000000066 0.000000921 -0.000000065 17 6 0.000000202 0.000002147 -0.000000197 18 6 0.000000627 0.000000838 0.000001547 19 6 -0.000000934 0.000001402 0.000001142 20 6 -0.000000095 0.000000778 0.000000223 21 6 0.000000439 -0.000000035 -0.000000153 22 6 -0.000000153 -0.000000221 -0.000000334 23 6 -0.000000028 -0.000001137 -0.000000989 24 6 -0.000000604 -0.000000854 -0.000000799 25 6 -0.000000461 -0.000001649 -0.000000096 26 6 -0.000000397 -0.000001986 -0.000000206 27 6 -0.000000189 -0.000002476 -0.000000456 28 6 -0.000000369 -0.000002485 0.000000201 29 6 -0.000000487 -0.000002512 0.000000750 30 6 -0.000000268 -0.000001376 0.000000445 31 6 -0.000000632 -0.000003494 0.000000553 32 1 0.000000496 0.000002747 -0.000000708 33 1 0.000000432 0.000001931 0.000000719 34 1 0.000000109 0.000000755 -0.000000394 35 1 0.000000460 0.000001018 0.000000816 36 1 0.000000131 0.000000010 0.000000388 37 1 -0.000000260 -0.000001027 -0.000001328 38 1 -0.000000349 -0.000002018 -0.000001111 39 1 -0.000000445 -0.000002871 -0.000000704 40 1 -0.000000275 -0.000002379 0.000001080 41 1 -0.000000175 -0.000001468 0.000000684 42 1 0.000000149 0.000000702 0.000000424 43 1 0.000000155 0.000000754 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000831 RMS 0.000000188 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 32 68 88 DE= 1.46D-10 DEPred=-2.62D-12 R=-5.58D+01 Trust test=-5.58D+01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00046 0.00260 0.00336 0.00561 Eigenvalues --- 0.01057 0.01273 0.01378 0.01574 0.01651 Eigenvalues --- 0.01773 0.01811 0.01849 0.01990 0.02019 Eigenvalues --- 0.02090 0.02099 0.02137 0.02149 0.02171 Eigenvalues --- 0.02186 0.02205 0.02218 0.02252 0.02305 Eigenvalues --- 0.02382 0.02458 0.02485 0.02540 0.02642 Eigenvalues --- 0.03005 0.03255 0.04184 0.05229 0.05650 Eigenvalues --- 0.05759 0.05983 0.06728 0.06800 0.07426 Eigenvalues --- 0.07746 0.08450 0.09156 0.09936 0.12075 Eigenvalues --- 0.12706 0.12898 0.15535 0.15800 0.15934 Eigenvalues --- 0.15998 0.16004 0.16013 0.16031 0.16157 Eigenvalues --- 0.16387 0.16738 0.17952 0.18894 0.20931 Eigenvalues --- 0.21969 0.22167 0.22795 0.22911 0.23477 Eigenvalues --- 0.23930 0.24240 0.24558 0.24819 0.24876 Eigenvalues --- 0.25083 0.26014 0.27213 0.27577 0.28096 Eigenvalues --- 0.29726 0.30199 0.30237 0.31414 0.32147 Eigenvalues --- 0.33203 0.34054 0.34416 0.34700 0.34948 Eigenvalues --- 0.35033 0.35235 0.35290 0.35355 0.35424 Eigenvalues --- 0.35461 0.35565 0.35632 0.35714 0.35949 Eigenvalues --- 0.36158 0.36643 0.37748 0.40053 0.41877 Eigenvalues --- 0.42463 0.43732 0.45622 0.45850 0.46461 Eigenvalues --- 0.46753 0.47670 0.47952 0.49110 0.50605 Eigenvalues --- 0.50943 0.51406 0.51883 0.51994 0.53470 Eigenvalues --- 0.54900 0.55274 0.56732 0.58166 0.61202 Eigenvalues --- 0.64493 0.68313 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.02262153D-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: 0.67278 0.32722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00001 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00001 -0.00001 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 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-0.00000 -0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00001 -0.00001 -2.48427 D56 0.52013 0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 -0.00001 -0.00001 1.22940 D58 -2.04938 0.00000 0.00000 -0.00000 -0.00000 -2.04938 D59 -0.20650 0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00001 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00001 -0.00002 2.91639 D67 -2.83375 0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00001 -0.00001 0.50800 D69 0.50608 0.00000 0.00000 0.00001 0.00001 0.50610 D70 -2.43534 0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65604 0.00000 0.00000 0.00001 0.00001 2.65605 D73 2.74673 0.00000 0.00000 0.00001 0.00001 2.74674 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00000 -0.25209 D75 -0.11273 0.00000 0.00001 0.00001 0.00002 -0.11271 D76 3.01562 0.00000 0.00001 0.00001 0.00002 3.01565 D77 1.20684 0.00000 0.00001 0.00001 0.00002 1.20686 D78 -1.94800 0.00000 0.00001 0.00001 0.00002 -1.94797 D79 -2.73003 0.00000 0.00001 0.00001 0.00002 -2.73001 D80 0.39832 0.00000 0.00001 0.00001 0.00002 0.39835 D81 0.00815 -0.00000 -0.00000 -0.00001 -0.00001 0.00815 D82 -3.13940 -0.00000 0.00000 0.00001 0.00001 -3.13938 D83 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D84 0.00316 0.00000 0.00000 0.00001 0.00001 0.00318 D85 -3.06012 0.00000 0.00001 0.00003 0.00003 -3.06009 D86 0.08279 0.00000 0.00001 0.00002 0.00002 0.08282 D87 0.08767 0.00000 0.00001 0.00001 0.00002 0.08769 D88 -3.05259 0.00000 0.00000 -0.00000 0.00000 -3.05259 D89 -3.13544 -0.00000 -0.00000 -0.00001 -0.00001 -3.13545 D90 0.01179 -0.00000 -0.00000 -0.00001 -0.00001 0.01178 D91 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00395 0.00000 0.00000 0.00001 0.00001 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00001 0.00001 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00001 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.864236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300928 7.296888 2 9 0 -1.111850 7.920882 3.842902 3 9 0 3.888535 9.620321 3.883635 4 8 0 3.115295 5.624541 4.903750 5 1 0 3.257225 5.387646 3.965611 6 7 0 5.256042 7.457440 0.950123 7 7 0 4.349335 6.053432 2.457859 8 7 0 4.951164 7.088695 3.082003 9 7 0 2.054262 7.542681 8.479322 10 7 0 -0.390992 9.413493 15.446514 11 6 0 4.555420 6.320505 1.180825 12 6 0 5.483272 7.914968 2.169701 13 6 0 4.939542 7.173740 4.534410 14 6 0 3.539839 6.927043 5.063271 15 6 0 2.419475 8.005374 4.927433 16 6 0 1.063615 7.509128 4.595378 17 6 0 0.117119 8.359819 4.155098 18 6 0 0.345503 9.791158 4.256645 19 6 0 1.633106 10.179867 4.202754 20 6 0 2.658683 9.344422 4.365310 21 6 0 3.075547 7.577840 6.296611 22 6 0 2.296291 6.917810 7.364833 23 6 0 1.009154 5.522548 8.872333 24 6 0 1.323796 6.765007 9.351209 25 6 0 0.953300 7.318354 10.667582 26 6 0 0.295833 6.536072 11.626623 27 6 0 -0.053132 7.070047 12.856691 28 6 0 0.257727 8.404737 13.144183 29 6 0 0.917547 9.195926 12.197662 30 6 0 1.260844 8.651225 10.969325 31 6 0 -0.101647 8.963458 14.419486 32 1 0 4.187307 5.673292 0.398027 33 1 0 6.011074 8.818777 2.437572 34 1 0 0.834578 6.458324 4.722773 35 1 0 -0.486004 10.427080 4.555340 36 1 0 3.702749 8.371891 6.689564 37 1 0 0.445221 4.733799 9.348267 38 1 0 0.056503 5.499031 11.418386 39 1 0 -0.561447 6.461190 13.595683 40 1 0 1.156007 10.228414 12.427124 41 1 0 1.771326 9.254554 10.228315 42 1 0 5.326019 8.148706 4.820254 43 1 0 5.584859 6.391838 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944083 5.281440 0.000000 4 O 2.826278 4.926189 4.195807 0.000000 5 H 3.701066 5.051847 4.280281 0.977941 0.000000 6 N 7.612980 7.009494 3.892765 4.855254 4.168031 7 N 5.593327 5.935508 3.868833 2.772938 1.977193 8 N 5.646162 6.166980 2.860231 2.972024 2.558077 9 N 2.567003 5.627050 5.366702 4.194016 5.144403 10 N 9.353226 11.721405 12.331152 11.738828 12.701499 11 C 6.848716 6.462647 4.317256 4.051974 3.211007 12 C 6.916542 6.804063 2.896374 4.281167 3.816795 13 C 4.688264 6.136428 2.741146 2.421634 2.518701 14 C 3.349074 4.910726 2.960891 1.379202 1.911667 15 C 3.677653 3.695078 2.419857 2.480542 2.911945 16 C 3.537597 2.338463 3.597761 2.802883 3.115962 17 C 4.644144 1.341826 3.985742 4.126898 4.327816 18 C 5.576650 2.406864 3.566706 5.044917 5.287130 19 C 5.777362 3.573135 2.345610 4.841413 5.065509 20 C 5.095839 4.064025 1.349321 3.786281 4.021702 21 C 2.868057 4.865455 3.264220 2.399379 3.203672 22 C 1.743719 5.002556 4.685888 2.898317 3.849611 23 C 1.714040 5.962033 7.068924 4.493983 5.398883 24 C 2.543265 6.132688 6.680200 4.928491 5.885570 25 C 3.989079 7.155707 7.741873 6.384747 7.345211 26 C 4.700822 8.030291 9.076010 7.346923 8.293361 27 C 6.077129 9.115546 10.127012 8.682032 9.635364 28 C 6.764203 9.414015 10.020886 9.154229 10.116620 29 C 6.302431 8.691732 8.839114 8.413444 9.367164 30 C 4.986017 7.546455 7.619115 7.027873 7.980507 31 C 8.197752 10.675748 11.285264 10.585193 11.547812 32 H 7.361135 6.708196 5.274254 4.631752 3.697877 33 H 7.418471 7.315546 2.690491 4.966962 4.657385 34 H 2.936937 2.588790 4.475380 2.435080 2.754789 35 H 6.192176 2.679605 4.498737 6.012913 6.305191 36 H 3.745121 5.611351 3.076740 3.328989 4.064988 37 H 2.444169 6.549122 8.099180 5.260841 6.108017 38 H 4.422164 8.038555 9.404359 7.198086 8.111774 39 H 6.774812 9.876759 11.140302 9.474603 10.415039 40 H 7.130251 9.173699 8.990423 9.035243 9.972229 41 H 4.923402 7.131962 6.698606 6.582875 7.508817 42 H 5.270583 6.515619 2.260369 3.356439 3.554402 43 H 4.715348 6.956703 3.797950 2.586328 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613868 6.142410 0.000000 10 N 15.679939 14.229050 13.668374 7.617149 0.000000 11 C 1.355256 1.320838 2.088350 7.811374 15.412444 12 C 1.322247 2.198673 1.340954 7.190829 14.595421 13 C 3.609401 2.432180 1.454941 4.901356 12.349296 14 C 4.488281 2.864726 2.437908 3.775626 11.377416 15 C 4.915826 3.692321 3.264255 3.600470 10.978734 16 C 5.555808 4.181387 4.192863 4.008433 11.112590 17 C 6.123291 5.109961 5.112268 4.808239 11.351849 18 C 6.363389 5.765145 5.467650 5.080011 11.220438 19 C 5.578251 5.239277 4.671288 5.041940 11.450172 20 C 4.687268 4.162606 3.462751 4.531743 11.493405 21 C 5.775292 4.322311 3.753786 2.410081 9.955262 22 C 7.085184 5.388927 5.041844 1.300434 8.874880 23 C 9.194633 7.251491 7.177756 2.308170 7.766577 24 C 9.301628 7.561647 7.250208 1.377877 6.863506 25 C 10.628357 8.973998 8.577685 2.459863 5.388406 26 C 11.808482 10.036437 9.746181 3.743105 4.831443 27 C 13.042384 11.338030 10.981250 4.881173 3.508999 28 C 13.212707 11.681926 11.180688 5.072632 2.595988 29 C 12.179984 10.794267 10.188510 4.225091 3.509223 30 C 10.852242 9.419785 8.847023 2.838749 4.832684 31 C 14.573835 13.090455 12.553253 6.477044 1.158032 32 H 2.151787 2.100872 3.128988 8.564568 16.168082 33 H 2.153095 3.226285 2.128822 7.333997 14.511123 34 H 5.897497 4.200868 4.476134 4.095744 11.190785 35 H 7.401854 6.848994 6.548154 5.492754 10.938650 36 H 6.015823 4.868331 4.027360 2.570668 9.722542 37 H 10.054405 8.028777 8.069395 3.351701 7.732232 38 H 11.851376 9.951222 9.796939 4.099468 5.634632 39 H 13.955138 12.179211 11.887813 5.847110 3.488656 40 H 12.498406 11.270052 10.563728 4.858514 3.489128 41 H 10.072622 8.790523 8.116162 2.463643 5.650706 42 H 3.932005 3.305298 2.070183 4.945750 12.132654 43 H 4.146387 2.796532 2.086434 5.127375 12.455909 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058655 3.622937 1.516484 0.000000 15 C 4.630131 4.123119 2.682689 1.560918 0.000000 16 C 5.026400 5.057863 3.890888 2.586394 1.481511 17 C 5.718708 5.738928 4.980605 3.820032 2.454176 18 C 6.263345 5.854237 5.294641 4.365499 2.817861 19 C 5.706719 4.907835 4.480995 3.867426 2.423212 20 C 4.783579 3.852575 3.153216 2.665953 1.471819 21 C 5.471945 4.789799 2.596753 1.469772 1.577296 22 C 6.610778 6.175804 3.881182 2.616043 2.671870 23 C 8.507175 8.406347 6.082102 4.783923 4.869873 24 C 8.797508 8.378407 6.036741 4.829442 4.723221 25 C 10.196545 9.648346 7.316205 6.184789 5.964141 26 C 11.282962 10.874017 8.501185 7.331713 7.179683 27 C 12.574832 12.065546 9.705561 8.582964 8.358334 28 C 12.881619 12.164926 9.877395 8.846297 8.505741 29 C 11.952944 11.092641 8.887695 7.932451 7.518606 30 C 10.587786 9.787969 7.558036 6.561104 6.185791 31 C 14.280603 13.503624 11.239725 10.244323 9.867779 32 H 1.080353 3.137429 4.463951 4.873972 5.392527 33 H 3.152730 1.080371 2.872465 4.071849 4.445291 34 H 5.138974 5.500031 4.171095 2.766600 2.224218 35 H 7.325794 6.901755 6.326231 5.358700 3.800647 36 H 5.939817 4.879364 2.758606 2.181502 2.210483 37 H 9.280004 9.329180 7.023209 5.722602 5.843343 38 H 11.212614 10.992030 8.604525 7.386496 7.348324 39 H 13.428731 13.007888 10.624278 9.478376 9.295642 40 H 12.381721 11.370663 9.270443 8.414751 7.923612 41 H 9.910444 8.972975 6.840171 5.934865 5.484515 42 H 4.145068 2.665481 1.087028 2.177603 2.912050 43 H 3.901831 3.166304 1.093320 2.117272 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416213 1.452997 0.000000 19 C 2.758863 2.369190 1.346076 0.000000 20 C 2.442433 2.733712 2.358428 1.332742 0.000000 21 C 2.635675 3.734952 4.063665 3.638051 2.650379 22 C 3.088531 4.138910 4.660743 4.591249 3.875165 23 C 4.716123 5.576571 6.321870 6.624569 6.135220 24 C 4.820720 5.567681 6.005766 6.185752 5.770138 25 C 6.076202 6.648030 6.898137 7.102422 6.836075 26 C 7.139659 7.692963 8.056961 8.377313 8.136126 27 C 8.348006 8.798308 9.029072 9.349064 9.199471 28 C 8.633287 8.990297 8.995454 9.219105 9.149656 29 C 7.788540 8.125430 7.983814 8.086948 8.024920 30 C 6.478463 6.915686 6.870034 6.947072 6.785830 31 C 9.999301 10.284450 10.206291 10.434109 10.433169 32 H 5.544862 6.156252 6.826800 6.427216 5.617225 33 H 5.554156 6.156236 6.029365 4.912742 3.902691 34 H 1.082994 2.110139 3.400625 3.841608 3.432885 35 H 3.304144 2.190323 1.088586 2.162419 3.331263 36 H 3.477787 4.390946 4.382296 3.706268 2.727278 37 H 5.538485 6.342293 7.177147 7.585976 7.140526 38 H 7.183885 7.806609 8.354424 8.744212 8.444184 39 H 9.205677 9.653491 9.956348 10.337879 10.192254 40 H 8.290917 8.543849 8.222216 8.238340 8.248171 41 H 5.939474 6.357745 6.162934 6.097762 5.930456 42 H 4.315984 5.255440 5.274547 4.259640 2.958275 43 H 4.670261 5.864391 6.283177 5.523999 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865867 3.587787 2.539874 1.475229 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401423 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450712 6.306154 5.207721 4.267536 2.792418 29 C 6.488264 5.517879 4.955796 3.765196 2.422334 30 C 5.126359 4.131494 3.774830 2.485977 1.400777 31 C 8.831512 7.726766 6.621529 5.705480 4.230374 32 H 6.297348 7.325377 9.051919 9.463139 10.891684 33 H 5.004940 6.456871 8.791500 8.601564 9.775756 34 H 2.958415 3.054212 4.257347 4.664312 6.007870 35 H 4.882093 5.286718 6.702713 6.299723 7.006802 36 H 1.085501 2.132713 4.487615 3.914824 4.949146 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298305 4.843643 2.718544 2.735315 2.162842 39 H 8.231105 6.870128 5.065360 4.654246 3.406312 40 H 6.949343 6.155253 5.899431 4.635148 3.406689 41 H 4.468854 3.733027 4.043200 2.677208 2.147322 42 H 2.751389 4.143578 6.476988 6.201771 7.348565 43 H 3.087643 4.117411 6.093165 6.141806 7.421069 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455463 3.722564 32 H 11.915088 13.234445 13.614950 12.740944 11.365940 33 H 11.059537 12.181571 12.161576 11.015698 9.766451 34 H 6.925275 8.205050 8.662645 7.960862 6.633998 35 H 8.108900 8.964902 8.855011 7.867069 6.880722 36 H 6.273106 7.337227 7.316513 6.227001 4.935310 37 H 2.908851 4.244461 5.283930 5.315330 4.317325 38 H 1.084479 2.132799 3.385556 3.875010 3.404176 39 H 2.148891 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394479 3.874155 3.393443 2.147255 1.083371 42 H 8.615685 9.730523 9.748893 8.657797 7.388454 43 H 8.523829 9.739705 9.983863 9.070074 7.753047 31 32 33 34 35 31 C 0.000000 32 H 15.027362 0.000000 33 H 13.451860 4.168926 0.000000 34 H 10.058750 5.528154 6.131067 0.000000 35 H 9.979544 7.856308 7.020227 4.186048 0.000000 36 H 8.635687 6.862992 4.858755 3.969434 5.130727 37 H 6.626186 9.746417 9.768493 4.951846 7.500185 38 H 4.586269 11.770395 11.275311 6.808588 8.466485 39 H 2.674212 14.048116 13.162814 8.982061 9.872273 40 H 2.674194 13.215032 11.195977 8.583351 8.043671 41 H 4.599856 10.737642 8.880373 6.245590 6.217154 42 H 11.057515 5.194268 2.568164 4.799993 6.248262 43 H 11.346345 4.809664 3.514615 4.755882 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626476 2.240999 0.000000 39 H 8.338383 4.694444 2.459316 0.000000 40 H 6.546157 6.338405 4.959185 4.301994 0.000000 41 H 4.127015 4.792731 4.296607 4.958213 2.482294 42 H 2.485787 7.482425 8.850080 10.701314 8.920687 43 H 3.242049 6.968854 8.560432 10.613114 9.504485 41 42 43 41 H 0.000000 42 H 6.565506 0.000000 43 H 7.117936 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047527848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000032 0.000020 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1155 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000340 -0.000000520 -0.000000870 2 9 0.000000228 0.000001465 -0.000000121 3 9 -0.000000541 0.000001162 0.000001013 4 8 0.000000217 0.000000321 -0.000001508 5 1 0.000000222 0.000001210 -0.000000205 6 7 0.000000669 0.000002602 0.000000548 7 7 0.000000462 0.000001881 -0.000000841 8 7 0.000000650 0.000002100 0.000000074 9 7 -0.000000790 -0.000000581 0.000000300 10 7 -0.000000666 -0.000003717 0.000000765 11 6 -0.000000053 0.000002076 -0.000000527 12 6 0.000000417 0.000001720 0.000000134 13 6 0.000000284 0.000001146 -0.000000572 14 6 -0.000000591 0.000000517 -0.000000440 15 6 0.000001183 0.000001077 -0.000000677 16 6 -0.000000061 0.000001252 -0.000000201 17 6 -0.000000339 -0.000000067 0.000000799 18 6 0.000000525 0.000001908 -0.000000126 19 6 0.000001676 0.000000908 0.000001191 20 6 -0.000000094 0.000001802 0.000001643 21 6 0.000000027 0.000000726 0.000000576 22 6 -0.000000052 -0.000000275 -0.000000028 23 6 -0.000000127 -0.000000319 -0.000001252 24 6 0.000000344 -0.000001202 0.000000092 25 6 0.000000063 -0.000001481 -0.000000380 26 6 -0.000000065 -0.000001907 -0.000001278 27 6 -0.000000641 -0.000002545 -0.000000224 28 6 -0.000000352 -0.000003019 0.000000108 29 6 -0.000000153 -0.000002076 0.000000444 30 6 -0.000000320 -0.000002697 0.000000208 31 6 -0.000000468 -0.000002875 0.000000831 32 1 0.000000136 0.000002892 -0.000000778 33 1 0.000000140 0.000001820 0.000000965 34 1 0.000000113 0.000001140 -0.000000876 35 1 -0.000000134 0.000001190 0.000001383 36 1 -0.000000100 0.000000264 0.000000719 37 1 -0.000000252 -0.000000953 -0.000001409 38 1 -0.000000392 -0.000001847 -0.000000960 39 1 -0.000000523 -0.000002820 -0.000000576 40 1 -0.000000399 -0.000002422 0.000001153 41 1 -0.000000194 -0.000001428 0.000000616 42 1 0.000000248 0.000000979 0.000000547 43 1 0.000000041 0.000000594 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000933 RMS 0.000000232 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 32 68 82 84 88 89 DE= -1.07D-10 DEPred=-7.86D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00080 0.00275 0.00359 0.00669 Eigenvalues --- 0.01069 0.01235 0.01524 0.01575 0.01700 Eigenvalues --- 0.01733 0.01828 0.01918 0.01976 0.01997 Eigenvalues --- 0.02090 0.02120 0.02148 0.02164 0.02185 Eigenvalues --- 0.02205 0.02212 0.02230 0.02259 0.02320 Eigenvalues --- 0.02401 0.02452 0.02504 0.02571 0.02642 Eigenvalues --- 0.03146 0.03256 0.04063 0.05219 0.05660 Eigenvalues --- 0.05813 0.05980 0.06709 0.06747 0.07419 Eigenvalues --- 0.07698 0.08395 0.09159 0.09825 0.12083 Eigenvalues --- 0.13040 0.13841 0.15559 0.15865 0.15943 Eigenvalues --- 0.15988 0.15997 0.16006 0.16037 0.16157 Eigenvalues --- 0.16451 0.16830 0.17922 0.19177 0.20906 Eigenvalues --- 0.21985 0.22207 0.22824 0.22895 0.23496 Eigenvalues --- 0.23924 0.24296 0.24593 0.24793 0.24812 Eigenvalues --- 0.25097 0.26035 0.27490 0.27544 0.28456 Eigenvalues --- 0.29608 0.30146 0.30585 0.31762 0.32282 Eigenvalues --- 0.33243 0.34201 0.34366 0.34667 0.34961 Eigenvalues --- 0.35023 0.35227 0.35290 0.35394 0.35425 Eigenvalues --- 0.35468 0.35618 0.35636 0.35710 0.35956 Eigenvalues --- 0.36166 0.36562 0.37838 0.40076 0.42125 Eigenvalues --- 0.42529 0.44248 0.45745 0.45878 0.46544 Eigenvalues --- 0.46773 0.47518 0.47997 0.49748 0.50088 Eigenvalues --- 0.50566 0.51319 0.51873 0.52037 0.53834 Eigenvalues --- 0.55015 0.55485 0.56776 0.58575 0.61138 Eigenvalues --- 0.64607 0.67759 1.30004 Eigenvalue 1 is 6.07D-05 Eigenvector: D88 D87 D86 D85 D57 1 0.50700 0.49237 0.45176 0.43713 0.08040 D53 D90 D83 D52 D92 1 0.07900 0.07485 0.07156 -0.06918 0.06028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.36731072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.18298. Iteration 1 RMS(Cart)= 0.00080397 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000047 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 0.00000 0.00001 0.00001 3.29517 R2 3.23907 -0.00000 -0.00000 -0.00001 -0.00001 3.23906 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00002 -0.00002 2.54983 R5 1.84804 -0.00000 -0.00000 -0.00002 -0.00002 1.84802 R6 2.60631 0.00000 0.00000 0.00002 0.00002 2.60633 R7 2.56106 0.00000 0.00000 0.00001 0.00001 2.56107 R8 2.49868 -0.00000 -0.00000 -0.00001 -0.00001 2.49868 R9 2.55185 0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00001 0.00001 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00001 -0.00001 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18837 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 0.00002 0.00002 2.86576 R19 2.05418 0.00000 0.00000 0.00001 0.00001 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00007 -0.00007 2.94963 R22 2.77747 0.00000 0.00000 0.00003 0.00003 2.77750 R23 2.79965 0.00000 0.00000 0.00003 0.00003 2.79968 R24 2.78134 -0.00000 -0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 0.00000 0.00000 0.00003 0.00003 2.98069 R26 2.54474 -0.00000 -0.00000 -0.00001 -0.00001 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00006 0.00006 2.74583 R29 2.54372 0.00000 0.00000 -0.00001 -0.00001 2.54370 R30 2.05713 0.00000 0.00000 0.00001 0.00001 2.05714 R31 2.51852 -0.00000 -0.00000 -0.00003 -0.00003 2.51849 R32 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00001 -0.00001 2.58555 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00002 -0.00002 2.78776 R37 2.64831 -0.00000 -0.00000 -0.00001 -0.00001 2.64830 R38 2.64709 -0.00000 -0.00000 -0.00002 -0.00002 2.64707 R39 2.61846 0.00000 0.00000 0.00001 0.00001 2.61847 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00001 0.00001 2.64376 R44 2.71734 0.00000 0.00000 0.00001 0.00001 2.71736 R45 2.62077 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 1.55366 -0.00000 -0.00000 -0.00001 -0.00001 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00001 -0.00001 1.91217 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00001 0.00001 2.27353 A8 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94954 A9 1.99860 -0.00000 -0.00000 -0.00001 -0.00001 1.99859 A10 2.15961 0.00000 0.00000 0.00001 0.00001 2.15962 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00001 0.00001 1.92422 A13 2.21695 0.00000 0.00000 0.00001 0.00002 2.21697 A14 2.14201 -0.00000 -0.00000 -0.00002 -0.00002 2.14199 A15 1.92410 -0.00000 -0.00000 0.00001 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00002 -0.00002 1.87325 A20 1.91043 0.00000 0.00000 0.00001 0.00001 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00001 -0.00001 1.97947 A22 2.00579 0.00000 0.00000 0.00004 0.00004 2.00583 A23 2.00202 0.00000 -0.00000 -0.00003 -0.00003 2.00199 A24 2.11736 -0.00000 -0.00000 -0.00002 -0.00002 2.11734 A25 2.10852 0.00000 0.00000 0.00001 0.00002 2.10853 A26 2.03196 -0.00000 0.00000 0.00003 0.00003 2.03199 A27 2.14730 0.00000 0.00000 0.00004 0.00004 2.14734 A28 1.94753 0.00000 -0.00000 -0.00001 -0.00001 1.94752 A29 2.07651 -0.00000 0.00000 -0.00001 -0.00001 2.07651 A30 2.10660 -0.00000 -0.00000 -0.00006 -0.00006 2.10654 A31 2.10010 0.00000 0.00000 0.00001 0.00002 2.10012 A32 2.08540 0.00000 -0.00000 -0.00001 -0.00001 2.08539 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A34 2.10968 0.00000 0.00000 0.00002 0.00002 2.10970 A35 2.07426 0.00000 0.00000 -0.00001 -0.00001 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 -0.00003 -0.00003 2.01750 A38 2.06528 -0.00000 -0.00000 -0.00002 -0.00002 2.06526 A39 2.18090 0.00000 0.00000 0.00003 0.00003 2.18093 A40 2.15339 -0.00000 0.00000 0.00006 0.00006 2.15345 A41 2.06065 0.00000 -0.00000 0.00001 0.00001 2.06066 A42 2.12901 -0.00000 -0.00000 -0.00001 -0.00001 2.12901 A43 2.08499 0.00000 0.00000 -0.00002 -0.00002 2.08497 A44 2.18385 -0.00000 -0.00000 -0.00001 -0.00001 2.18384 A45 2.03213 0.00000 0.00000 0.00004 0.00004 2.03218 A46 2.12844 0.00000 0.00000 0.00001 0.00001 2.12845 A47 1.93509 -0.00000 -0.00000 0.00001 0.00001 1.93510 A48 1.94950 -0.00000 -0.00000 -0.00001 -0.00001 1.94948 A49 1.99286 -0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00001 0.00001 2.19239 A51 2.09787 -0.00000 -0.00000 -0.00001 -0.00001 2.09786 A52 1.93215 0.00000 0.00000 0.00001 0.00001 1.93215 A53 2.10002 -0.00000 -0.00000 0.00003 0.00003 2.10005 A54 2.25102 -0.00000 -0.00000 -0.00004 -0.00004 2.25098 A55 1.99650 0.00000 -0.00000 0.00001 0.00001 1.99651 A56 2.07839 -0.00000 -0.00000 0.00001 0.00001 2.07840 A57 2.20828 0.00000 0.00000 -0.00002 -0.00002 2.20826 A58 2.11658 0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00001 -0.00001 2.08745 A60 2.07914 0.00000 -0.00000 0.00001 0.00001 2.07915 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 0.00001 0.00001 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00001 0.00001 2.10228 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08731 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00001 0.00001 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00005 -0.00005 3.14163 A77 3.14163 -0.00000 -0.00000 -0.00002 -0.00002 3.14161 D1 0.00861 -0.00000 -0.00000 -0.00001 -0.00001 0.00859 D2 3.13765 -0.00000 -0.00000 -0.00005 -0.00005 3.13760 D3 -0.00906 -0.00000 -0.00000 -0.00005 -0.00005 -0.00910 D4 3.13166 -0.00000 0.00000 -0.00016 -0.00016 3.13151 D5 -0.89806 0.00000 -0.00000 0.00006 0.00006 -0.89800 D6 1.64437 0.00000 -0.00000 0.00006 0.00006 1.64443 D7 2.86392 0.00000 -0.00000 0.00009 0.00009 2.86401 D8 -0.00673 -0.00000 -0.00000 -0.00003 -0.00003 -0.00676 D9 3.13457 -0.00000 -0.00000 -0.00006 -0.00007 3.13451 D10 0.00551 0.00000 0.00000 0.00002 0.00002 0.00553 D11 -3.13135 0.00000 0.00000 0.00003 0.00003 -3.13132 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D13 3.13374 -0.00000 -0.00000 -0.00012 -0.00012 3.13362 D14 0.00507 0.00000 0.00000 0.00002 0.00002 0.00509 D15 -3.13624 0.00000 0.00000 0.00006 0.00006 -3.13618 D16 -0.00283 0.00000 -0.00000 -0.00001 -0.00001 -0.00284 D17 3.13427 -0.00000 -0.00000 -0.00001 -0.00002 3.13425 D18 -3.13700 0.00000 0.00000 0.00011 0.00011 -3.13689 D19 0.00010 0.00000 0.00000 0.00011 0.00011 0.00021 D20 -0.82765 0.00000 0.00001 0.00008 0.00009 -0.82756 D21 -2.98092 0.00000 0.00001 0.00008 0.00008 -2.98084 D22 1.22530 0.00000 0.00001 0.00007 0.00007 1.22537 D23 2.30585 0.00000 0.00000 -0.00006 -0.00005 2.30580 D24 0.15258 0.00000 0.00000 -0.00006 -0.00006 0.15252 D25 -1.92439 -0.00000 0.00000 -0.00007 -0.00007 -1.92446 D26 -0.00557 0.00000 0.00000 0.00007 0.00007 -0.00550 D27 -3.13536 0.00000 0.00000 0.00010 0.00011 -3.13526 D28 -0.00171 -0.00000 -0.00000 -0.00010 -0.00010 -0.00181 D29 -3.13784 0.00000 0.00000 0.00005 0.00005 -3.13779 D30 1.20780 0.00000 0.00000 0.00002 0.00002 1.20782 D31 -1.29199 -0.00000 0.00000 0.00000 0.00000 -1.29198 D32 -2.59607 0.00000 0.00000 -0.00003 -0.00003 -2.59609 D33 -2.96639 0.00000 0.00000 0.00002 0.00003 -2.96636 D34 0.81700 0.00000 0.00000 0.00001 0.00001 0.81701 D35 -0.48707 0.00000 0.00000 -0.00002 -0.00002 -0.48709 D36 -0.86412 0.00000 0.00000 0.00002 0.00002 -0.86410 D37 2.91927 0.00000 0.00000 0.00000 0.00001 2.91928 D38 1.61520 0.00000 0.00000 -0.00003 -0.00002 1.61517 D39 -0.03992 -0.00000 -0.00000 -0.00001 -0.00002 -0.03994 D40 -2.56011 -0.00000 -0.00000 -0.00012 -0.00013 -2.56024 D41 2.45096 -0.00000 -0.00000 -0.00001 -0.00001 2.45095 D42 -0.06923 -0.00000 -0.00000 -0.00012 -0.00012 -0.06935 D43 0.07406 -0.00000 0.00000 -0.00007 -0.00007 0.07399 D44 2.66947 -0.00000 0.00000 -0.00003 -0.00003 2.66943 D45 -2.39735 0.00000 0.00000 -0.00003 -0.00003 -2.39738 D46 0.19806 0.00000 -0.00000 0.00001 0.00001 0.19807 D47 -2.87007 0.00000 -0.00000 -0.00017 -0.00017 -2.87024 D48 0.28661 0.00000 -0.00000 -0.00022 -0.00022 0.28639 D49 -0.28106 0.00000 0.00000 -0.00006 -0.00006 -0.28112 D50 2.87561 0.00000 -0.00000 -0.00010 -0.00010 2.87551 D51 2.29943 -0.00000 -0.00000 -0.00020 -0.00020 2.29923 D52 -0.82708 -0.00000 -0.00000 -0.00025 -0.00025 -0.82733 D53 0.06212 -0.00000 0.00000 0.00031 0.00031 0.06244 D54 3.06653 -0.00000 0.00000 0.00015 0.00015 3.06668 D55 -2.48427 0.00000 0.00000 0.00020 0.00020 -2.48407 D56 0.52014 -0.00000 -0.00000 0.00003 0.00003 0.52017 D57 1.22940 0.00000 0.00000 0.00032 0.00033 1.22973 D58 -2.04938 0.00000 0.00000 0.00016 0.00016 -2.04921 D59 -0.20650 0.00000 0.00000 0.00008 0.00008 -0.20642 D60 -2.55851 0.00000 0.00000 0.00009 0.00009 -2.55842 D61 2.32194 -0.00000 -0.00000 -0.00006 -0.00006 2.32189 D62 -0.03007 -0.00000 -0.00000 -0.00005 -0.00005 -0.03012 D63 3.13396 -0.00000 -0.00000 -0.00001 -0.00001 3.13395 D64 -0.21001 0.00000 0.00000 0.00008 0.00008 -0.20993 D65 -0.02282 0.00000 0.00000 0.00003 0.00003 -0.02279 D66 2.91639 0.00000 0.00000 0.00013 0.00013 2.91652 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00011 0.00012 0.50811 D69 0.50610 -0.00000 -0.00000 -0.00010 -0.00010 0.50600 D70 -2.43534 -0.00000 0.00000 0.00002 0.00002 -2.43532 D71 -0.27035 0.00000 0.00000 0.00008 0.00008 -0.27028 D72 2.65605 -0.00000 -0.00000 -0.00005 -0.00006 2.65600 D73 2.74674 -0.00000 -0.00000 -0.00022 -0.00022 2.74652 D74 -0.25209 0.00000 0.00000 -0.00005 -0.00005 -0.25214 D75 -0.11271 0.00000 -0.00000 0.00003 0.00002 -0.11268 D76 3.01565 0.00000 -0.00000 -0.00001 -0.00002 3.01563 D77 1.20686 -0.00000 -0.00000 -0.00003 -0.00003 1.20683 D78 -1.94797 -0.00000 -0.00000 -0.00007 -0.00008 -1.94805 D79 -2.73001 -0.00000 -0.00000 -0.00003 -0.00003 -2.73003 D80 0.39835 -0.00000 -0.00000 -0.00007 -0.00007 0.39827 D81 0.00815 0.00000 0.00000 0.00009 0.00009 0.00824 D82 -3.13938 -0.00000 -0.00000 -0.00007 -0.00007 -3.13946 D83 -3.13248 0.00000 0.00000 0.00022 0.00022 -3.13226 D84 0.00318 -0.00000 -0.00000 0.00006 0.00005 0.00323 D85 -3.06009 -0.00000 -0.00001 0.00126 0.00125 -3.05884 D86 0.08282 -0.00000 -0.00000 0.00130 0.00130 0.08411 D87 0.08769 0.00000 -0.00000 0.00143 0.00142 0.08911 D88 -3.05259 0.00000 -0.00000 0.00147 0.00147 -3.05112 D89 -3.13545 0.00000 0.00000 0.00014 0.00014 -3.13531 D90 0.01178 0.00000 0.00000 0.00021 0.00022 0.01200 D91 0.00484 0.00000 0.00000 0.00009 0.00009 0.00493 D92 -3.13112 -0.00000 -0.00000 0.00017 0.00017 -3.13095 D93 3.13655 -0.00000 -0.00000 -0.00012 -0.00012 3.13643 D94 -0.00394 -0.00000 -0.00000 -0.00008 -0.00008 -0.00402 D95 -0.00376 -0.00000 -0.00000 -0.00007 -0.00007 -0.00383 D96 3.13894 0.00000 0.00000 -0.00003 -0.00003 3.13890 D97 -0.00247 -0.00000 -0.00000 -0.00005 -0.00005 -0.00252 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 -0.00013 -0.00013 3.13344 D100 -0.00532 0.00000 0.00000 -0.00008 -0.00008 -0.00540 D101 -0.00103 0.00000 -0.00000 -0.00001 -0.00001 -0.00104 D102 -3.14105 -0.00000 -0.00000 -0.00002 -0.00002 -3.14107 D103 3.13788 0.00000 0.00000 -0.00006 -0.00006 3.13782 D104 -0.00215 -0.00000 -0.00000 -0.00006 -0.00006 -0.00221 D105 0.00209 -0.00000 0.00000 0.00003 0.00003 0.00212 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14108 0.00000 0.00000 0.00004 0.00004 -3.14104 D108 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D109 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D110 3.14081 -0.00000 -0.00000 -0.00003 -0.00003 3.14079 D111 -3.14009 0.00000 0.00000 0.00004 0.00004 -3.14005 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004693 0.000006 NO RMS Displacement 0.000804 0.000004 NO Predicted change in Energy=-4.417889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646614 5.301002 7.296748 2 9 0 -1.111731 7.921711 3.843008 3 9 0 3.888900 9.620191 3.883587 4 8 0 3.115089 5.624479 4.903716 5 1 0 3.257043 5.387551 3.965599 6 7 0 5.255980 7.457240 0.950102 7 7 0 4.349107 6.053304 2.457803 8 7 0 4.951185 7.088408 3.081979 9 7 0 2.054295 7.542620 8.479332 10 7 0 -0.391454 9.413469 15.446358 11 6 0 4.555135 6.320430 1.180774 12 6 0 5.483378 7.914639 2.169693 13 6 0 4.939571 7.173420 4.534389 14 6 0 3.539818 6.926931 5.063251 15 6 0 2.419672 8.005433 4.927423 16 6 0 1.063700 7.509469 4.595329 17 6 0 0.117319 8.360381 4.155249 18 6 0 0.345973 9.791698 4.256952 19 6 0 1.633652 10.180138 4.203100 20 6 0 2.659091 9.344510 4.365471 21 6 0 3.075616 7.577745 6.296634 22 6 0 2.296214 6.917780 7.364796 23 6 0 1.008882 5.522623 8.872217 24 6 0 1.323784 6.764972 9.351195 25 6 0 0.953338 7.318285 10.667584 26 6 0 0.297148 6.535578 11.627147 27 6 0 -0.051936 7.069575 12.857178 28 6 0 0.257572 8.404699 13.144111 29 6 0 0.916178 9.196297 12.197082 30 6 0 1.259582 8.651569 10.968785 31 6 0 -0.101952 8.963454 14.419365 32 1 0 4.186788 5.673370 0.397960 33 1 0 6.011359 8.818329 2.437606 34 1 0 0.834517 6.458672 4.722499 35 1 0 -0.485408 10.427711 4.555825 36 1 0 3.702907 8.371689 6.689662 37 1 0 0.444699 4.734010 9.348080 38 1 0 0.058987 5.498175 11.419378 39 1 0 -0.559265 6.460397 13.596584 40 1 0 1.153591 10.229119 12.426118 41 1 0 1.769108 9.255213 10.227372 42 1 0 5.326208 8.148319 4.820260 43 1 0 5.584749 6.391396 4.943698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138571 0.000000 3 F 5.944149 5.281363 0.000000 4 O 2.826245 4.926296 4.195850 0.000000 5 H 3.701017 5.052047 4.280328 0.977931 0.000000 6 N 7.612936 7.009449 3.892634 4.855253 4.168042 7 N 5.593283 5.935527 3.868763 2.772937 1.977189 8 N 5.646174 6.167050 2.860236 2.972046 2.558088 9 N 2.567014 5.626983 5.366838 4.193994 5.144387 10 N 9.353195 11.721002 12.331335 11.738807 12.701472 11 C 6.848640 6.462582 4.317117 4.051960 3.211005 12 C 6.916542 6.804079 2.896325 4.281180 3.816807 13 C 4.688298 6.136465 2.741193 2.421643 2.518680 14 C 3.349086 4.910752 2.960931 1.379213 1.911673 15 C 3.677672 3.695101 2.419849 2.480546 2.911975 16 C 3.537624 2.338468 3.597704 2.802943 3.116063 17 C 4.644089 1.341823 3.985693 4.126983 4.327996 18 C 5.576593 2.406886 3.566672 5.045000 5.287318 19 C 5.777265 3.573134 2.345586 4.841441 5.065639 20 C 5.095827 4.064041 1.349311 3.786327 4.021811 21 C 2.868072 4.865436 3.264324 2.399381 3.203684 22 C 1.743726 5.002495 4.685989 2.898293 3.849589 23 C 1.714037 5.962010 7.069016 4.493939 5.398831 24 C 2.543262 6.132692 6.680332 4.928446 5.885527 25 C 3.989060 7.155660 7.742022 6.384695 7.345162 26 C 4.700808 8.031135 9.076245 7.346796 8.293266 27 C 6.077114 9.116171 10.127249 8.681931 9.635286 28 C 6.764172 9.413755 10.021041 9.154187 10.116575 29 C 6.302391 8.690658 8.839171 8.413458 9.367151 30 C 4.985975 7.545364 7.619158 7.027891 7.980494 31 C 8.197726 10.675402 11.285424 10.585163 11.547777 32 H 7.361007 6.708032 5.274062 4.631713 3.697860 33 H 7.418481 7.315565 2.690479 4.966967 4.657388 34 H 2.937084 2.588797 4.475290 2.435103 2.754783 35 H 6.192038 2.679632 4.498729 6.012957 6.305356 36 H 3.745132 5.611298 3.076915 3.329009 4.065021 37 H 2.444186 6.549026 8.099257 5.260826 6.107987 38 H 4.422162 8.040242 9.404647 7.197886 8.111635 39 H 6.774809 9.877900 11.140591 9.474470 10.414945 40 H 7.130207 9.172001 8.990413 9.035304 9.972245 41 H 4.923347 7.130047 6.698532 6.582948 7.508832 42 H 5.270637 6.515630 2.260446 3.356453 3.554396 43 H 4.715369 6.956740 3.798006 2.586306 2.717094 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350382 0.000000 9 N 8.182138 6.613851 6.142450 0.000000 10 N 15.679980 14.229061 13.668488 7.617166 0.000000 11 C 1.355260 1.320836 2.088356 7.811332 15.412415 12 C 1.322243 2.198669 1.340952 7.190866 14.595546 13 C 3.609402 2.432183 1.454942 4.901398 12.349442 14 C 4.488255 2.864704 2.437923 3.775641 11.377464 15 C 4.915713 3.692227 3.264223 3.600522 10.978752 16 C 5.555683 4.181307 4.192858 4.008473 11.112494 17 C 6.123273 5.109986 5.112346 4.808150 11.351519 18 C 6.363421 5.765207 5.467753 5.079884 11.220057 19 C 5.578300 5.239324 4.671374 5.041786 11.449877 20 C 4.687255 4.162617 3.462808 4.531715 11.493330 21 C 5.775285 4.322305 3.753827 2.410083 9.955295 22 C 7.085163 5.388902 5.041875 1.300439 8.874890 23 C 9.194590 7.251443 7.177764 2.308167 7.766528 24 C 9.301600 7.561607 7.250222 1.377871 6.863497 25 C 10.628334 8.973958 8.577705 2.459854 5.388408 26 C 11.808419 10.036325 9.746054 3.743051 4.831439 27 C 13.042343 11.337944 10.981170 4.881139 3.508983 28 C 13.212707 11.681904 11.180748 5.072628 2.595996 29 C 12.180014 10.794301 10.188698 4.225118 3.509254 30 C 10.852264 9.419817 8.847209 2.838787 4.832708 31 C 14.573851 13.090448 12.553338 6.477048 1.158033 32 H 2.151796 2.100870 3.128993 8.564474 16.167960 33 H 2.153098 3.226276 2.128806 7.334047 14.511301 34 H 5.897241 4.200656 4.476028 4.095924 11.190844 35 H 7.401923 6.849063 6.548260 5.492518 10.938064 36 H 6.015879 4.868379 4.027454 2.570641 9.722593 37 H 10.054374 8.028752 8.069425 3.351688 7.732107 38 H 11.851262 9.951036 9.796666 4.099375 5.634625 39 H 13.955080 12.179091 11.887656 5.847065 3.488619 40 H 12.498474 11.270139 10.564029 4.858566 3.489169 41 H 10.072672 8.790609 8.116483 2.463727 5.650743 42 H 3.932003 3.305301 2.070187 4.945815 12.132857 43 H 4.146435 2.796567 2.086439 5.127390 12.456074 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481683 2.537108 0.000000 14 C 4.058613 3.622936 1.516496 0.000000 15 C 4.629991 4.123058 2.682650 1.560879 0.000000 16 C 5.026243 5.057808 3.890889 2.586399 1.481527 17 C 5.718664 5.738964 4.980636 3.820045 2.454194 18 C 6.263356 5.854309 5.294667 4.365507 2.817890 19 C 5.706739 4.907914 4.480983 3.867387 2.423182 20 C 4.783549 3.852605 3.153213 2.665945 1.471815 21 C 5.471915 4.789829 2.596790 1.469788 1.577314 22 C 6.610725 6.175827 3.881223 2.616055 2.671895 23 C 8.507098 8.406348 6.082121 4.783925 4.869915 24 C 8.797445 8.378421 6.036752 4.829442 4.723291 25 C 10.196481 9.648370 7.316223 6.184787 5.964207 26 C 11.282883 10.873924 8.500950 7.331630 7.179964 27 C 12.574767 12.065495 9.705398 8.582910 8.358571 28 C 12.881563 12.164993 9.877473 8.846312 8.505766 29 C 11.952894 11.092812 8.888002 7.932531 7.518417 30 C 10.587731 9.788132 7.558353 6.561188 6.185577 31 C 14.280558 13.503717 11.239836 10.244353 9.867794 32 H 1.080354 3.137431 4.463954 4.873903 5.392333 33 H 3.152732 1.080369 2.872448 4.071845 4.445246 34 H 5.138670 5.499869 4.171057 2.766591 2.224225 35 H 7.325831 6.901852 6.326236 5.358673 3.800658 36 H 5.939850 4.879456 2.758693 2.181545 2.210504 37 H 9.279941 9.329198 7.023263 5.722624 5.843367 38 H 11.212514 10.991814 8.604047 7.386331 7.348786 39 H 13.428664 13.007774 10.623981 9.478286 9.295997 40 H 12.381685 11.370933 9.270940 8.414888 7.923268 41 H 9.910390 8.973245 6.840742 5.935019 5.484036 42 H 4.145069 2.665486 1.087032 2.177619 2.912019 43 H 3.901889 3.166330 1.093320 2.117270 3.552899 16 17 18 19 20 16 C 0.000000 17 C 1.346610 0.000000 18 C 2.416237 1.453029 0.000000 19 C 2.758833 2.369192 1.346069 0.000000 20 C 2.442433 2.733736 2.358447 1.332728 0.000000 21 C 2.635698 3.734912 4.063600 3.637938 2.650347 22 C 3.088549 4.138825 4.660638 4.591110 3.875132 23 C 4.716178 5.576517 6.321797 6.624457 6.135207 24 C 4.820807 5.567651 6.005706 6.185649 5.770140 25 C 6.076266 6.647962 6.898034 7.102294 6.836067 26 C 7.140205 7.693601 8.057572 8.377680 8.136388 27 C 8.348432 8.798773 9.029517 9.349325 9.199679 28 C 8.633247 8.990065 8.995175 9.218864 9.149594 29 C 7.788055 8.124531 7.982813 8.086189 8.024577 30 C 6.477940 6.914754 6.869009 6.946290 6.785466 31 C 9.999225 10.284155 10.205943 10.433825 10.433089 32 H 5.544623 6.156122 6.826735 6.427174 5.617141 33 H 5.554117 6.156276 6.029434 4.912822 3.902721 34 H 1.082992 2.110128 3.400657 3.841575 3.432870 35 H 3.304154 2.190341 1.088591 2.162434 3.331281 36 H 3.477796 4.390880 4.382182 3.706117 2.727233 37 H 5.538500 6.342179 7.177015 7.585825 7.140493 38 H 7.184873 7.807893 8.355660 8.744999 8.444669 39 H 9.206365 9.654351 9.957196 10.338418 10.192613 40 H 8.290104 8.542442 8.220636 8.237164 8.247611 41 H 5.938445 6.356084 6.161091 6.096366 5.929749 42 H 4.315981 5.255448 5.274538 4.259594 2.958245 43 H 4.670260 5.864413 6.283188 5.523968 4.196987 21 22 23 24 25 21 C 0.000000 22 C 1.477833 0.000000 23 C 3.889543 2.424047 0.000000 24 C 3.613843 2.216924 1.368216 0.000000 25 C 4.865859 3.587775 2.539848 1.475217 0.000000 26 C 6.100849 4.723343 3.020311 2.507301 1.401419 27 C 7.285641 5.975208 4.404351 3.778532 2.422139 28 C 7.450716 6.306145 5.207677 4.267519 2.792413 29 C 6.488310 5.517891 4.955724 3.765176 2.422328 30 C 5.126409 4.131509 3.774751 2.485953 1.400769 31 C 8.831527 7.726766 6.621489 5.705470 4.230375 32 H 6.297278 7.325274 9.051787 9.463024 10.891563 33 H 5.004972 6.456903 8.791512 8.601591 9.775800 34 H 2.958504 3.054352 4.257552 4.664550 6.008085 35 H 4.881968 5.286526 6.702539 6.299556 7.006577 36 H 1.085501 2.132708 4.487593 3.914783 4.949106 37 H 4.931519 3.482869 1.080120 2.213054 2.945892 38 H 6.298187 4.843562 2.718626 2.735300 2.162836 39 H 8.231044 6.870090 5.065387 4.654241 3.406314 40 H 6.949427 6.155285 5.899344 4.635130 3.406684 41 H 4.468955 3.733065 4.043095 2.677181 2.147314 42 H 2.751436 4.143640 6.477031 6.201808 7.348615 43 H 3.087654 4.117433 6.093159 6.141776 7.421049 26 27 28 29 30 26 C 0.000000 27 C 1.385637 0.000000 28 C 2.407562 1.400243 0.000000 29 C 2.790599 2.428151 1.399019 0.000000 30 C 2.416016 2.790844 2.407698 1.386855 0.000000 31 C 3.721604 2.455546 1.437963 2.455473 3.722573 32 H 11.915005 13.234361 13.614818 12.740769 11.365762 33 H 11.059423 12.181510 12.161678 11.015948 9.766689 34 H 6.925954 8.205608 8.662761 7.960568 6.633669 35 H 8.109543 8.965347 8.854562 7.865725 6.879370 36 H 6.272898 7.337070 7.316511 6.227159 4.935490 37 H 2.908877 4.244441 5.283826 5.315177 4.317173 38 H 1.084479 2.132809 3.385561 3.875010 3.404167 39 H 2.148901 1.084066 2.156910 3.408913 3.874889 40 H 3.874802 3.409081 2.155661 1.084226 2.150284 41 H 3.394473 3.874158 3.393447 2.147258 1.083373 42 H 8.615455 9.730374 9.749015 8.658182 7.388847 43 H 8.523379 9.739369 9.983936 9.070534 7.753523 31 32 33 34 35 31 C 0.000000 32 H 15.027233 0.000000 33 H 13.451996 4.168931 0.000000 34 H 10.058832 5.527754 6.130939 0.000000 35 H 9.979004 7.856273 7.020324 4.186078 0.000000 36 H 8.635707 6.862987 4.858850 3.969512 5.130543 37 H 6.626081 9.746296 9.768523 4.952012 7.499936 38 H 4.586282 11.770348 11.275034 6.809713 8.467884 39 H 2.674209 14.048064 13.162665 8.982873 9.873214 40 H 2.674197 13.214830 11.196366 8.582763 8.041596 41 H 4.599869 10.737417 8.880767 6.244816 6.214824 42 H 11.057674 5.194266 2.568149 4.799974 6.248234 43 H 11.346466 4.809740 3.514613 4.755855 7.299937 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626118 2.241204 0.000000 39 H 8.338148 4.694479 2.459336 0.000000 40 H 6.546448 6.338223 4.959185 4.301992 0.000000 41 H 4.127418 4.792545 4.296595 4.958216 2.482305 42 H 2.485893 7.482499 8.849589 10.701015 8.921296 43 H 3.242110 6.968904 8.559575 10.612544 9.505255 41 42 43 41 H 0.000000 42 H 6.566203 0.000000 43 H 7.118832 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277916 0.0637798 0.0619038 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4084776607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000957 0.000727 -0.000487 Rot= 1.000000 -0.000014 0.000008 0.000040 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2058 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2475 1733. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 0.000000497 0.000003611 -0.000002093 2 9 0.000000058 0.000001155 0.000000872 3 9 0.000008710 0.000004496 0.000001699 4 8 -0.000001284 0.000009271 0.000005539 5 1 -0.000000690 0.000001237 -0.000009359 6 7 -0.000003474 0.000001427 -0.000003025 7 7 -0.000001954 0.000003298 0.000002058 8 7 -0.000005317 -0.000001734 -0.000000977 9 7 0.000008077 -0.000003897 -0.000002891 10 7 0.000001263 -0.000003270 -0.000002067 11 6 0.000002961 0.000004440 0.000000560 12 6 0.000002531 0.000002973 0.000004300 13 6 -0.000000822 -0.000000953 0.000005880 14 6 0.000009364 -0.000000883 0.000001384 15 6 -0.000011283 -0.000001423 0.000010838 16 6 0.000003013 -0.000001105 0.000000603 17 6 0.000006598 0.000016090 -0.000007513 18 6 -0.000001907 -0.000009115 0.000012758 19 6 -0.000012265 0.000005008 -0.000000261 20 6 0.000000095 -0.000005571 -0.000010620 21 6 -0.000003245 -0.000002824 -0.000004756 22 6 0.000002081 0.000001170 -0.000002175 23 6 0.000000531 -0.000005210 0.000002419 24 6 -0.000007364 0.000000573 -0.000005697 25 6 -0.000003109 -0.000002736 0.000001799 26 6 -0.000002492 -0.000002104 0.000004913 27 6 0.000002075 -0.000002335 -0.000001951 28 6 -0.000000406 0.000000348 0.000000015 29 6 -0.000001890 -0.000004617 0.000002189 30 6 0.000000747 0.000005536 0.000002152 31 6 -0.000001683 -0.000006658 0.000000396 32 1 0.000003218 0.000002088 -0.000000789 33 1 0.000001778 0.000003092 -0.000000906 34 1 -0.000000148 -0.000000690 0.000002188 35 1 0.000003939 0.000001447 -0.000002196 36 1 0.000001093 -0.000001171 -0.000001845 37 1 -0.000000149 -0.000002056 -0.000000983 38 1 -0.000000425 -0.000002941 -0.000002054 39 1 -0.000000417 -0.000003416 -0.000001530 40 1 0.000000766 -0.000002036 0.000000679 41 1 0.000000125 -0.000001436 0.000001482 42 1 -0.000000863 -0.000001035 -0.000000047 43 1 0.000001666 0.000001956 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016090 RMS 0.000004267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010728 RMS 0.000002267 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 6.05D-09 DEPred=-4.42D-10 R=-1.37D+01 Trust test=-1.37D+01 RLast= 2.92D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00032 0.00167 0.00375 0.00599 Eigenvalues --- 0.01029 0.01280 0.01493 0.01576 0.01743 Eigenvalues --- 0.01784 0.01847 0.01869 0.01990 0.02031 Eigenvalues --- 0.02069 0.02100 0.02147 0.02160 0.02179 Eigenvalues --- 0.02182 0.02205 0.02212 0.02257 0.02391 Eigenvalues --- 0.02442 0.02480 0.02532 0.02576 0.02821 Eigenvalues --- 0.03072 0.03270 0.04028 0.05162 0.05666 Eigenvalues --- 0.05880 0.05993 0.06525 0.06734 0.07441 Eigenvalues --- 0.07804 0.08380 0.09132 0.10211 0.12185 Eigenvalues --- 0.13017 0.13935 0.15531 0.15869 0.15954 Eigenvalues --- 0.15983 0.16002 0.16010 0.16042 0.16195 Eigenvalues --- 0.16473 0.16969 0.17818 0.19449 0.20822 Eigenvalues --- 0.22004 0.22189 0.22660 0.22863 0.23416 Eigenvalues --- 0.23882 0.24328 0.24562 0.24716 0.24858 Eigenvalues --- 0.25133 0.26008 0.27315 0.27589 0.28872 Eigenvalues --- 0.29636 0.30028 0.30481 0.31754 0.32407 Eigenvalues --- 0.33262 0.33876 0.34330 0.34478 0.34989 Eigenvalues --- 0.34993 0.35282 0.35298 0.35423 0.35429 Eigenvalues --- 0.35464 0.35601 0.35641 0.35711 0.35944 Eigenvalues --- 0.36183 0.36414 0.37719 0.39853 0.42082 Eigenvalues --- 0.42544 0.43822 0.45679 0.45862 0.46092 Eigenvalues --- 0.46541 0.47482 0.47955 0.48405 0.49737 Eigenvalues --- 0.51062 0.51531 0.51928 0.52106 0.53146 Eigenvalues --- 0.54900 0.55284 0.56902 0.58485 0.61013 Eigenvalues --- 0.64538 0.67759 1.29892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.05085352D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.15852 1.15852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092934 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000063 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 -0.00002 0.00000 -0.00001 3.29515 R2 3.23906 0.00000 0.00001 -0.00000 0.00001 3.23907 R3 2.53568 0.00000 0.00001 0.00000 0.00001 2.53568 R4 2.54983 0.00001 0.00002 -0.00001 0.00001 2.54984 R5 1.84802 0.00001 0.00002 -0.00000 0.00002 1.84804 R6 2.60633 -0.00001 -0.00002 0.00001 -0.00002 2.60632 R7 2.56107 -0.00000 -0.00001 0.00000 -0.00001 2.56106 R8 2.49868 0.00000 0.00001 -0.00000 0.00001 2.49869 R9 2.55185 -0.00000 -0.00001 0.00000 -0.00001 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45747 -0.00000 -0.00001 0.00000 -0.00001 2.45746 R14 2.60380 0.00000 0.00001 -0.00000 0.00001 2.60381 R15 2.18837 -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 2.86576 -0.00001 -0.00003 0.00001 -0.00002 2.86574 R19 2.05419 -0.00000 -0.00001 0.00000 -0.00001 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94963 0.00000 0.00009 -0.00001 0.00007 2.94971 R22 2.77750 -0.00001 -0.00004 0.00001 -0.00003 2.77747 R23 2.79968 -0.00000 -0.00004 0.00000 -0.00003 2.79965 R24 2.78133 0.00000 0.00001 -0.00000 0.00001 2.78133 R25 2.98069 -0.00000 -0.00004 0.00001 -0.00003 2.98066 R26 2.54472 0.00000 0.00002 -0.00000 0.00001 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74583 -0.00001 -0.00007 0.00001 -0.00006 2.74577 R29 2.54370 -0.00001 0.00002 0.00000 0.00002 2.54372 R30 2.05714 -0.00000 -0.00001 0.00000 -0.00001 2.05713 R31 2.51849 0.00001 0.00003 -0.00001 0.00002 2.51852 R32 2.79270 -0.00000 -0.00001 0.00000 -0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00001 -0.00000 0.00001 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78776 0.00001 0.00003 -0.00000 0.00002 2.78778 R37 2.64830 0.00000 0.00001 -0.00000 0.00001 2.64830 R38 2.64707 0.00001 0.00002 -0.00000 0.00001 2.64708 R39 2.61847 -0.00000 -0.00001 0.00000 -0.00001 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00001 0.00000 -0.00001 2.64376 R44 2.71736 -0.00000 -0.00001 0.00000 -0.00001 2.71735 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 2.04727 A1 1.55365 0.00000 0.00001 -0.00000 0.00001 1.55366 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00001 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00001 0.00000 -0.00000 1.79499 A5 1.91217 0.00000 0.00001 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00001 0.00000 -0.00001 2.27353 A8 1.94954 0.00000 0.00001 0.00000 0.00001 1.94955 A9 1.99859 0.00000 0.00001 -0.00000 0.00000 1.99859 A10 2.15962 -0.00000 -0.00001 0.00000 -0.00001 2.15961 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00001 0.00000 -0.00001 1.92421 A13 2.21697 -0.00000 -0.00002 0.00000 -0.00002 2.21695 A14 2.14199 0.00000 0.00003 -0.00000 0.00002 2.14201 A15 1.92410 -0.00000 -0.00001 -0.00000 -0.00001 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00001 0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87325 0.00000 0.00002 -0.00001 0.00001 1.87326 A20 1.91043 -0.00000 -0.00001 0.00000 -0.00001 1.91043 A21 1.97947 0.00000 0.00002 -0.00001 0.00001 1.97948 A22 2.00583 -0.00001 -0.00004 -0.00000 -0.00004 2.00579 A23 2.00199 -0.00000 0.00003 -0.00001 0.00002 2.00201 A24 2.11734 0.00000 0.00002 0.00000 0.00002 2.11737 A25 2.10853 -0.00000 -0.00002 0.00002 0.00000 2.10853 A26 2.03199 0.00000 -0.00004 0.00000 -0.00003 2.03196 A27 2.14734 -0.00000 -0.00005 0.00000 -0.00004 2.14730 A28 1.94752 -0.00000 0.00001 0.00000 0.00001 1.94753 A29 2.07651 0.00000 0.00001 0.00001 0.00002 2.07652 A30 2.10654 0.00000 0.00007 -0.00002 0.00005 2.10659 A31 2.10012 -0.00000 -0.00002 0.00000 -0.00001 2.10010 A32 2.08539 -0.00000 0.00001 -0.00000 0.00001 2.08540 A33 2.09758 0.00000 0.00001 -0.00000 0.00000 2.09759 A34 2.10970 -0.00000 -0.00002 0.00000 -0.00002 2.10967 A35 2.07426 -0.00000 0.00001 0.00000 0.00001 2.07426 A36 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01750 0.00000 0.00003 -0.00000 0.00003 2.01754 A38 2.06526 0.00000 0.00003 -0.00001 0.00002 2.06528 A39 2.18093 -0.00000 -0.00003 0.00000 -0.00003 2.18090 A40 2.15345 0.00000 -0.00007 0.00000 -0.00006 2.15339 A41 2.06066 0.00000 -0.00001 -0.00000 -0.00001 2.06065 A42 2.12901 0.00000 0.00001 -0.00000 0.00000 2.12901 A43 2.08497 -0.00000 0.00002 0.00000 0.00002 2.08499 A44 2.18384 0.00000 0.00001 0.00000 0.00001 2.18385 A45 2.03218 -0.00000 -0.00005 0.00001 -0.00004 2.03214 A46 2.12845 -0.00000 -0.00001 0.00000 -0.00000 2.12844 A47 1.93510 0.00000 -0.00001 -0.00001 -0.00002 1.93509 A48 1.94948 0.00000 0.00002 -0.00000 0.00001 1.94950 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 0.00000 -0.00001 0.00000 -0.00000 2.19239 A51 2.09786 -0.00000 0.00001 -0.00000 0.00001 2.09787 A52 1.93215 -0.00000 -0.00001 0.00000 -0.00000 1.93215 A53 2.10005 0.00000 -0.00004 -0.00000 -0.00004 2.10001 A54 2.25098 0.00000 0.00004 -0.00000 0.00004 2.25102 A55 1.99651 -0.00000 -0.00001 -0.00000 -0.00001 1.99650 A56 2.07840 0.00000 -0.00001 -0.00000 -0.00001 2.07839 A57 2.20826 -0.00000 0.00002 0.00000 0.00002 2.20828 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08745 0.00000 0.00001 -0.00000 0.00001 2.08746 A60 2.07915 -0.00000 -0.00001 -0.00000 -0.00001 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00001 2.10125 A63 2.07532 0.00000 -0.00001 -0.00000 -0.00001 2.07531 A64 2.08711 0.00000 0.00001 -0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00001 0.00000 -0.00001 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.10001 0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08731 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00001 -0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00001 0.00000 -0.00001 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14163 0.00000 0.00006 -0.00001 0.00005 3.14168 A77 3.14161 0.00000 0.00002 -0.00001 0.00001 3.14163 D1 0.00859 0.00000 0.00001 -0.00000 0.00001 0.00860 D2 3.13760 0.00000 0.00006 -0.00001 0.00006 3.13766 D3 -0.00910 0.00000 0.00005 -0.00000 0.00005 -0.00905 D4 3.13151 0.00000 0.00018 -0.00000 0.00018 3.13169 D5 -0.89800 -0.00000 -0.00007 -0.00000 -0.00007 -0.89807 D6 1.64443 -0.00000 -0.00007 -0.00002 -0.00008 1.64435 D7 2.86401 -0.00000 -0.00010 -0.00001 -0.00012 2.86390 D8 -0.00676 0.00000 0.00003 -0.00001 0.00003 -0.00674 D9 3.13451 0.00000 0.00008 -0.00001 0.00006 3.13457 D10 0.00553 -0.00000 -0.00003 0.00000 -0.00002 0.00551 D11 -3.13132 -0.00000 -0.00003 0.00001 -0.00002 -3.13135 D12 -0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00130 D13 3.13362 0.00000 0.00014 -0.00004 0.00010 3.13372 D14 0.00509 -0.00000 -0.00002 0.00000 -0.00002 0.00507 D15 -3.13618 -0.00000 -0.00007 0.00001 -0.00006 -3.13624 D16 -0.00284 -0.00000 0.00001 -0.00000 0.00001 -0.00283 D17 3.13425 0.00000 0.00002 -0.00001 0.00001 3.13427 D18 -3.13689 -0.00000 -0.00013 0.00004 -0.00009 -3.13698 D19 0.00021 -0.00000 -0.00013 0.00004 -0.00009 0.00012 D20 -0.82756 -0.00000 -0.00010 0.00004 -0.00006 -0.82763 D21 -2.98084 -0.00000 -0.00009 0.00003 -0.00006 -2.98090 D22 1.22537 -0.00000 -0.00008 0.00003 -0.00005 1.22531 D23 2.30580 -0.00000 0.00006 -0.00001 0.00005 2.30585 D24 0.15252 0.00000 0.00007 -0.00002 0.00005 0.15257 D25 -1.92446 0.00000 0.00008 -0.00002 0.00006 -1.92440 D26 -0.00550 -0.00000 -0.00008 0.00001 -0.00007 -0.00557 D27 -3.13526 -0.00000 -0.00012 0.00001 -0.00011 -3.13537 D28 -0.00181 0.00000 0.00012 -0.00001 0.00011 -0.00170 D29 -3.13779 0.00000 -0.00006 0.00002 -0.00003 -3.13783 D30 1.20782 -0.00000 -0.00003 0.00002 -0.00000 1.20782 D31 -1.29198 0.00000 -0.00000 0.00004 0.00003 -1.29195 D32 -2.59609 -0.00000 0.00003 0.00002 0.00005 -2.59604 D33 -2.96636 -0.00000 -0.00003 0.00003 -0.00001 -2.96637 D34 0.81701 0.00000 -0.00001 0.00004 0.00003 0.81704 D35 -0.48709 -0.00000 0.00002 0.00002 0.00005 -0.48705 D36 -0.86410 -0.00000 -0.00003 0.00003 -0.00000 -0.86410 D37 2.91928 0.00000 -0.00001 0.00004 0.00003 2.91931 D38 1.61517 -0.00000 0.00003 0.00002 0.00005 1.61523 D39 -0.03994 0.00000 0.00002 -0.00002 -0.00000 -0.03994 D40 -2.56024 0.00000 0.00015 -0.00004 0.00011 -2.56013 D41 2.45095 0.00000 0.00002 -0.00004 -0.00002 2.45093 D42 -0.06935 0.00000 0.00014 -0.00005 0.00009 -0.06926 D43 0.07399 0.00000 0.00009 -0.00001 0.00008 0.07407 D44 2.66943 0.00000 0.00004 0.00001 0.00005 2.66948 D45 -2.39738 0.00000 0.00003 -0.00000 0.00003 -2.39735 D46 0.19807 0.00000 -0.00001 0.00001 0.00000 0.19807 D47 -2.87024 -0.00000 0.00020 -0.00001 0.00018 -2.87006 D48 0.28639 0.00000 0.00025 -0.00002 0.00023 0.28662 D49 -0.28112 -0.00000 0.00007 0.00000 0.00007 -0.28105 D50 2.87551 -0.00000 0.00012 -0.00001 0.00011 2.87562 D51 2.29923 0.00000 0.00023 -0.00002 0.00021 2.29944 D52 -0.82733 0.00000 0.00029 -0.00003 0.00026 -0.82707 D53 0.06244 -0.00000 -0.00036 0.00002 -0.00034 0.06209 D54 3.06668 0.00000 -0.00017 0.00001 -0.00017 3.06651 D55 -2.48407 -0.00000 -0.00023 0.00000 -0.00022 -2.48429 D56 0.52017 0.00000 -0.00004 -0.00001 -0.00005 0.52012 D57 1.22973 -0.00000 -0.00038 0.00002 -0.00036 1.22937 D58 -2.04921 0.00000 -0.00019 0.00001 -0.00018 -2.04940 D59 -0.20642 -0.00000 -0.00010 0.00000 -0.00009 -0.20651 D60 -2.55842 -0.00000 -0.00010 0.00001 -0.00009 -2.55852 D61 2.32189 -0.00000 0.00007 -0.00001 0.00005 2.32194 D62 -0.03012 -0.00000 0.00006 -0.00001 0.00005 -0.03007 D63 3.13395 0.00000 0.00002 -0.00000 0.00002 3.13396 D64 -0.20993 -0.00000 -0.00010 0.00001 -0.00008 -0.21001 D65 -0.02279 -0.00000 -0.00004 0.00001 -0.00003 -0.02282 D66 2.91652 -0.00000 -0.00015 0.00002 -0.00013 2.91639 D67 -2.83375 0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50811 -0.00000 -0.00013 0.00002 -0.00012 0.50800 D69 0.50600 0.00000 0.00012 -0.00002 0.00010 0.50609 D70 -2.43532 0.00000 -0.00002 0.00000 -0.00002 -2.43534 D71 -0.27028 -0.00000 -0.00009 0.00001 -0.00008 -0.27035 D72 2.65600 0.00000 0.00006 -0.00001 0.00005 2.65605 D73 2.74652 0.00000 0.00025 -0.00001 0.00024 2.74677 D74 -0.25214 -0.00000 0.00006 0.00000 0.00006 -0.25208 D75 -0.11268 -0.00000 -0.00003 0.00002 -0.00001 -0.11269 D76 3.01563 -0.00000 0.00002 0.00002 0.00004 3.01567 D77 1.20683 -0.00000 0.00004 0.00001 0.00005 1.20688 D78 -1.94805 0.00000 0.00009 0.00001 0.00010 -1.94795 D79 -2.73003 -0.00000 0.00003 0.00000 0.00004 -2.73000 D80 0.39827 0.00000 0.00008 0.00000 0.00009 0.39836 D81 0.00824 -0.00000 -0.00011 0.00001 -0.00010 0.00814 D82 -3.13946 0.00000 0.00008 -0.00003 0.00005 -3.13940 D83 -3.13226 -0.00000 -0.00025 0.00001 -0.00025 -3.13251 D84 0.00323 0.00000 -0.00006 -0.00003 -0.00009 0.00314 D85 -3.05884 0.00000 -0.00145 -0.00005 -0.00150 -3.06034 D86 0.08411 0.00000 -0.00150 -0.00003 -0.00153 0.08258 D87 0.08911 -0.00000 -0.00165 -0.00002 -0.00167 0.08745 D88 -3.05112 -0.00000 -0.00170 0.00001 -0.00170 -3.05282 D89 -3.13531 -0.00000 -0.00016 0.00003 -0.00013 -3.13544 D90 0.01200 -0.00000 -0.00025 0.00002 -0.00023 0.01177 D91 0.00493 -0.00000 -0.00011 0.00001 -0.00010 0.00483 D92 -3.13095 0.00000 -0.00020 -0.00000 -0.00020 -3.13115 D93 3.13643 0.00000 0.00014 -0.00003 0.00011 3.13654 D94 -0.00402 0.00000 0.00009 -0.00002 0.00007 -0.00394 D95 -0.00383 0.00000 0.00008 -0.00001 0.00008 -0.00375 D96 3.13890 -0.00000 0.00004 0.00001 0.00005 3.13895 D97 -0.00252 0.00000 0.00006 -0.00000 0.00006 -0.00246 D98 -3.14136 0.00000 0.00001 -0.00001 -0.00000 -3.14136 D99 3.13344 -0.00000 0.00015 0.00001 0.00016 3.13360 D100 -0.00540 -0.00000 0.00009 0.00000 0.00010 -0.00530 D101 -0.00104 -0.00000 0.00001 -0.00000 0.00001 -0.00103 D102 -3.14107 0.00000 0.00002 -0.00001 0.00001 -3.14106 D103 3.13782 -0.00000 0.00007 0.00000 0.00007 3.13789 D104 -0.00221 0.00000 0.00007 -0.00001 0.00006 -0.00214 D105 0.00212 0.00000 -0.00003 0.00000 -0.00003 0.00209 D106 -3.14066 0.00000 0.00000 -0.00001 -0.00001 -3.14067 D107 -3.14104 -0.00000 -0.00004 0.00001 -0.00003 -3.14107 D108 -0.00063 -0.00000 -0.00001 0.00001 -0.00000 -0.00064 D109 0.00035 -0.00000 -0.00002 0.00000 -0.00001 0.00034 D110 3.14079 0.00000 0.00003 -0.00001 0.00002 3.14081 D111 -3.14005 -0.00000 -0.00005 0.00001 -0.00004 -3.14009 D112 0.00039 0.00000 -0.00000 -0.00000 -0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005411 0.000006 NO RMS Displacement 0.000929 0.000004 NO Predicted change in Energy=-6.200043D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647084 5.300876 7.296946 2 9 0 -1.111832 7.920749 3.842909 3 9 0 3.888512 9.620344 3.883699 4 8 0 3.115360 5.624531 4.903768 5 1 0 3.257264 5.387646 3.965623 6 7 0 5.255930 7.457534 0.950089 7 7 0 4.349285 6.053495 2.457830 8 7 0 4.951146 7.088740 3.081974 9 7 0 2.054305 7.542663 8.479342 10 7 0 -0.391124 9.413583 15.446442 11 6 0 4.555312 6.320597 1.180793 12 6 0 5.483216 7.915032 2.169669 13 6 0 4.939568 7.173762 4.534384 14 6 0 3.539880 6.927044 5.063282 15 6 0 2.419485 8.005343 4.927452 16 6 0 1.063642 7.509059 4.595394 17 6 0 0.117124 8.359723 4.155106 18 6 0 0.345469 9.791068 4.256650 19 6 0 1.633062 10.179818 4.202770 20 6 0 2.658659 9.344401 4.365340 21 6 0 3.075583 7.577830 6.296627 22 6 0 2.296356 6.917784 7.364861 23 6 0 1.009278 5.522497 8.872389 24 6 0 1.323867 6.764979 9.351242 25 6 0 0.953338 7.318344 10.667598 26 6 0 0.295633 6.536149 11.626546 27 6 0 -0.053368 7.070147 12.856593 28 6 0 0.257688 8.404776 13.144157 29 6 0 0.917741 9.195879 12.197728 30 6 0 1.261075 8.651153 10.969411 31 6 0 -0.101736 8.963526 14.419436 32 1 0 4.187161 5.673406 0.397996 33 1 0 6.011031 8.818834 2.437538 34 1 0 0.834633 6.458250 4.722789 35 1 0 -0.486058 10.426968 4.555340 36 1 0 3.702763 8.371906 6.689567 37 1 0 0.445393 4.733724 9.348341 38 1 0 0.056123 5.499163 11.418248 39 1 0 -0.561873 6.461358 13.595511 40 1 0 1.156347 10.228322 12.427242 41 1 0 1.771731 9.254420 10.228471 42 1 0 5.326049 8.148724 4.820234 43 1 0 5.584899 6.391855 4.943673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138650 0.000000 3 F 5.944078 5.281451 0.000000 4 O 2.826285 4.926174 4.195811 0.000000 5 H 3.701071 5.051799 4.280294 0.977941 0.000000 6 N 7.612985 7.009377 3.892768 4.855257 4.168039 7 N 5.593333 5.935392 3.868827 2.772940 1.977196 8 N 5.646174 6.166925 2.860240 2.972028 2.558084 9 N 2.567001 5.627067 5.366657 4.194019 5.144401 10 N 9.353231 11.721346 12.331061 11.738838 12.701500 11 C 6.848719 6.462497 4.317251 4.051976 3.211012 12 C 6.916552 6.804000 2.896389 4.281172 3.816803 13 C 4.688273 6.136413 2.741145 2.421631 2.518699 14 C 3.349084 4.910722 2.960883 1.379204 1.911667 15 C 3.677670 3.695077 2.419853 2.480539 2.911928 16 C 3.537636 2.338463 3.597766 2.802871 3.115924 17 C 4.644188 1.341826 3.985749 4.126886 4.327774 18 C 5.576686 2.406865 3.566706 5.044908 5.287095 19 C 5.777387 3.573141 2.345607 4.841410 5.065489 20 C 5.095851 4.064028 1.349319 3.786280 4.021693 21 C 2.868060 4.865467 3.264191 2.399378 3.203669 22 C 1.743720 5.002583 4.685860 2.898318 3.849608 23 C 1.714040 5.962079 7.068902 4.493990 5.398887 24 C 2.543265 6.132713 6.680161 4.928498 5.885572 25 C 3.989079 7.155710 7.741818 6.384753 7.345212 26 C 4.700824 8.030135 9.075942 7.346948 8.293374 27 C 6.077132 9.115392 10.126933 8.682055 9.635375 28 C 6.764207 9.413983 10.020808 9.154238 10.116621 29 C 6.302432 8.691842 8.839046 8.413436 9.367153 30 C 4.986016 7.546602 7.619060 7.027862 7.980495 31 C 8.197757 10.675701 11.285178 10.585203 11.547814 32 H 7.361134 6.708003 5.274243 4.631753 3.697882 33 H 7.418485 7.315518 2.690518 4.966968 4.657395 34 H 2.936984 2.588787 4.475387 2.435068 2.754747 35 H 6.192215 2.679605 4.498734 6.012905 6.305156 36 H 3.745123 5.611357 3.076687 3.328992 4.064990 37 H 2.444165 6.549188 8.099163 5.260845 6.108018 38 H 4.422171 8.038281 9.404296 7.198131 8.111803 39 H 6.774816 9.876514 11.140217 9.474635 10.415057 40 H 7.130251 9.173892 8.990356 9.035224 9.972211 41 H 4.923401 7.132251 6.698567 6.582848 7.508795 42 H 5.270591 6.515631 2.260371 3.356438 3.554403 43 H 4.715350 6.956681 3.797949 2.586311 2.717150 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182132 6.613860 6.142419 0.000000 10 N 15.679910 14.229044 13.668387 7.617149 0.000000 11 C 1.355256 1.320838 2.088353 7.811356 15.412415 12 C 1.322248 2.198671 1.340953 7.190831 14.595418 13 C 3.609402 2.432181 1.454942 4.901379 12.349335 14 C 4.488273 2.864716 2.437908 3.775631 11.377420 15 C 4.915783 3.692271 3.264239 3.600466 10.978699 16 C 5.555733 4.181302 4.192826 4.008440 11.112552 17 C 6.123186 5.109855 5.112219 4.808250 11.351793 18 C 6.363281 5.765045 5.467605 5.080017 11.220362 19 C 5.578166 5.239201 4.671255 5.041934 11.450092 20 C 4.687219 4.162556 3.462735 4.531723 11.493337 21 C 5.775279 4.322300 3.753790 2.410080 9.955258 22 C 7.085175 5.388920 5.041850 1.300434 8.874881 23 C 9.194632 7.251495 7.177768 2.308168 7.766585 24 C 9.301619 7.561646 7.250220 1.377876 6.863509 25 C 10.628342 8.973995 8.577696 2.459860 5.388409 26 C 11.808481 10.036453 9.746223 3.743113 4.831446 27 C 13.042375 11.338042 10.981288 4.881177 3.509001 28 C 13.212683 11.681921 11.180699 5.072630 2.595990 29 C 12.179947 10.794243 10.188491 4.225080 3.509226 30 C 10.852208 9.419760 8.847001 2.838734 4.832687 31 C 14.573808 13.090450 12.553266 6.477043 1.158032 32 H 2.151787 2.100874 3.128991 8.564540 16.168035 33 H 2.153095 3.226284 2.128821 7.334008 14.511130 34 H 5.897432 4.200791 4.476100 4.095758 11.190764 35 H 7.401743 6.848895 6.548112 5.492764 10.938559 36 H 6.015814 4.868328 4.027369 2.570671 9.722544 37 H 10.054404 8.028780 8.069403 3.351700 7.732249 38 H 11.851395 9.951261 9.797013 4.099487 5.634631 39 H 13.955139 12.179235 11.887870 5.847119 3.488657 40 H 12.498355 11.270013 10.563688 4.858499 3.489131 41 H 10.072577 8.790481 8.116111 2.463618 5.650708 42 H 3.932007 3.305299 2.070185 4.945775 12.132693 43 H 4.146397 2.796541 2.086436 5.127417 12.455997 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481683 2.537106 0.000000 14 C 4.058644 3.622936 1.516485 0.000000 15 C 4.630073 4.123101 2.682694 1.560918 0.000000 16 C 5.026300 5.057823 3.890880 2.586390 1.481510 17 C 5.718574 5.738872 4.980594 3.820028 2.454174 18 C 6.263213 5.854182 5.294636 4.365496 2.817860 19 C 5.706617 4.907794 4.480995 3.867425 2.423214 20 C 4.783516 3.852556 3.153220 2.665950 1.471819 21 C 5.471927 4.789800 2.596769 1.469774 1.577299 22 C 6.610764 6.175807 3.881197 2.616048 2.671874 23 C 8.507172 8.406355 6.082117 4.783932 4.869881 24 C 8.797496 8.378412 6.036764 4.829450 4.723220 25 C 10.196528 9.648348 7.316232 6.184794 5.964129 26 C 11.282955 10.874044 8.501261 7.331738 7.179634 27 C 12.574819 12.065568 9.705633 8.582985 8.358282 28 C 12.881594 12.164924 9.877429 8.846301 8.505714 29 C 11.952908 11.092614 8.887682 7.932437 7.518612 30 C 10.587754 9.787942 7.558014 6.561088 6.185811 31 C 14.280575 13.503622 11.239762 10.244328 9.867747 32 H 1.080353 3.137431 4.463955 4.873959 5.392456 33 H 3.152731 1.080371 2.872465 4.071852 4.445293 34 H 5.138884 5.499996 4.171084 2.766598 2.224217 35 H 7.325658 6.901701 6.326232 5.358700 3.800647 36 H 5.939806 4.879367 2.758632 2.181504 2.210479 37 H 9.280002 9.329185 7.023217 5.722608 5.843355 38 H 11.212624 10.992086 8.604644 7.386542 7.348255 39 H 13.428723 13.007926 10.624378 9.478406 9.295571 40 H 12.381675 11.370616 9.270399 8.414724 7.923636 41 H 9.910404 8.972924 6.840099 5.934830 5.484576 42 H 4.145071 2.665484 1.087028 2.177607 2.912072 43 H 3.901845 3.166308 1.093320 2.117271 3.552950 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416213 1.452997 0.000000 19 C 2.758866 2.369195 1.346078 0.000000 20 C 2.442434 2.733713 2.358426 1.332741 0.000000 21 C 2.635684 3.734963 4.063675 3.638055 2.650372 22 C 3.088550 4.138933 4.660762 4.591257 3.875160 23 C 4.716151 5.576607 6.321898 6.624582 6.135218 24 C 4.820733 5.567699 6.005777 6.185749 5.770123 25 C 6.076200 6.648028 6.898125 7.102398 6.836043 26 C 7.139572 7.692834 8.056820 8.377200 8.136048 27 C 8.347921 8.798179 9.028926 9.348944 9.199386 28 C 8.633263 8.990263 8.995405 9.219047 9.149601 29 C 7.788590 8.125509 7.983888 8.086975 8.024909 30 C 6.478538 6.915801 6.870146 6.947130 6.785838 31 C 9.999269 10.284403 10.206226 10.434038 10.433106 32 H 5.544740 6.156085 6.826635 6.427089 5.617147 33 H 5.554143 6.156213 6.029345 4.912732 3.902696 34 H 1.082994 2.110139 3.400624 3.841611 3.432886 35 H 3.304144 2.190324 1.088587 2.162420 3.331261 36 H 3.477790 4.390950 4.382297 3.706260 2.727258 37 H 5.538522 6.342343 7.177189 7.586000 7.140532 38 H 7.183740 7.806392 8.354200 8.744049 8.444085 39 H 9.205547 9.653293 9.956132 10.337711 10.192146 40 H 8.291009 8.543997 8.222365 8.238419 8.248183 41 H 5.939632 6.357984 6.163186 6.097922 5.930518 42 H 4.315997 5.255456 5.274571 4.259666 2.958300 43 H 4.670247 5.864376 6.283175 5.524004 4.197009 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424054 0.000000 24 C 3.613850 2.216934 1.368220 0.000000 25 C 4.865865 3.587787 2.539875 1.475228 0.000000 26 C 6.100922 4.723399 3.020291 2.507316 1.401423 27 C 7.285687 5.975244 4.404352 3.778544 2.422140 28 C 7.450708 6.306154 5.207727 4.267538 2.792420 29 C 6.488247 5.517871 4.955804 3.765196 2.422334 30 C 5.126341 4.131484 3.774837 2.485975 1.400776 31 C 8.831508 7.726767 6.621537 5.705483 4.230377 32 H 6.297324 7.325355 9.051909 9.463118 10.891655 33 H 5.004949 6.456881 8.791512 8.601577 9.775766 34 H 2.958425 3.054235 4.257383 4.664334 6.007878 35 H 4.882106 5.286740 6.702744 6.299737 7.006790 36 H 1.085501 2.132714 4.487616 3.914827 4.949147 37 H 4.931510 3.482869 1.080120 2.213079 2.945964 38 H 6.298333 4.843663 2.718537 2.735320 2.162843 39 H 8.231118 6.870138 5.065358 4.654248 3.406313 40 H 6.949317 6.155240 5.899440 4.635147 3.406689 41 H 4.468823 3.733009 4.043209 2.677205 2.147321 42 H 2.751410 4.143595 6.477002 6.201794 7.348592 43 H 3.087668 4.117435 6.093186 6.141847 7.421122 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416018 2.790842 2.407698 1.386855 0.000000 31 C 3.721598 2.455544 1.437958 2.455465 3.722566 32 H 11.915060 13.234411 13.614910 12.740903 11.365905 33 H 11.059579 12.181607 12.161583 11.015674 9.766425 34 H 6.925203 8.204982 8.662636 7.960919 6.634076 35 H 8.108728 8.964724 8.854954 7.867168 6.880865 36 H 6.273140 7.337255 7.316512 6.226966 4.935269 37 H 2.908845 4.244463 5.283945 5.315350 4.317344 38 H 1.084479 2.132796 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156913 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084227 2.150279 41 H 3.394477 3.874153 3.393442 2.147254 1.083371 42 H 8.615763 9.730598 9.748926 8.657779 7.388426 43 H 8.523963 9.739838 9.983936 9.070074 7.753026 31 32 33 34 35 31 C 0.000000 32 H 15.027319 0.000000 33 H 13.451867 4.168927 0.000000 34 H 10.058735 5.528043 6.131054 0.000000 35 H 9.979467 7.856134 7.020210 4.186047 0.000000 36 H 8.635687 6.862974 4.858765 3.969441 5.130734 37 H 6.626204 9.746410 9.768502 4.951891 7.500233 38 H 4.586269 11.770378 11.275384 6.808457 8.466212 39 H 2.674214 14.048082 13.162869 8.981950 9.872006 40 H 2.674195 13.214986 11.195928 8.583445 8.043867 41 H 4.599857 10.737607 8.880317 6.245738 6.217467 42 H 11.057551 5.194271 2.568168 4.800001 6.248292 43 H 11.346427 4.809680 3.514616 4.755862 7.299964 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626541 2.240969 0.000000 39 H 8.338427 4.694439 2.459312 0.000000 40 H 6.546100 6.338430 4.959184 4.301994 0.000000 41 H 4.126930 4.792754 4.296607 4.958212 2.482293 42 H 2.485815 7.482432 8.850203 10.701417 8.920634 43 H 3.242096 6.968861 8.560630 10.613291 9.504439 41 42 43 41 H 0.000000 42 H 6.565422 0.000000 43 H 7.117838 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277853 0.0637785 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4061643557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001209 -0.000889 0.000594 Rot= 1.000000 0.000018 -0.000008 -0.000049 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3419 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2471 2414. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000000328 -0.000001550 2 9 0.000000755 0.000001700 -0.000000149 3 9 0.000000950 0.000001118 0.000000342 4 8 0.000000493 0.000001066 -0.000000758 5 1 0.000000190 0.000001227 -0.000000514 6 7 0.000001051 0.000003241 0.000000382 7 7 -0.000000283 0.000001029 -0.000000216 8 7 -0.000000352 0.000001827 0.000000198 9 7 0.000000042 -0.000000258 -0.000000359 10 7 -0.000000474 -0.000003722 0.000000795 11 6 0.000000698 0.000002708 0.000000604 12 6 0.000000272 0.000002070 -0.000000814 13 6 0.000000192 0.000001012 0.000000073 14 6 -0.000001203 -0.000000630 -0.000000128 15 6 0.000001719 0.000001564 0.000000207 16 6 -0.000000513 0.000001192 0.000000073 17 6 -0.000000573 0.000000728 0.000000599 18 6 0.000000634 0.000002021 0.000000420 19 6 -0.000001189 0.000001882 0.000001001 20 6 0.000000338 0.000000362 0.000001878 21 6 0.000000458 0.000000113 -0.000001249 22 6 -0.000000399 -0.000000230 0.000000313 23 6 -0.000000343 -0.000001081 -0.000001557 24 6 0.000000106 -0.000001007 -0.000000524 25 6 -0.000000455 -0.000001708 -0.000000156 26 6 -0.000000502 -0.000002216 -0.000000464 27 6 -0.000000420 -0.000002117 -0.000000110 28 6 -0.000000465 -0.000002741 0.000000550 29 6 -0.000000353 -0.000002396 0.000000751 30 6 -0.000000245 -0.000001260 0.000000569 31 6 -0.000000340 -0.000003488 -0.000000257 32 1 0.000000270 0.000002860 -0.000000512 33 1 0.000000271 0.000001834 0.000000918 34 1 0.000000187 0.000000975 -0.000000578 35 1 0.000000397 0.000000651 0.000001008 36 1 0.000000044 -0.000000087 0.000000719 37 1 -0.000000279 -0.000000950 -0.000001394 38 1 -0.000000304 -0.000001890 -0.000001126 39 1 -0.000000394 -0.000002783 -0.000000726 40 1 -0.000000302 -0.000002513 0.000001108 41 1 -0.000000137 -0.000001522 0.000000593 42 1 0.000000036 0.000000933 0.000000393 43 1 0.000000116 0.000000816 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001348 RMS 0.000000311 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 32 33 34 35 36 38 41 42 43 46 51 56 60 61 62 66 67 68 69 70 72 77 79 81 82 83 84 89 90 91 DE= -5.94D-09 DEPred=-6.20D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 3.39D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00145 0.00210 0.00303 0.00519 Eigenvalues --- 0.01131 0.01245 0.01556 0.01590 0.01716 Eigenvalues --- 0.01820 0.01884 0.01966 0.01989 0.02054 Eigenvalues --- 0.02071 0.02101 0.02149 0.02165 0.02184 Eigenvalues --- 0.02205 0.02209 0.02239 0.02292 0.02402 Eigenvalues --- 0.02455 0.02488 0.02552 0.02701 0.02804 Eigenvalues --- 0.03185 0.03458 0.04349 0.05194 0.05766 Eigenvalues --- 0.05966 0.06002 0.06654 0.06760 0.07388 Eigenvalues --- 0.07738 0.08418 0.09159 0.09744 0.12096 Eigenvalues --- 0.13060 0.14335 0.15356 0.15895 0.15958 Eigenvalues --- 0.15993 0.16006 0.16008 0.16043 0.16134 Eigenvalues --- 0.16400 0.16973 0.17980 0.19772 0.20929 Eigenvalues --- 0.22002 0.22340 0.22718 0.22882 0.23524 Eigenvalues --- 0.23923 0.24291 0.24653 0.24868 0.24911 Eigenvalues --- 0.25177 0.26058 0.27468 0.27879 0.28763 Eigenvalues --- 0.29730 0.30323 0.30837 0.32208 0.32599 Eigenvalues --- 0.33252 0.34097 0.34439 0.34818 0.35003 Eigenvalues --- 0.35052 0.35283 0.35401 0.35428 0.35451 Eigenvalues --- 0.35491 0.35649 0.35664 0.35702 0.35970 Eigenvalues --- 0.36176 0.36661 0.38669 0.40003 0.42340 Eigenvalues --- 0.42559 0.43993 0.45792 0.45869 0.46557 Eigenvalues --- 0.46706 0.47568 0.48039 0.49193 0.49906 Eigenvalues --- 0.51165 0.51767 0.52027 0.52218 0.53805 Eigenvalues --- 0.55481 0.56140 0.56941 0.59526 0.61286 Eigenvalues --- 0.64709 0.69033 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.15186414D-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: 0.92400 0.07600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 0.00001 0.00000 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71735 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 0.00000 -0.00000 -0.00000 -0.00000 1.96315 A19 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97948 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07531 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00860 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13766 0.00000 -0.00000 0.00000 -0.00000 3.13765 D3 -0.00905 -0.00000 -0.00000 -0.00000 -0.00001 -0.00906 D4 3.13169 0.00000 -0.00001 0.00000 -0.00001 3.13167 D5 -0.89807 0.00000 0.00001 0.00001 0.00001 -0.89806 D6 1.64435 -0.00000 0.00001 0.00002 0.00002 1.64437 D7 2.86390 0.00000 0.00001 0.00001 0.00002 2.86392 D8 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13456 D10 0.00551 0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13135 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D13 3.13372 0.00000 -0.00001 0.00001 0.00001 3.13373 D14 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00283 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 0.00000 0.00000 3.13427 D18 -3.13698 -0.00000 0.00001 -0.00002 -0.00001 -3.13699 D19 0.00012 -0.00000 0.00001 -0.00001 -0.00001 0.00011 D20 -0.82763 -0.00000 0.00000 -0.00000 0.00000 -0.82763 D21 -2.98090 0.00000 0.00000 -0.00000 0.00000 -2.98090 D22 1.22531 -0.00000 0.00000 -0.00000 0.00000 1.22532 D23 2.30585 -0.00000 -0.00000 0.00001 0.00001 2.30586 D24 0.15257 0.00000 -0.00000 0.00001 0.00001 0.15258 D25 -1.92440 0.00000 -0.00000 0.00002 0.00001 -1.92438 D26 -0.00557 0.00000 0.00001 -0.00000 0.00000 -0.00557 D27 -3.13537 0.00000 0.00001 0.00000 0.00001 -3.13536 D28 -0.00170 -0.00000 -0.00001 -0.00000 -0.00001 -0.00171 D29 -3.13783 -0.00000 0.00000 -0.00001 -0.00001 -3.13784 D30 1.20782 0.00000 0.00000 -0.00001 -0.00001 1.20781 D31 -1.29195 -0.00000 -0.00000 -0.00002 -0.00002 -1.29198 D32 -2.59604 0.00000 -0.00000 -0.00001 -0.00001 -2.59605 D33 -2.96637 0.00000 0.00000 -0.00001 -0.00001 -2.96638 D34 0.81704 -0.00000 -0.00000 -0.00002 -0.00003 0.81702 D35 -0.48705 -0.00000 -0.00000 -0.00001 -0.00001 -0.48706 D36 -0.86410 0.00000 0.00000 -0.00001 -0.00001 -0.86411 D37 2.91931 -0.00000 -0.00000 -0.00002 -0.00003 2.91929 D38 1.61523 0.00000 -0.00000 -0.00001 -0.00001 1.61521 D39 -0.03994 0.00000 0.00000 0.00000 0.00000 -0.03993 D40 -2.56013 -0.00000 -0.00001 0.00002 0.00001 -2.56012 D41 2.45093 0.00000 0.00000 0.00002 0.00002 2.45095 D42 -0.06926 0.00000 -0.00001 0.00003 0.00003 -0.06924 D43 0.07407 -0.00000 -0.00001 0.00001 0.00000 0.07407 D44 2.66948 -0.00000 -0.00000 -0.00001 -0.00002 2.66947 D45 -2.39735 -0.00000 -0.00000 0.00001 0.00000 -2.39734 D46 0.19807 -0.00000 -0.00000 -0.00001 -0.00001 0.19806 D47 -2.87006 -0.00000 -0.00001 0.00002 0.00000 -2.87005 D48 0.28662 -0.00000 -0.00002 0.00002 -0.00000 0.28661 D49 -0.28105 0.00000 -0.00001 0.00000 -0.00000 -0.28106 D50 2.87562 0.00000 -0.00001 0.00000 -0.00001 2.87561 D51 2.29944 0.00000 -0.00002 0.00002 0.00001 2.29944 D52 -0.82707 0.00000 -0.00002 0.00002 0.00000 -0.82707 D53 0.06209 0.00000 0.00003 -0.00001 0.00002 0.06211 D54 3.06651 -0.00000 0.00001 -0.00002 -0.00001 3.06651 D55 -2.48429 0.00000 0.00002 0.00001 0.00002 -2.48427 D56 0.52012 -0.00000 0.00000 -0.00000 0.00000 0.52013 D57 1.22937 0.00000 0.00003 -0.00001 0.00002 1.22939 D58 -2.04940 -0.00000 0.00001 -0.00002 -0.00000 -2.04940 D59 -0.20651 0.00000 0.00001 -0.00000 0.00001 -0.20651 D60 -2.55852 0.00000 0.00001 -0.00001 -0.00000 -2.55852 D61 2.32194 0.00000 -0.00000 0.00001 0.00001 2.32195 D62 -0.03007 0.00000 -0.00000 0.00001 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00001 3.13396 D64 -0.21001 0.00000 0.00001 -0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91639 0.00000 0.00001 -0.00000 0.00001 2.91640 D67 -2.83376 0.00000 0.00000 0.00000 0.00000 -2.83376 D68 0.50800 0.00000 0.00001 -0.00000 0.00001 0.50800 D69 0.50609 -0.00000 -0.00001 0.00000 -0.00001 0.50608 D70 -2.43534 -0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00001 0.00000 0.00001 -0.27035 D72 2.65605 -0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74677 -0.00000 -0.00002 -0.00001 -0.00003 2.74674 D74 -0.25208 0.00000 -0.00000 0.00000 -0.00000 -0.25209 D75 -0.11269 -0.00000 0.00000 -0.00003 -0.00003 -0.11271 D76 3.01567 -0.00000 -0.00000 -0.00003 -0.00003 3.01564 D77 1.20688 -0.00000 -0.00000 -0.00002 -0.00002 1.20685 D78 -1.94795 -0.00000 -0.00001 -0.00002 -0.00003 -1.94798 D79 -2.73000 -0.00000 -0.00000 -0.00001 -0.00001 -2.73001 D80 0.39836 -0.00000 -0.00001 -0.00001 -0.00002 0.39834 D81 0.00814 0.00000 0.00001 0.00000 0.00001 0.00815 D82 -3.13940 0.00000 -0.00000 0.00002 0.00001 -3.13939 D83 -3.13251 0.00000 0.00002 -0.00000 0.00002 -3.13249 D84 0.00314 0.00000 0.00001 0.00001 0.00002 0.00316 D85 -3.06034 0.00000 0.00011 0.00002 0.00013 -3.06021 D86 0.08258 -0.00000 0.00012 0.00001 0.00012 0.08270 D87 0.08745 0.00000 0.00013 0.00001 0.00013 0.08758 D88 -3.05282 -0.00000 0.00013 -0.00001 0.00012 -3.05269 D89 -3.13544 -0.00000 0.00001 -0.00002 -0.00001 -3.13545 D90 0.01177 -0.00000 0.00002 -0.00001 0.00001 0.01177 D91 0.00483 -0.00000 0.00001 -0.00000 0.00000 0.00483 D92 -3.13115 0.00000 0.00002 0.00000 0.00002 -3.13113 D93 3.13654 0.00000 -0.00001 0.00002 0.00001 3.13654 D94 -0.00394 0.00000 -0.00001 0.00001 0.00000 -0.00394 D95 -0.00375 0.00000 -0.00001 0.00000 -0.00000 -0.00376 D96 3.13895 -0.00000 -0.00000 -0.00000 -0.00001 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13360 -0.00000 -0.00001 -0.00000 -0.00002 3.13358 D100 -0.00530 -0.00000 -0.00001 -0.00000 -0.00001 -0.00531 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00001 0.00001 -3.14106 D103 3.13789 -0.00000 -0.00001 -0.00000 -0.00001 3.13788 D104 -0.00214 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00001 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00001 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-9.729172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646989 5.300922 7.296905 2 9 0 -1.111838 7.920805 3.842851 3 9 0 3.888519 9.620328 3.883645 4 8 0 3.115321 5.624541 4.903772 5 1 0 3.257254 5.387641 3.965635 6 7 0 5.256009 7.457474 0.950124 7 7 0 4.349313 6.053463 2.457864 8 7 0 4.951161 7.088717 3.082006 9 7 0 2.054267 7.542684 8.479332 10 7 0 -0.391011 9.413507 15.446511 11 6 0 4.555379 6.320543 1.180829 12 6 0 5.483261 7.914991 2.169703 13 6 0 4.939548 7.173760 4.534413 14 6 0 3.539849 6.927051 5.063282 15 6 0 2.419470 8.005368 4.927435 16 6 0 1.063622 7.509098 4.595368 17 6 0 0.117118 8.359768 4.155062 18 6 0 0.345479 9.791113 4.256586 19 6 0 1.633078 10.179840 4.202717 20 6 0 2.658665 9.344415 4.365305 21 6 0 3.075543 7.577851 6.296616 22 6 0 2.296299 6.917813 7.364842 23 6 0 1.009190 5.522537 8.872352 24 6 0 1.323817 6.765001 9.351224 25 6 0 0.953317 7.318350 10.667595 26 6 0 0.295742 6.536106 11.626592 27 6 0 -0.053229 7.070085 12.856657 28 6 0 0.257731 8.404743 13.144189 29 6 0 0.917656 9.195895 12.197711 30 6 0 1.260958 8.651188 10.969377 31 6 0 -0.101654 8.963470 14.419487 32 1 0 4.187244 5.673342 0.398032 33 1 0 6.011072 8.818795 2.437572 34 1 0 0.834599 6.458292 4.722769 35 1 0 -0.486043 10.427027 4.555259 36 1 0 3.702732 8.371914 6.689566 37 1 0 0.445279 4.733776 9.348292 38 1 0 0.056323 5.499092 11.418322 39 1 0 -0.561629 6.461257 13.595615 40 1 0 1.156190 10.228359 12.427202 41 1 0 1.771519 9.254491 10.228399 42 1 0 5.326021 8.148727 4.820257 43 1 0 5.584871 6.391860 4.943729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138619 0.000000 3 F 5.944078 5.281441 0.000000 4 O 2.826272 4.926181 4.195808 0.000000 5 H 3.701058 5.051828 4.280287 0.977940 0.000000 6 N 7.612974 7.009424 3.892752 4.855256 4.168038 7 N 5.593317 5.935430 3.868812 2.772936 1.977192 8 N 5.646161 6.166945 2.860225 2.972028 2.558082 9 N 2.567003 5.627090 5.366695 4.194012 5.144399 10 N 9.353228 11.721462 12.331140 11.738823 12.701494 11 C 6.848704 6.462551 4.317233 4.051974 3.211010 12 C 6.916541 6.804028 2.896373 4.281172 3.816802 13 C 4.688265 6.136417 2.741142 2.421633 2.518699 14 C 3.349073 4.910722 2.960888 1.379202 1.911667 15 C 3.677655 3.695080 2.419855 2.480545 2.911946 16 C 3.537607 2.338463 3.597761 2.802880 3.115953 17 C 4.644161 1.341826 3.985742 4.126894 4.327802 18 C 5.576673 2.406865 3.566705 5.044918 5.287121 19 C 5.777372 3.573137 2.345607 4.841412 5.065504 20 C 5.095842 4.064028 1.349320 3.786283 4.021705 21 C 2.868057 4.865464 3.264210 2.399378 3.203671 22 C 1.743719 5.002581 4.685881 2.898313 3.849607 23 C 1.714040 5.962074 7.068919 4.493976 5.398875 24 C 2.543265 6.132738 6.680195 4.928485 5.885564 25 C 3.989079 7.155763 7.741866 6.384740 7.345205 26 C 4.700823 8.030274 9.075996 7.346924 8.293358 27 C 6.077131 9.115540 10.126996 8.682032 9.635361 28 C 6.764205 9.414075 10.020875 9.154224 10.116614 29 C 6.302431 8.691857 8.839109 8.413432 9.367155 30 C 4.986016 7.546588 7.619114 7.027860 7.980497 31 C 8.197755 10.675807 11.285252 10.585188 11.547807 32 H 7.361117 6.708066 5.274224 4.631748 3.697878 33 H 7.418475 7.315535 2.690505 4.966968 4.657393 34 H 2.936948 2.588787 4.475380 2.435076 2.754778 35 H 6.192205 2.679606 4.498735 6.012916 6.305183 36 H 3.745121 5.611361 3.076726 3.328989 4.064989 37 H 2.444166 6.549171 8.099176 5.260831 6.108006 38 H 4.422168 8.038473 9.404343 7.198095 8.111777 39 H 6.774815 9.876710 11.140282 9.474607 10.415038 40 H 7.130250 9.173867 8.990422 9.035227 9.972218 41 H 4.923400 7.132159 6.698614 6.582856 7.508805 42 H 5.270584 6.515620 2.260368 3.356439 3.554402 43 H 4.715347 6.956689 3.797946 2.586320 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182138 6.613856 6.142410 0.000000 10 N 15.679928 14.229038 13.668374 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811360 15.412427 12 C 1.322247 2.198672 1.340954 7.190830 14.595419 13 C 3.609400 2.432180 1.454941 4.901360 12.349300 14 C 4.488276 2.864715 2.437907 3.775626 11.377415 15 C 4.915805 3.692290 3.264247 3.600475 10.978735 16 C 5.555770 4.181335 4.192844 4.008451 11.112607 17 C 6.123231 5.109892 5.112239 4.808272 11.351889 18 C 6.363322 5.765077 5.467622 5.080056 11.220491 19 C 5.578196 5.239221 4.671264 5.041966 11.450201 20 C 4.687239 4.162570 3.462740 4.531748 11.493408 21 C 5.775283 4.322298 3.753786 2.410081 9.955261 22 C 7.085176 5.388915 5.041844 1.300434 8.874880 23 C 9.194626 7.251480 7.177754 2.308169 7.766581 24 C 9.301620 7.561635 7.250208 1.377876 6.863508 25 C 10.628347 8.973986 8.577684 2.459861 5.388408 26 C 11.808477 10.036432 9.746192 3.743108 4.831444 27 C 13.042377 11.338024 10.981259 4.881174 3.508999 28 C 13.212695 11.681913 11.180686 5.072630 2.595989 29 C 12.179968 10.794247 10.188495 4.225084 3.509226 30 C 10.852226 9.419765 8.847007 2.838740 4.832687 31 C 14.573823 13.090443 12.553251 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564545 16.168054 33 H 2.153095 3.226285 2.128821 7.334005 14.511128 34 H 5.897464 4.200821 4.476116 4.095761 11.190802 35 H 7.401784 6.848927 6.548127 5.492809 10.938722 36 H 6.015818 4.868325 4.027364 2.570666 9.722538 37 H 10.054396 8.028764 8.069390 3.351701 7.732241 38 H 11.851378 9.951227 9.796965 4.099477 5.634630 39 H 13.955135 12.179209 11.887831 5.847114 3.488654 40 H 12.498385 11.270027 10.563704 4.858505 3.489132 41 H 10.072603 8.790496 8.116134 2.463628 5.650709 42 H 3.932005 3.305298 2.070184 4.945755 12.132658 43 H 4.146391 2.796541 2.086435 5.127383 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058645 3.622938 1.516484 0.000000 15 C 4.630097 4.123114 2.682691 1.560920 0.000000 16 C 5.026342 5.057846 3.890883 2.586392 1.481512 17 C 5.718624 5.738899 4.980598 3.820030 2.454177 18 C 6.263258 5.854205 5.294638 4.365502 2.817865 19 C 5.706648 4.907810 4.480991 3.867426 2.423212 20 C 4.783536 3.852566 3.153215 2.665953 1.471819 21 C 5.471930 4.789800 2.596760 1.469773 1.577295 22 C 6.610764 6.175805 3.881186 2.616043 2.671872 23 C 8.507162 8.406346 6.082102 4.783922 4.869878 24 C 8.797494 8.378407 6.036742 4.829442 4.723228 25 C 10.196530 9.648345 7.316206 6.184787 5.964147 26 C 11.282950 10.874026 8.501208 7.331720 7.179670 27 C 12.574818 12.065553 9.705581 8.582969 8.358323 28 C 12.881602 12.164924 9.877396 8.846295 8.505743 29 C 11.952923 11.092629 8.887675 7.932441 7.518625 30 C 10.587766 9.787957 7.558014 6.561094 6.185815 31 C 14.280585 13.503622 11.239727 10.244322 9.867781 32 H 1.080353 3.137430 4.463952 4.873957 5.392482 33 H 3.152731 1.080371 2.872464 4.071853 4.445299 34 H 5.138922 5.500016 4.171088 2.766597 2.224218 35 H 7.325703 6.901724 6.326233 5.358706 3.800652 36 H 5.939808 4.879367 2.758617 2.181504 2.210480 37 H 9.279990 9.329177 7.023205 5.722598 5.843349 38 H 11.212608 10.992051 8.604569 7.386512 7.348299 39 H 13.428719 13.007901 10.624311 9.478385 9.295621 40 H 12.381698 11.370642 9.270409 8.414737 7.923641 41 H 9.910422 8.972953 6.840126 5.934847 5.484558 42 H 4.145068 2.665483 1.087028 2.177605 2.912057 43 H 3.901840 3.166303 1.093320 2.117271 3.552948 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442434 2.733715 2.358430 1.332741 0.000000 21 C 2.635678 3.734960 4.063680 3.638057 2.650376 22 C 3.088543 4.138932 4.660773 4.591265 3.875168 23 C 4.716140 5.576603 6.321910 6.624590 6.135225 24 C 4.820742 5.567720 6.005817 6.185781 5.770146 25 C 6.076224 6.648073 6.898193 7.102454 6.836082 26 C 7.139641 7.692946 8.056956 8.377302 8.136111 27 C 8.347993 8.798299 9.029074 9.349057 9.199456 28 C 8.633307 8.990340 8.995510 9.219136 9.149659 29 C 7.788595 8.125526 7.983930 8.087020 8.024945 30 C 6.478527 6.915793 6.870160 6.947153 6.785861 31 C 9.999320 10.284491 10.206345 10.434138 10.433171 32 H 5.544786 6.156142 6.826686 6.427124 5.617169 33 H 5.554156 6.156230 6.029358 4.912740 3.902699 34 H 1.082994 2.110138 3.400626 3.841606 3.432886 35 H 3.304146 2.190324 1.088587 2.162420 3.331264 36 H 3.477790 4.390955 4.382313 3.706275 2.727273 37 H 5.538506 6.342330 7.177192 7.586001 7.140534 38 H 7.183835 7.806543 8.354371 8.744170 8.444154 39 H 9.205643 9.653449 9.956316 10.337848 10.192228 40 H 8.290994 8.543981 8.222372 8.238442 8.248210 41 H 5.939575 6.357908 6.163124 6.097891 5.930513 42 H 4.315988 5.255444 5.274557 4.259648 2.958283 43 H 4.670254 5.864383 6.283178 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020293 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955800 3.765195 2.422334 30 C 5.126351 4.131488 3.774833 2.485975 1.400777 31 C 8.831510 7.726766 6.621534 5.705482 4.230376 32 H 6.297327 7.325355 9.051899 9.463117 10.891661 33 H 5.004946 6.456877 8.791503 8.601570 9.775761 34 H 2.958418 3.054223 4.257365 4.664333 6.007891 35 H 4.882112 5.286754 6.702763 6.299786 7.006874 36 H 1.085501 2.132712 4.487613 3.914822 4.949142 37 H 4.931509 3.482868 1.080120 2.213078 2.945961 38 H 6.298318 4.843652 2.718542 2.735318 2.162842 39 H 8.231111 6.870132 5.065361 4.654247 3.406312 40 H 6.949331 6.155246 5.899435 4.635147 3.406689 41 H 4.468839 3.733016 4.043202 2.677205 2.147321 42 H 2.751397 4.143583 6.476988 6.201773 7.348567 43 H 3.087654 4.117417 6.093165 6.141810 7.421073 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915063 13.234419 13.614923 12.740919 11.365916 33 H 11.059555 12.181587 12.161579 11.015688 9.766441 34 H 6.925258 8.205039 8.662665 7.960912 6.634055 35 H 8.108897 8.964909 8.855086 7.867219 6.880882 36 H 6.273118 7.337235 7.316507 6.226978 4.935285 37 H 2.908850 4.244464 5.283939 5.315340 4.317334 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615710 9.730545 9.748894 8.657775 7.388428 43 H 8.523870 9.739743 9.983870 9.070048 7.753014 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451864 4.168927 0.000000 34 H 10.058769 5.528085 6.131066 0.000000 35 H 9.979617 7.856187 7.020222 4.186049 0.000000 36 H 8.635681 6.862976 4.858764 3.969436 5.130750 37 H 6.626196 9.746396 9.768494 4.951867 7.500242 38 H 4.586269 11.770373 11.275342 6.808540 8.466424 39 H 2.674212 14.048089 13.162837 8.982029 9.872238 40 H 2.674195 13.215007 11.195957 8.583421 8.043873 41 H 4.599858 10.737619 8.880350 6.245679 6.217391 42 H 11.057517 5.194268 2.568165 4.799994 6.248277 43 H 11.346354 4.809676 3.514610 4.755872 7.299965 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626503 2.240987 0.000000 39 H 8.338399 4.694444 2.459315 0.000000 40 H 6.546124 6.338417 4.959185 4.301993 0.000000 41 H 4.126968 4.792741 4.296607 4.958212 2.482294 42 H 2.485798 7.482422 8.850127 10.701349 8.920648 43 H 3.242069 6.968847 8.560505 10.613171 9.504437 41 42 43 41 H 0.000000 42 H 6.565455 0.000000 43 H 7.117869 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050477723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000153 0.000096 -0.000066 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2887 930. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000000339 -0.000000860 2 9 0.000000508 0.000001615 0.000000054 3 9 0.000000406 0.000001541 0.000001016 4 8 0.000000228 0.000000726 -0.000001134 5 1 0.000000045 0.000001368 -0.000000824 6 7 0.000000608 0.000002861 0.000000032 7 7 0.000000331 0.000001823 -0.000000669 8 7 0.000000126 0.000001819 0.000000190 9 7 -0.000000011 -0.000000847 -0.000000129 10 7 -0.000000482 -0.000003661 0.000000675 11 6 0.000000194 0.000002349 -0.000000009 12 6 0.000000319 0.000001636 -0.000000027 13 6 0.000000339 0.000000843 -0.000000126 14 6 -0.000000505 0.000001196 0.000000099 15 6 0.000000390 0.000000504 -0.000000489 16 6 0.000000150 0.000001287 -0.000000067 17 6 -0.000000216 0.000000871 -0.000000065 18 6 0.000000510 0.000001183 0.000001124 19 6 0.000000564 0.000001576 0.000001081 20 6 -0.000000399 0.000000693 0.000000730 21 6 0.000000476 0.000000328 0.000000521 22 6 0.000000061 0.000000032 -0.000000312 23 6 0.000000046 -0.000000888 -0.000001177 24 6 -0.000000473 -0.000001012 -0.000000254 25 6 -0.000000304 -0.000001665 -0.000000226 26 6 -0.000000270 -0.000002012 -0.000000660 27 6 -0.000000392 -0.000002415 -0.000000265 28 6 -0.000000378 -0.000002672 0.000000242 29 6 -0.000000313 -0.000002331 0.000000654 30 6 -0.000000301 -0.000001744 0.000000471 31 6 -0.000000524 -0.000003350 0.000000320 32 1 0.000000453 0.000002806 -0.000000724 33 1 0.000000278 0.000001887 0.000000862 34 1 0.000000155 0.000000941 -0.000000580 35 1 0.000000143 0.000001101 0.000001067 36 1 -0.000000038 0.000000020 0.000000515 37 1 -0.000000298 -0.000000947 -0.000001275 38 1 -0.000000392 -0.000001926 -0.000001065 39 1 -0.000000495 -0.000002849 -0.000000700 40 1 -0.000000294 -0.000002432 0.000001109 41 1 -0.000000165 -0.000001465 0.000000683 42 1 0.000000110 0.000000790 0.000000489 43 1 0.000000108 0.000000759 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000100 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 68 90 91 92 DE= -3.18D-12 DEPred=-9.73D-11 R= 3.27D-02 Trust test= 3.27D-02 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00166 0.00259 0.00277 0.00792 Eigenvalues --- 0.01093 0.01219 0.01521 0.01597 0.01788 Eigenvalues --- 0.01823 0.01921 0.01980 0.02006 0.02059 Eigenvalues --- 0.02097 0.02104 0.02149 0.02179 0.02186 Eigenvalues --- 0.02205 0.02209 0.02240 0.02283 0.02396 Eigenvalues --- 0.02485 0.02509 0.02553 0.02736 0.02886 Eigenvalues --- 0.03155 0.03549 0.04095 0.05190 0.05753 Eigenvalues --- 0.05976 0.06003 0.06653 0.06742 0.07426 Eigenvalues --- 0.07896 0.08297 0.08984 0.09945 0.12285 Eigenvalues --- 0.12581 0.13076 0.15527 0.15881 0.15959 Eigenvalues --- 0.15987 0.16000 0.16007 0.16057 0.16174 Eigenvalues --- 0.16458 0.16809 0.17856 0.19278 0.20979 Eigenvalues --- 0.22004 0.22043 0.22724 0.22871 0.23733 Eigenvalues --- 0.23893 0.24378 0.24637 0.24862 0.25033 Eigenvalues --- 0.25178 0.25994 0.27562 0.27772 0.28578 Eigenvalues --- 0.29420 0.30291 0.30697 0.32099 0.32496 Eigenvalues --- 0.33275 0.33653 0.34391 0.34674 0.34976 Eigenvalues --- 0.35045 0.35278 0.35362 0.35411 0.35429 Eigenvalues --- 0.35493 0.35612 0.35648 0.35707 0.35972 Eigenvalues --- 0.36171 0.36520 0.39161 0.39675 0.42155 Eigenvalues --- 0.42549 0.43650 0.45768 0.46004 0.46380 Eigenvalues --- 0.46621 0.47650 0.48065 0.49184 0.49470 Eigenvalues --- 0.51071 0.51818 0.52187 0.52411 0.54159 Eigenvalues --- 0.55270 0.55689 0.56748 0.59734 0.61029 Eigenvalues --- 0.64653 0.68273 1.29716 Eigenvalue 1 is 5.57D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50224 0.49912 0.48160 0.47849 0.06232 D83 D90 D4 D99 D78 1 0.06000 0.05922 -0.04958 -0.04769 -0.04410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.33271383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.61667. Iteration 1 RMS(Cart)= 0.00103654 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000079 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 0.00000 0.00001 0.00001 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00001 -0.00001 3.23906 R3 2.53568 -0.00000 0.00000 -0.00001 -0.00001 2.53568 R4 2.54984 0.00000 -0.00000 0.00001 0.00001 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00001 -0.00001 2.60630 R7 2.56106 0.00000 -0.00000 0.00001 0.00001 2.56107 R8 2.49868 -0.00000 0.00000 -0.00001 -0.00001 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00001 -0.00001 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00001 -0.00001 2.45746 R14 2.60381 0.00000 0.00000 0.00001 0.00001 2.60381 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 2.05418 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00002 0.00002 2.94973 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00001 2.78133 R25 2.98065 0.00000 0.00001 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00001 0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00001 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00001 0.00001 2.79270 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00001 0.00001 2.78778 R37 2.64831 -0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64709 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 -0.00000 0.00000 -0.00000 0.00000 2.71734 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 2.04727 A1 1.55365 0.00000 0.00000 -0.00001 -0.00001 1.55365 A2 1.87030 -0.00000 -0.00000 0.00001 0.00000 1.87031 A3 1.79478 -0.00000 0.00000 -0.00001 -0.00001 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00001 -0.00001 2.09745 A7 2.27353 0.00000 0.00000 0.00001 0.00001 2.27354 A8 1.94955 0.00000 0.00000 0.00001 0.00001 1.94956 A9 1.99859 0.00000 -0.00000 0.00001 0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00001 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00001 0.00001 2.21696 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00001 2.14200 A15 1.92410 0.00000 -0.00000 -0.00000 -0.00000 1.92409 A16 1.88819 0.00000 0.00000 0.00000 0.00001 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 0.00000 -0.00001 -0.00000 1.96314 A19 1.87327 0.00000 -0.00000 0.00001 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00001 0.00000 1.97949 A22 2.00579 -0.00000 -0.00000 0.00002 0.00002 2.00581 A23 2.00202 0.00000 -0.00000 0.00001 0.00001 2.00203 A24 2.11736 0.00000 0.00000 -0.00003 -0.00002 2.11734 A25 2.10852 -0.00000 0.00001 -0.00001 -0.00001 2.10852 A26 2.03195 0.00000 0.00000 -0.00001 -0.00001 2.03194 A27 2.14730 0.00000 -0.00000 0.00002 0.00002 2.14731 A28 1.94753 -0.00000 0.00000 -0.00000 0.00000 1.94753 A29 2.07652 0.00000 0.00000 -0.00003 -0.00002 2.07650 A30 2.10660 -0.00000 -0.00001 0.00003 0.00002 2.10662 A31 2.10011 0.00000 -0.00000 0.00001 0.00001 2.10011 A32 2.08540 -0.00000 0.00000 -0.00001 -0.00001 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10967 0.00000 -0.00000 0.00001 0.00001 2.10968 A35 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08172 -0.00000 -0.00000 -0.00001 -0.00001 2.08171 A37 2.01753 0.00000 0.00000 0.00001 0.00002 2.01755 A38 2.06528 -0.00000 0.00000 -0.00002 -0.00002 2.06527 A39 2.18090 -0.00000 -0.00000 0.00000 -0.00000 2.18090 A40 2.15339 -0.00000 -0.00000 -0.00002 -0.00002 2.15337 A41 2.06065 0.00000 -0.00000 -0.00000 -0.00001 2.06065 A42 2.12901 -0.00000 0.00000 -0.00002 -0.00001 2.12900 A43 2.08499 0.00000 0.00000 0.00002 0.00002 2.08501 A44 2.18385 0.00000 0.00000 -0.00001 -0.00001 2.18384 A45 2.03214 0.00000 -0.00000 0.00002 0.00002 2.03215 A46 2.12844 0.00000 -0.00000 -0.00001 -0.00001 2.12843 A47 1.93509 0.00000 -0.00000 0.00001 0.00001 1.93510 A48 1.94949 -0.00000 0.00000 -0.00001 -0.00000 1.94949 A49 1.99286 -0.00000 -0.00000 0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00001 -0.00001 2.19238 A51 2.09787 -0.00000 -0.00000 0.00001 0.00001 2.09788 A52 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A53 2.10001 0.00000 -0.00000 -0.00003 -0.00004 2.09998 A54 2.25102 -0.00000 0.00000 0.00002 0.00002 2.25104 A55 1.99650 -0.00000 -0.00000 -0.00002 -0.00002 1.99649 A56 2.07839 0.00000 -0.00000 -0.00001 -0.00001 2.07838 A57 2.20828 0.00000 0.00000 0.00003 0.00003 2.20831 A58 2.11658 0.00000 0.00000 0.00002 0.00002 2.11660 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00001 -0.00002 2.07913 A61 2.10661 -0.00000 0.00000 0.00001 0.00001 2.10662 A62 2.10124 0.00000 0.00000 0.00002 0.00002 2.10126 A63 2.07532 -0.00000 -0.00000 -0.00002 -0.00003 2.07529 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10227 -0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09379 A67 2.10001 0.00000 -0.00000 -0.00001 -0.00001 2.10000 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 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 0.00001 0.00001 2.10618 A74 2.07832 -0.00000 0.00000 -0.00001 -0.00001 2.07831 A75 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00001 0.00001 3.14164 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00001 0.00002 3.13767 D3 -0.00906 0.00000 0.00000 0.00002 0.00003 -0.00903 D4 3.13167 -0.00000 0.00001 0.00018 0.00019 3.13186 D5 -0.89806 -0.00000 -0.00001 0.00004 0.00003 -0.89803 D6 1.64437 -0.00000 -0.00001 0.00003 0.00001 1.64439 D7 2.86392 0.00000 -0.00001 0.00003 0.00002 2.86394 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00000 -0.00001 -0.00001 3.13455 D10 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13135 0.00000 0.00000 0.00002 0.00002 -3.13132 D12 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D13 3.13373 0.00000 -0.00000 0.00004 0.00004 3.13376 D14 0.00508 0.00000 -0.00000 0.00001 0.00001 0.00509 D15 -3.13623 -0.00000 -0.00000 0.00002 0.00002 -3.13622 D16 -0.00283 0.00000 0.00000 0.00001 0.00001 -0.00282 D17 3.13427 -0.00000 -0.00000 -0.00001 -0.00001 3.13425 D18 -3.13699 -0.00000 0.00000 -0.00005 -0.00005 -3.13703 D19 0.00011 -0.00000 0.00000 -0.00008 -0.00007 0.00004 D20 -0.82763 -0.00000 -0.00000 -0.00002 -0.00002 -0.82764 D21 -2.98090 -0.00000 -0.00000 -0.00001 -0.00001 -2.98091 D22 1.22532 -0.00000 -0.00000 -0.00002 -0.00002 1.22530 D23 2.30586 -0.00000 -0.00001 0.00005 0.00005 2.30590 D24 0.15258 0.00000 -0.00001 0.00006 0.00005 0.15263 D25 -1.92438 0.00000 -0.00001 0.00005 0.00005 -1.92434 D26 -0.00557 -0.00000 -0.00000 -0.00003 -0.00003 -0.00560 D27 -3.13536 -0.00000 -0.00001 -0.00004 -0.00004 -3.13540 D28 -0.00171 0.00000 0.00001 0.00005 0.00005 -0.00166 D29 -3.13784 0.00000 0.00001 -0.00003 -0.00002 -3.13786 D30 1.20781 -0.00000 0.00001 0.00000 0.00001 1.20782 D31 -1.29198 -0.00000 0.00001 -0.00001 0.00001 -1.29197 D32 -2.59605 -0.00000 0.00001 0.00002 0.00003 -2.59603 D33 -2.96638 -0.00000 0.00001 0.00000 0.00001 -2.96637 D34 0.81702 0.00000 0.00002 -0.00001 0.00001 0.81702 D35 -0.48706 -0.00000 0.00001 0.00002 0.00003 -0.48703 D36 -0.86411 -0.00000 0.00001 0.00001 0.00001 -0.86410 D37 2.91929 0.00000 0.00002 -0.00001 0.00001 2.91930 D38 1.61521 -0.00000 0.00001 0.00002 0.00003 1.61524 D39 -0.03993 0.00000 -0.00000 0.00003 0.00003 -0.03991 D40 -2.56012 0.00000 -0.00001 0.00003 0.00002 -2.56010 D41 2.45095 0.00000 -0.00001 0.00004 0.00003 2.45097 D42 -0.06924 -0.00000 -0.00002 0.00003 0.00002 -0.06922 D43 0.07407 -0.00000 -0.00000 -0.00003 -0.00003 0.07404 D44 2.66947 0.00000 0.00001 -0.00003 -0.00003 2.66944 D45 -2.39734 0.00000 -0.00000 -0.00004 -0.00004 -2.39738 D46 0.19806 0.00000 0.00001 -0.00005 -0.00004 0.19802 D47 -2.87005 -0.00000 -0.00000 0.00002 0.00001 -2.87004 D48 0.28661 -0.00000 0.00000 0.00001 0.00001 0.28663 D49 -0.28106 0.00000 0.00000 0.00002 0.00003 -0.28103 D50 2.87561 0.00000 0.00000 0.00002 0.00002 2.87564 D51 2.29944 -0.00000 -0.00000 0.00003 0.00003 2.29947 D52 -0.82707 -0.00000 -0.00000 0.00003 0.00003 -0.82704 D53 0.06211 -0.00000 -0.00001 -0.00002 -0.00003 0.06208 D54 3.06651 0.00000 0.00000 -0.00004 -0.00003 3.06647 D55 -2.48427 -0.00000 -0.00002 -0.00002 -0.00003 -2.48430 D56 0.52013 0.00000 -0.00000 -0.00003 -0.00003 0.52009 D57 1.22939 -0.00000 -0.00001 -0.00000 -0.00002 1.22937 D58 -2.04940 0.00000 0.00000 -0.00002 -0.00002 -2.04942 D59 -0.20651 -0.00000 -0.00000 0.00000 0.00000 -0.20651 D60 -2.55852 -0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32195 -0.00000 -0.00001 0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00001 0.00001 -0.03006 D63 3.13396 0.00000 0.00000 -0.00001 -0.00000 3.13395 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00001 0.00000 2.91640 D67 -2.83376 0.00000 -0.00000 -0.00000 -0.00000 -2.83376 D68 0.50800 -0.00000 -0.00000 0.00000 -0.00000 0.50800 D69 0.50608 0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 0.00000 0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00000 -0.00000 -0.00001 -0.27035 D72 2.65605 0.00000 -0.00000 -0.00001 -0.00001 2.65604 D73 2.74674 0.00000 0.00002 0.00001 0.00002 2.74676 D74 -0.25209 -0.00000 0.00000 0.00002 0.00003 -0.25206 D75 -0.11271 0.00000 0.00002 0.00015 0.00016 -0.11255 D76 3.01564 0.00000 0.00002 0.00016 0.00018 3.01582 D77 1.20685 -0.00000 0.00001 0.00015 0.00016 1.20702 D78 -1.94798 -0.00000 0.00002 0.00016 0.00018 -1.94780 D79 -2.73001 -0.00000 0.00001 0.00015 0.00016 -2.72985 D80 0.39834 -0.00000 0.00001 0.00016 0.00017 0.39851 D81 0.00815 -0.00000 -0.00001 -0.00004 -0.00005 0.00810 D82 -3.13939 -0.00000 -0.00001 0.00003 0.00003 -3.13936 D83 -3.13249 -0.00000 -0.00001 -0.00022 -0.00023 -3.13272 D84 0.00316 0.00000 -0.00001 -0.00014 -0.00015 0.00301 D85 -3.06021 0.00000 -0.00008 -0.00175 -0.00183 -3.06204 D86 0.08270 -0.00000 -0.00008 -0.00174 -0.00182 0.08088 D87 0.08758 -0.00000 -0.00008 -0.00183 -0.00191 0.08567 D88 -3.05269 -0.00000 -0.00008 -0.00182 -0.00190 -3.05459 D89 -3.13545 -0.00000 0.00000 -0.00010 -0.00009 -3.13554 D90 0.01177 -0.00000 -0.00000 -0.00022 -0.00023 0.01155 D91 0.00483 0.00000 -0.00000 -0.00010 -0.00011 0.00473 D92 -3.13113 -0.00000 -0.00001 -0.00023 -0.00024 -3.13137 D93 3.13654 0.00000 -0.00000 0.00008 0.00008 3.13662 D94 -0.00394 0.00000 -0.00000 0.00007 0.00006 -0.00388 D95 -0.00376 0.00000 0.00000 0.00009 0.00009 -0.00367 D96 3.13894 -0.00000 0.00000 0.00007 0.00007 3.13902 D97 -0.00246 -0.00000 0.00000 0.00005 0.00005 -0.00241 D98 -3.14136 -0.00000 -0.00000 -0.00001 -0.00001 -3.14137 D99 3.13358 0.00000 0.00001 0.00017 0.00018 3.13377 D100 -0.00531 -0.00000 0.00001 0.00011 0.00012 -0.00519 D101 -0.00103 0.00000 -0.00000 0.00002 0.00002 -0.00101 D102 -3.14106 0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D103 3.13788 0.00000 0.00000 0.00008 0.00008 3.13796 D104 -0.00215 0.00000 0.00000 0.00005 0.00005 -0.00209 D105 0.00209 0.00000 -0.00000 -0.00004 -0.00004 0.00205 D106 -3.14066 0.00000 -0.00000 -0.00003 -0.00003 -3.14070 D107 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00002 -0.00002 0.00032 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00003 -0.00002 -3.14011 D112 0.00038 0.00000 -0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.005984 0.000006 NO RMS Displacement 0.001037 0.000004 NO Predicted change in Energy=-2.406342D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647776 5.300684 7.297170 2 9 0 -1.111988 7.919913 3.843181 3 9 0 3.888039 9.620463 3.883499 4 8 0 3.115727 5.624555 4.903872 5 1 0 3.257657 5.387632 3.965743 6 7 0 5.255766 7.457742 0.949978 7 7 0 4.349437 6.053633 2.457854 8 7 0 4.951107 7.089050 3.081899 9 7 0 2.054331 7.542720 8.479325 10 7 0 -0.391138 9.413736 15.446367 11 6 0 4.555373 6.320683 1.180794 12 6 0 5.482993 7.915373 2.169515 13 6 0 4.939599 7.174140 4.534303 14 6 0 3.539991 6.927156 5.063292 15 6 0 2.419393 8.005260 4.927472 16 6 0 1.063615 7.508698 4.595555 17 6 0 0.116904 8.359141 4.155259 18 6 0 0.344993 9.790541 4.256654 19 6 0 1.632508 10.179538 4.202662 20 6 0 2.658268 9.344323 4.365250 21 6 0 3.075645 7.577930 6.296622 22 6 0 2.296588 6.917787 7.364924 23 6 0 1.009867 5.522309 8.872567 24 6 0 1.324063 6.764942 9.351289 25 6 0 0.953383 7.318365 10.667582 26 6 0 0.294052 6.536728 11.625870 27 6 0 -0.054955 7.070761 12.855900 28 6 0 0.257681 8.404882 13.144105 29 6 0 0.919287 9.195448 12.198313 30 6 0 1.262629 8.650686 10.970014 31 6 0 -0.101751 8.963660 14.419368 32 1 0 4.187315 5.673369 0.398055 33 1 0 6.010623 8.819305 2.437312 34 1 0 0.834815 6.457856 4.723058 35 1 0 -0.486642 10.426303 4.555340 36 1 0 3.702704 8.372130 6.689508 37 1 0 0.446337 4.733353 9.348631 38 1 0 0.053156 5.500171 11.417044 39 1 0 -0.564727 6.462401 13.594299 40 1 0 1.159090 10.227505 12.428310 41 1 0 1.774481 9.253540 10.229567 42 1 0 5.325886 8.149199 4.820086 43 1 0 5.585121 6.392389 4.943590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138745 0.000000 3 F 5.944107 5.281454 0.000000 4 O 2.826243 4.926186 4.195819 0.000000 5 H 3.701038 5.051858 4.280304 0.977938 0.000000 6 N 7.612971 7.009458 3.892761 4.855267 4.168049 7 N 5.593290 5.935427 3.868801 2.772932 1.977188 8 N 5.646127 6.166928 2.860197 2.972027 2.558080 9 N 2.567002 5.626871 5.366666 4.194017 5.144397 10 N 9.353276 11.721137 12.331018 11.738833 12.701494 11 C 6.848691 6.462571 4.317233 4.051973 3.211011 12 C 6.916526 6.804039 2.896369 4.281180 3.816809 13 C 4.688216 6.136410 2.741134 2.421632 2.518690 14 C 3.349045 4.910718 2.960903 1.379197 1.911664 15 C 3.677716 3.695081 2.419851 2.480563 2.911973 16 C 3.537696 2.338463 3.597769 2.802895 3.115992 17 C 4.644280 1.341823 3.985755 4.126902 4.327830 18 C 5.576809 2.406866 3.566699 5.044928 5.287140 19 C 5.777493 3.573148 2.345602 4.841436 5.065531 20 C 5.095907 4.064029 1.349323 3.786298 4.021725 21 C 2.868058 4.865449 3.264212 2.399382 3.203675 22 C 1.743723 5.002531 4.685882 2.898313 3.849606 23 C 1.714036 5.962004 7.068912 4.493955 5.398853 24 C 2.543275 6.132500 6.680171 4.928495 5.885565 25 C 3.989097 7.155423 7.741811 6.384753 7.345206 26 C 4.700852 8.028723 9.075817 7.347051 8.293426 27 C 6.077166 9.114137 10.126804 8.682136 9.635415 28 C 6.764249 9.413734 10.020776 9.154239 10.116619 29 C 6.302467 8.692601 8.839132 8.413352 9.367105 30 C 4.986044 7.547489 7.619182 7.027768 7.980443 31 C 8.197801 10.675473 11.285138 10.585200 11.547809 32 H 7.361110 6.708089 5.274224 4.631746 3.697879 33 H 7.418446 7.315528 2.690479 4.966968 4.657392 34 H 2.937006 2.588791 4.475390 2.435086 2.754827 35 H 6.192361 2.679593 4.498731 6.012929 6.305205 36 H 3.745099 5.611358 3.076746 3.328994 4.064996 37 H 2.444138 6.549238 8.099186 5.260776 6.107952 38 H 4.422214 8.035927 9.404118 7.198349 8.111929 39 H 6.774850 9.874621 11.140022 9.474769 10.415125 40 H 7.130286 9.175359 8.990520 9.035084 9.972131 41 H 4.923421 7.134156 6.698830 6.582666 7.508698 42 H 5.270529 6.515607 2.260357 3.356434 3.554395 43 H 4.715278 6.956687 3.797939 2.586320 2.717133 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182143 6.613849 6.142420 0.000000 10 N 15.679883 14.229013 13.668350 7.617132 0.000000 11 C 1.355260 1.320836 2.088347 7.811347 15.412382 12 C 1.322244 2.198673 1.340954 7.190848 14.595386 13 C 3.609401 2.432174 1.454940 4.901410 12.349319 14 C 4.488290 2.864708 2.437903 3.775631 11.377395 15 C 4.915816 3.692280 3.264224 3.600398 10.978617 16 C 5.555804 4.181341 4.192833 4.008284 11.112407 17 C 6.123255 5.109882 5.112216 4.808088 11.351625 18 C 6.363313 5.765044 5.467576 5.079910 11.220229 19 C 5.578182 5.239193 4.671223 5.041884 11.450000 20 C 4.687245 4.162553 3.462709 4.531680 11.493252 21 C 5.775290 4.322288 3.753772 2.410086 9.955230 22 C 7.085183 5.388905 5.041836 1.300430 8.874871 23 C 9.194616 7.251453 7.177734 2.308160 7.766651 24 C 9.301628 7.561633 7.250223 1.377879 6.863527 25 C 10.628347 8.973983 8.577701 2.459856 5.388423 26 C 11.808536 10.036535 9.746417 3.743173 4.831445 27 C 13.042411 11.338104 10.981443 4.881214 3.508998 28 C 13.212671 11.681901 11.180682 5.072618 2.595990 29 C 12.179890 10.794141 10.188301 4.225010 3.509233 30 C 10.852161 9.419658 8.846804 2.838647 4.832693 31 C 14.573786 13.090423 12.553236 6.477027 1.158033 32 H 2.151788 2.100870 3.128986 8.564521 16.168001 33 H 2.153097 3.226282 2.128814 7.334019 14.511079 34 H 5.897517 4.200847 4.476121 4.095569 11.190600 35 H 7.401773 6.848894 6.548083 5.492654 10.938413 36 H 6.015838 4.868325 4.027362 2.570700 9.722503 37 H 10.054366 8.028707 8.069336 3.351698 7.732382 38 H 11.851528 9.951455 9.797403 4.099623 5.634610 39 H 13.955203 12.179348 11.888130 5.847180 3.488648 40 H 12.498258 11.269850 10.563365 4.858396 3.489140 41 H 10.072487 8.790297 8.115733 2.463447 5.650715 42 H 3.932018 3.305297 2.070185 4.945798 12.132653 43 H 4.146371 2.796526 2.086433 5.127491 12.456024 11 12 13 14 15 11 C 0.000000 12 C 2.093104 0.000000 13 C 3.481672 2.537109 0.000000 14 C 4.058645 3.622950 1.516486 0.000000 15 C 4.630099 4.123112 2.682681 1.560928 0.000000 16 C 5.026365 5.057861 3.890878 2.586389 1.481512 17 C 5.718633 5.738905 4.980591 3.820030 2.454180 18 C 6.263237 5.854183 5.294624 4.365507 2.817865 19 C 5.706627 4.907786 4.480987 3.867449 2.423225 20 C 4.783531 3.852560 3.153211 2.665969 1.471817 21 C 5.471925 4.789802 2.596755 1.469772 1.577292 22 C 6.610758 6.175810 3.881191 2.616038 2.671863 23 C 8.507137 8.406337 6.082094 4.783900 4.869864 24 C 8.797484 8.378429 6.036795 4.829449 4.723165 25 C 10.196512 9.648364 7.316271 6.184793 5.964048 26 C 11.282958 10.874208 8.501630 7.331847 7.179289 27 C 12.574810 12.065698 9.705938 8.583065 8.357970 28 C 12.881570 12.164914 9.877437 8.846286 8.505630 29 C 11.952871 11.092466 8.887387 7.932324 7.518776 30 C 10.587725 9.787796 7.557690 6.560969 6.186032 31 C 14.280546 13.503599 11.239755 10.244306 9.867664 32 H 1.080353 3.137425 4.463944 4.873956 5.392484 33 H 3.152729 1.080371 2.872461 4.071856 4.445279 34 H 5.138969 5.500045 4.171084 2.766583 2.224215 35 H 7.325681 6.901701 6.326223 5.358714 3.800654 36 H 5.939816 4.879384 2.758622 2.181514 2.210486 37 H 9.279943 9.329140 7.023147 5.722552 5.843369 38 H 11.212672 10.992412 8.605325 7.386778 7.347727 39 H 13.428723 13.008141 10.624862 9.478544 9.295120 40 H 12.381624 11.370355 9.269878 8.414540 7.923970 41 H 9.910363 8.972635 6.839437 5.934601 5.485100 42 H 4.145070 2.665498 1.087028 2.177604 2.912036 43 H 3.901815 3.166291 1.093321 2.117277 3.552949 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416212 1.453001 0.000000 19 C 2.758875 2.369208 1.346079 0.000000 20 C 2.442433 2.733718 2.358421 1.332743 0.000000 21 C 2.635657 3.734953 4.063690 3.638087 2.650386 22 C 3.088496 4.138897 4.660770 4.591288 3.875169 23 C 4.716085 5.576557 6.321907 6.624611 6.135219 24 C 4.820582 5.567533 6.005675 6.185706 5.770086 25 C 6.076010 6.647801 6.897956 7.102304 6.835973 26 C 7.138787 7.691722 8.055758 8.376488 8.135644 27 C 8.347233 8.797193 9.027968 9.348292 9.199011 28 C 8.633098 8.990065 8.995247 9.218946 9.149517 29 C 7.788959 8.126127 7.984604 8.087494 8.025154 30 C 6.479003 6.916543 6.870992 6.947752 6.786152 31 C 9.999115 10.284220 10.206080 10.433940 10.433020 32 H 5.544812 6.156151 6.826663 6.427101 5.617163 33 H 5.554151 6.156218 6.029317 4.912696 3.902675 34 H 1.082994 2.110137 3.400625 3.841620 3.432885 35 H 3.304138 2.190317 1.088588 2.162423 3.331258 36 H 3.477779 4.390962 4.382338 3.706324 2.727302 37 H 5.538529 6.342395 7.177301 7.586101 7.140572 38 H 7.182474 7.804569 8.352463 8.742891 8.443454 39 H 9.204544 9.651824 9.954683 10.336720 10.191590 40 H 8.291748 8.545192 8.223725 8.239400 8.248665 41 H 5.940698 6.359616 6.165021 6.099279 5.931233 42 H 4.315972 5.255432 5.274539 4.259640 2.958273 43 H 4.670256 5.864382 6.283173 5.524004 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477833 0.000000 23 C 3.889538 2.424045 0.000000 24 C 3.613859 2.216937 1.368222 0.000000 25 C 4.865867 3.587786 2.539899 1.475231 0.000000 26 C 6.101003 4.723453 3.020284 2.507334 1.401424 27 C 7.285740 5.975280 4.404373 3.778560 2.422146 28 C 7.450691 6.306149 5.207787 4.267555 2.792434 29 C 6.488158 5.517820 4.955880 3.765202 2.422342 30 C 5.126249 4.131426 3.774906 2.485975 1.400777 31 C 8.831483 7.726759 6.621601 5.705500 4.230390 32 H 6.297321 7.325346 9.051869 9.463094 10.891626 33 H 5.004936 6.456872 8.791487 8.601589 9.775778 34 H 2.958376 3.054140 4.257265 4.664138 6.007653 35 H 4.882129 5.286758 6.702771 6.299630 7.006601 36 H 1.085502 2.132713 4.487604 3.914852 4.949168 37 H 4.931495 3.482854 1.080118 2.213090 2.946017 38 H 6.298512 4.843790 2.718484 2.735361 2.162853 39 H 8.231209 6.870197 5.065360 4.654266 3.406318 40 H 6.949175 6.155161 5.899529 4.635150 3.406696 41 H 4.468641 3.732896 4.043287 2.677194 2.147316 42 H 2.751380 4.143577 6.476972 6.201819 7.348625 43 H 3.087665 4.117445 6.093180 6.141924 7.421220 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407563 1.400243 0.000000 29 C 2.790592 2.428140 1.399014 0.000000 30 C 2.416010 2.790834 2.407698 1.386855 0.000000 31 C 3.721598 2.455542 1.437957 2.455470 3.722570 32 H 11.914978 13.234329 13.614881 12.740924 11.365937 33 H 11.059789 12.181774 12.161559 11.015459 9.766212 34 H 6.924410 8.204295 8.662449 7.961217 6.634455 35 H 8.107445 8.963555 8.854775 7.868080 6.881919 36 H 6.273378 7.337435 7.316494 6.226733 4.935007 37 H 2.908809 4.244492 5.284065 5.315512 4.317489 38 H 1.084477 2.132780 3.385545 3.875002 3.404175 39 H 2.148892 1.084067 2.156909 3.408902 3.874879 40 H 3.874795 3.409072 2.155657 1.084226 2.150280 41 H 3.394467 3.874144 3.393441 2.147253 1.083370 42 H 8.616154 9.730920 9.748917 8.657424 7.388043 43 H 8.524618 9.740395 9.983997 9.069628 7.752524 31 32 33 34 35 31 C 0.000000 32 H 15.027286 0.000000 33 H 13.451826 4.168925 0.000000 34 H 10.058560 5.528139 6.131073 0.000000 35 H 9.979305 7.856161 7.020181 4.186042 0.000000 36 H 8.635655 6.862983 4.858768 3.969402 5.130781 37 H 6.626332 9.746351 9.768450 4.951843 7.500384 38 H 4.586252 11.770276 11.275800 6.807173 8.464109 39 H 2.674206 14.047965 13.163152 8.980960 9.870227 40 H 2.674199 13.215042 11.195555 8.584073 8.045595 41 H 4.599860 10.737691 8.879904 6.246636 6.219718 42 H 11.057523 5.194269 2.568174 4.799977 6.248262 43 H 11.346467 4.809651 3.514599 4.755873 7.299966 36 37 38 39 40 36 H 0.000000 37 H 5.560176 0.000000 38 H 6.626987 2.240744 0.000000 39 H 8.338715 4.694418 2.459289 0.000000 40 H 6.545704 6.338624 4.959178 4.301986 0.000000 41 H 4.126372 4.792923 4.296609 4.958203 2.482295 42 H 2.485791 7.482361 8.850927 10.701936 8.920013 43 H 3.242082 6.968779 8.561793 10.614155 9.503626 41 42 43 41 H 0.000000 42 H 6.564643 0.000000 43 H 7.116791 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277849 0.0637781 0.0619064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4083299490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001489 -0.001071 0.000715 Rot= 1.000000 0.000022 -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 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2384 2004. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1788 1298. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 0.000000697 0.000001783 -0.000000419 2 9 -0.000001237 0.000000934 -0.000000202 3 9 -0.000000010 0.000000797 0.000001658 4 8 -0.000001513 0.000000356 0.000000489 5 1 -0.000000056 0.000001245 -0.000003136 6 7 -0.000002304 -0.000000277 0.000000420 7 7 0.000000410 0.000003526 0.000000088 8 7 0.000001917 -0.000000680 -0.000000453 9 7 0.000000440 -0.000000675 0.000000757 10 7 -0.000000525 -0.000003912 0.000000111 11 6 0.000001115 0.000003008 -0.000004519 12 6 0.000000086 0.000004275 0.000003733 13 6 -0.000000570 0.000000986 0.000000893 14 6 0.000003635 0.000006732 0.000000152 15 6 -0.000004558 -0.000002411 0.000000294 16 6 0.000001267 -0.000000183 -0.000000487 17 6 0.000003461 0.000005280 -0.000000431 18 6 -0.000001404 -0.000000275 0.000002033 19 6 -0.000001300 -0.000001253 0.000002698 20 6 0.000003399 0.000002477 -0.000002110 21 6 0.000000600 -0.000000480 0.000003525 22 6 -0.000000373 -0.000000972 -0.000003523 23 6 -0.000001673 -0.000001842 0.000001833 24 6 -0.000000540 -0.000000978 -0.000001981 25 6 -0.000000561 -0.000002062 0.000000147 26 6 -0.000001335 -0.000002364 0.000001268 27 6 -0.000000163 -0.000003862 -0.000001964 28 6 -0.000000566 -0.000001863 0.000000678 29 6 -0.000000442 -0.000002604 0.000000338 30 6 0.000000324 -0.000000033 0.000000806 31 6 -0.000000051 -0.000003024 0.000000284 32 1 0.000000814 0.000002350 -0.000000772 33 1 0.000001076 0.000001716 0.000000090 34 1 0.000000116 0.000000827 -0.000000266 35 1 0.000000743 0.000001637 0.000000459 36 1 0.000000269 -0.000000146 -0.000000874 37 1 -0.000000414 -0.000001657 -0.000001562 38 1 -0.000000096 -0.000001960 -0.000001371 39 1 -0.000000501 -0.000003122 -0.000000657 40 1 -0.000000152 -0.000002042 0.000000871 41 1 -0.000000230 -0.000001158 0.000000984 42 1 0.000000447 0.000000663 0.000000247 43 1 -0.000000242 0.000001243 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002469 RMS 0.000000759 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= 1.20D-09 DEPred=-2.41D-10 R=-4.98D+00 Trust test=-4.98D+00 RLast= 3.81D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00118 0.00233 0.00330 0.00746 Eigenvalues --- 0.01077 0.01309 0.01563 0.01597 0.01785 Eigenvalues --- 0.01823 0.01901 0.01997 0.02002 0.02059 Eigenvalues --- 0.02098 0.02144 0.02150 0.02184 0.02205 Eigenvalues --- 0.02208 0.02211 0.02247 0.02296 0.02374 Eigenvalues --- 0.02493 0.02528 0.02554 0.02789 0.02893 Eigenvalues --- 0.03236 0.03603 0.04251 0.05174 0.05771 Eigenvalues --- 0.05929 0.06008 0.06742 0.06847 0.07443 Eigenvalues --- 0.07918 0.08272 0.09136 0.10042 0.12434 Eigenvalues --- 0.12835 0.13494 0.15490 0.15870 0.15964 Eigenvalues --- 0.15996 0.16006 0.16009 0.16048 0.16182 Eigenvalues --- 0.16441 0.16929 0.17874 0.19432 0.21080 Eigenvalues --- 0.21990 0.22132 0.22773 0.22884 0.23762 Eigenvalues --- 0.23935 0.24360 0.24645 0.24888 0.25027 Eigenvalues --- 0.25344 0.26010 0.27489 0.27728 0.28780 Eigenvalues --- 0.29684 0.30013 0.30484 0.32015 0.32512 Eigenvalues --- 0.33380 0.33868 0.34377 0.34691 0.34985 Eigenvalues --- 0.35051 0.35279 0.35412 0.35420 0.35437 Eigenvalues --- 0.35485 0.35627 0.35657 0.35715 0.35970 Eigenvalues --- 0.36183 0.36624 0.39722 0.39981 0.42114 Eigenvalues --- 0.42560 0.43232 0.45820 0.46082 0.46523 Eigenvalues --- 0.46810 0.47632 0.48105 0.49124 0.50494 Eigenvalues --- 0.50953 0.51869 0.52209 0.52651 0.54268 Eigenvalues --- 0.55462 0.56308 0.56601 0.59768 0.61025 Eigenvalues --- 0.64632 0.68849 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.28420991D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07974 0.92026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095320 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000067 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 -0.00001 3.29515 R2 3.23906 0.00000 0.00001 -0.00000 0.00001 3.23907 R3 2.53568 0.00000 0.00001 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00001 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60630 0.00000 0.00001 0.00000 0.00001 2.60631 R7 2.56107 -0.00000 -0.00001 0.00000 -0.00001 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00001 -0.00000 0.00001 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94973 -0.00000 -0.00001 -0.00001 -0.00002 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98065 0.00000 0.00001 0.00001 0.00001 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00001 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79270 0.00000 -0.00001 -0.00000 -0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00001 -0.00000 -0.00001 2.78778 R37 2.64831 0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 0.00001 0.00000 0.00001 1.55365 A2 1.87031 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00001 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00001 -0.00000 0.00001 2.09745 A7 2.27354 -0.00000 -0.00001 0.00000 -0.00001 2.27353 A8 1.94956 0.00000 -0.00001 0.00000 -0.00001 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15960 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21696 -0.00000 -0.00001 0.00000 -0.00001 2.21695 A14 2.14200 0.00000 0.00001 -0.00000 0.00001 2.14201 A15 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00581 -0.00000 -0.00002 0.00000 -0.00002 2.00580 A23 2.00203 -0.00000 -0.00001 0.00000 -0.00001 2.00202 A24 2.11734 0.00000 0.00002 -0.00000 0.00002 2.11736 A25 2.10852 0.00000 0.00001 -0.00000 0.00000 2.10852 A26 2.03194 0.00000 0.00001 0.00001 0.00002 2.03196 A27 2.14731 -0.00000 -0.00001 0.00000 -0.00001 2.14730 A28 1.94753 0.00000 -0.00000 -0.00000 -0.00000 1.94753 A29 2.07650 0.00000 0.00002 -0.00000 0.00002 2.07651 A30 2.10662 -0.00000 -0.00002 -0.00000 -0.00002 2.10660 A31 2.10011 -0.00000 -0.00001 -0.00000 -0.00001 2.10011 A32 2.08539 0.00000 0.00001 -0.00000 0.00000 2.08539 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00001 0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 0.00001 -0.00000 0.00000 2.08172 A37 2.01755 -0.00000 -0.00002 -0.00000 -0.00002 2.01753 A38 2.06527 0.00000 0.00001 -0.00000 0.00001 2.06528 A39 2.18090 -0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15337 0.00000 0.00002 0.00000 0.00002 2.15339 A41 2.06065 0.00000 0.00001 0.00000 0.00001 2.06066 A42 2.12900 0.00000 0.00001 0.00000 0.00001 2.12901 A43 2.08501 -0.00000 -0.00002 -0.00000 -0.00002 2.08499 A44 2.18384 0.00000 0.00001 0.00000 0.00001 2.18385 A45 2.03215 -0.00000 -0.00001 0.00000 -0.00001 2.03214 A46 2.12843 -0.00000 0.00001 -0.00000 0.00001 2.12844 A47 1.93510 0.00000 -0.00001 0.00000 -0.00001 1.93509 A48 1.94949 0.00000 0.00000 0.00000 0.00000 1.94949 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00001 0.00000 0.00001 2.19238 A51 2.09788 -0.00000 -0.00001 -0.00000 -0.00001 2.09787 A52 1.93216 -0.00000 -0.00001 0.00000 -0.00001 1.93215 A53 2.09998 0.00000 0.00003 0.00000 0.00003 2.10001 A54 2.25104 0.00000 -0.00002 -0.00000 -0.00002 2.25102 A55 1.99649 0.00000 0.00002 -0.00000 0.00002 1.99650 A56 2.07838 -0.00000 0.00001 -0.00000 0.00001 2.07839 A57 2.20831 -0.00000 -0.00003 0.00000 -0.00003 2.20828 A58 2.11660 -0.00000 -0.00002 0.00000 -0.00002 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07913 0.00000 0.00001 -0.00000 0.00001 2.07914 A61 2.10662 -0.00000 -0.00001 -0.00000 -0.00001 2.10661 A62 2.10126 -0.00000 -0.00002 0.00000 -0.00002 2.10125 A63 2.07529 0.00000 0.00002 -0.00000 0.00002 2.07531 A64 2.08712 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10000 0.00000 0.00001 0.00000 0.00001 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09229 -0.00000 -0.00001 0.00000 -0.00001 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10252 A73 2.10618 -0.00000 -0.00001 0.00000 -0.00001 2.10617 A74 2.07831 0.00000 0.00001 -0.00000 0.00001 2.07832 A75 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14164 -0.00000 -0.00001 0.00000 -0.00001 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 -0.00000 0.00861 D2 3.13767 -0.00000 -0.00001 0.00000 -0.00001 3.13766 D3 -0.00903 0.00000 -0.00003 0.00000 -0.00002 -0.00906 D4 3.13186 0.00000 -0.00017 -0.00000 -0.00017 3.13169 D5 -0.89803 -0.00000 -0.00003 0.00000 -0.00002 -0.89806 D6 1.64439 -0.00000 -0.00001 0.00000 -0.00001 1.64437 D7 2.86394 -0.00000 -0.00002 0.00001 -0.00001 2.86393 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13455 0.00000 0.00001 0.00000 0.00001 3.13457 D10 0.00551 -0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13132 -0.00000 -0.00002 0.00000 -0.00002 -3.13134 D12 -0.00131 0.00000 0.00001 -0.00000 0.00001 -0.00130 D13 3.13376 -0.00000 -0.00004 0.00000 -0.00003 3.13373 D14 0.00509 -0.00000 -0.00001 0.00000 -0.00001 0.00508 D15 -3.13622 -0.00000 -0.00002 -0.00000 -0.00002 -3.13623 D16 -0.00282 -0.00000 -0.00001 0.00000 -0.00001 -0.00283 D17 3.13425 0.00000 0.00001 -0.00000 0.00001 3.13427 D18 -3.13703 0.00000 0.00004 -0.00000 0.00004 -3.13699 D19 0.00004 0.00000 0.00007 -0.00001 0.00006 0.00010 D20 -0.82764 0.00000 0.00002 -0.00001 0.00001 -0.82764 D21 -2.98091 -0.00000 0.00001 -0.00001 0.00000 -2.98091 D22 1.22530 0.00000 0.00002 -0.00001 0.00001 1.22531 D23 2.30590 -0.00000 -0.00004 -0.00000 -0.00005 2.30586 D24 0.15263 -0.00000 -0.00005 -0.00000 -0.00005 0.15258 D25 -1.92434 -0.00000 -0.00004 -0.00000 -0.00004 -1.92438 D26 -0.00560 -0.00000 0.00003 -0.00000 0.00002 -0.00557 D27 -3.13540 0.00000 0.00004 -0.00000 0.00004 -3.13537 D28 -0.00166 0.00000 -0.00005 0.00000 -0.00004 -0.00170 D29 -3.13786 -0.00000 0.00002 0.00000 0.00002 -3.13784 D30 1.20782 -0.00000 -0.00001 -0.00001 -0.00002 1.20781 D31 -1.29197 0.00000 -0.00001 -0.00001 -0.00001 -1.29198 D32 -2.59603 -0.00000 -0.00002 -0.00001 -0.00003 -2.59606 D33 -2.96637 -0.00000 -0.00001 -0.00001 -0.00002 -2.96639 D34 0.81702 0.00000 -0.00001 -0.00001 -0.00001 0.81701 D35 -0.48703 -0.00000 -0.00002 -0.00001 -0.00003 -0.48707 D36 -0.86410 -0.00000 -0.00001 -0.00001 -0.00002 -0.86411 D37 2.91930 0.00000 -0.00001 -0.00001 -0.00001 2.91928 D38 1.61524 -0.00000 -0.00003 -0.00001 -0.00004 1.61520 D39 -0.03991 0.00000 -0.00003 0.00001 -0.00001 -0.03992 D40 -2.56010 0.00000 -0.00002 -0.00000 -0.00002 -2.56012 D41 2.45097 -0.00000 -0.00002 0.00001 -0.00001 2.45096 D42 -0.06922 -0.00000 -0.00002 -0.00001 -0.00002 -0.06924 D43 0.07404 0.00000 0.00002 -0.00001 0.00001 0.07406 D44 2.66944 0.00000 0.00002 0.00000 0.00002 2.66947 D45 -2.39738 -0.00000 0.00004 -0.00000 0.00003 -2.39735 D46 0.19802 0.00000 0.00003 0.00000 0.00004 0.19806 D47 -2.87004 0.00000 -0.00001 -0.00003 -0.00004 -2.87008 D48 0.28663 0.00000 -0.00001 -0.00003 -0.00004 0.28659 D49 -0.28103 -0.00000 -0.00002 -0.00001 -0.00004 -0.28107 D50 2.87564 -0.00000 -0.00002 -0.00001 -0.00003 2.87561 D51 2.29947 -0.00000 -0.00003 -0.00003 -0.00006 2.29942 D52 -0.82704 -0.00000 -0.00002 -0.00003 -0.00005 -0.82710 D53 0.06208 0.00000 0.00003 0.00003 0.00006 0.06214 D54 3.06647 0.00000 0.00003 0.00003 0.00006 3.06654 D55 -2.48430 -0.00000 0.00003 0.00001 0.00004 -2.48426 D56 0.52009 0.00000 0.00003 0.00002 0.00005 0.52014 D57 1.22937 -0.00000 0.00002 0.00003 0.00005 1.22942 D58 -2.04942 0.00000 0.00002 0.00003 0.00005 -2.04937 D59 -0.20651 -0.00000 -0.00000 0.00001 0.00001 -0.20650 D60 -2.55851 -0.00000 -0.00001 0.00001 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00001 -0.00001 2.32194 D62 -0.03006 -0.00000 -0.00001 -0.00001 -0.00001 -0.03007 D63 3.13395 0.00000 0.00000 0.00000 0.00001 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83376 -0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 -0.00000 0.00000 0.00000 0.00001 0.50801 D69 0.50608 0.00000 0.00001 0.00001 0.00001 0.50609 D70 -2.43535 0.00000 0.00001 0.00000 0.00001 -2.43534 D71 -0.27035 -0.00000 0.00001 -0.00000 0.00000 -0.27035 D72 2.65604 0.00000 0.00001 -0.00000 0.00001 2.65605 D73 2.74676 0.00000 -0.00002 -0.00000 -0.00003 2.74674 D74 -0.25206 -0.00000 -0.00002 -0.00001 -0.00003 -0.25209 D75 -0.11255 0.00000 -0.00015 0.00001 -0.00014 -0.11269 D76 3.01582 0.00000 -0.00017 0.00001 -0.00015 3.01566 D77 1.20702 -0.00000 -0.00015 0.00000 -0.00015 1.20687 D78 -1.94780 -0.00000 -0.00016 0.00001 -0.00016 -1.94796 D79 -2.72985 0.00000 -0.00015 0.00000 -0.00014 -2.72999 D80 0.39851 -0.00000 -0.00016 0.00000 -0.00016 0.39836 D81 0.00810 -0.00000 0.00005 -0.00000 0.00004 0.00814 D82 -3.13936 0.00000 -0.00002 -0.00000 -0.00002 -3.13939 D83 -3.13272 -0.00000 0.00021 -0.00000 0.00021 -3.13251 D84 0.00301 0.00000 0.00014 0.00000 0.00014 0.00315 D85 -3.06204 0.00000 0.00169 0.00000 0.00169 -3.06035 D86 0.08088 0.00000 0.00168 0.00000 0.00168 0.08256 D87 0.08567 0.00000 0.00176 -0.00000 0.00176 0.08743 D88 -3.05459 0.00000 0.00175 -0.00000 0.00175 -3.05285 D89 -3.13554 -0.00000 0.00009 -0.00000 0.00009 -3.13546 D90 0.01155 0.00000 0.00021 -0.00000 0.00021 0.01175 D91 0.00473 -0.00000 0.00010 -0.00000 0.00010 0.00482 D92 -3.13137 0.00000 0.00022 -0.00000 0.00022 -3.13115 D93 3.13662 0.00000 -0.00007 0.00000 -0.00007 3.13655 D94 -0.00388 0.00000 -0.00006 0.00000 -0.00006 -0.00393 D95 -0.00367 -0.00000 -0.00008 0.00000 -0.00008 -0.00375 D96 3.13902 -0.00000 -0.00007 -0.00000 -0.00007 3.13895 D97 -0.00241 0.00000 -0.00005 -0.00000 -0.00005 -0.00246 D98 -3.14137 0.00000 0.00001 -0.00000 0.00001 -3.14136 D99 3.13377 -0.00000 -0.00017 -0.00000 -0.00017 3.13360 D100 -0.00519 -0.00000 -0.00011 -0.00000 -0.00011 -0.00530 D101 -0.00101 -0.00000 -0.00002 0.00000 -0.00002 -0.00103 D102 -3.14107 0.00000 0.00001 0.00000 0.00001 -3.14106 D103 3.13796 -0.00000 -0.00008 0.00000 -0.00008 3.13789 D104 -0.00209 0.00000 -0.00005 0.00000 -0.00005 -0.00214 D105 0.00205 -0.00000 0.00004 -0.00000 0.00004 0.00208 D106 -3.14070 0.00000 0.00003 0.00000 0.00003 -3.14067 D107 -3.14108 -0.00000 0.00001 -0.00000 0.00001 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00032 0.00000 0.00001 -0.00000 0.00001 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14011 0.00000 0.00002 -0.00000 0.00002 -3.14009 D112 0.00037 -0.00000 0.00001 -0.00000 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.005500 0.000006 NO RMS Displacement 0.000953 0.000004 NO Predicted change in Energy=-1.186060D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647064 5.300895 7.296925 2 9 0 -1.111866 7.920755 3.842942 3 9 0 3.888467 9.620341 3.883610 4 8 0 3.115359 5.624540 4.903768 5 1 0 3.257291 5.387641 3.965632 6 7 0 5.255994 7.457483 0.950101 7 7 0 4.349341 6.053463 2.457858 8 7 0 4.951159 7.088741 3.081987 9 7 0 2.054276 7.542682 8.479325 10 7 0 -0.391035 9.413537 15.446481 11 6 0 4.555396 6.320535 1.180820 12 6 0 5.483236 7.915019 2.169674 13 6 0 4.939555 7.173793 4.534394 14 6 0 3.539865 6.927058 5.063274 15 6 0 2.419470 8.005353 4.927433 16 6 0 1.063621 7.509067 4.595393 17 6 0 0.117093 8.359729 4.155125 18 6 0 0.345438 9.791077 4.256666 19 6 0 1.633030 10.179822 4.202761 20 6 0 2.658632 9.344408 4.365307 21 6 0 3.075562 7.577851 6.296613 22 6 0 2.296332 6.917805 7.364845 23 6 0 1.009251 5.522514 8.872365 24 6 0 1.323838 6.764994 9.351222 25 6 0 0.953318 7.318351 10.667584 26 6 0 0.295602 6.536157 11.626525 27 6 0 -0.053375 7.070144 12.856585 28 6 0 0.257716 8.404760 13.144168 29 6 0 0.917776 9.195864 12.197743 30 6 0 1.261084 8.651150 10.969415 31 6 0 -0.101676 8.963494 14.419461 32 1 0 4.187278 5.673315 0.398030 33 1 0 6.011020 8.818842 2.437534 34 1 0 0.834619 6.458255 4.722786 35 1 0 -0.486084 10.426974 4.555375 36 1 0 3.702740 8.371926 6.689558 37 1 0 0.445369 4.733738 9.348315 38 1 0 0.056066 5.499179 11.418213 39 1 0 -0.561886 6.461355 13.595498 40 1 0 1.156409 10.228297 12.427273 41 1 0 1.771749 9.254415 10.228478 42 1 0 5.326008 8.148771 4.820229 43 1 0 5.584899 6.391909 4.943710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138615 0.000000 3 F 5.944092 5.281437 0.000000 4 O 2.826276 4.926194 4.195813 0.000000 5 H 3.701063 5.051857 4.280288 0.977940 0.000000 6 N 7.612977 7.009479 3.892758 4.855253 4.168032 7 N 5.593320 5.935488 3.868824 2.772934 1.977188 8 N 5.646161 6.166975 2.860230 2.972025 2.558077 9 N 2.567003 5.627028 5.366705 4.194016 5.144402 10 N 9.353232 11.721353 12.331136 11.738829 12.701498 11 C 6.848708 6.462620 4.317244 4.051970 3.211004 12 C 6.916543 6.804059 2.896375 4.281168 3.816797 13 C 4.688264 6.136429 2.741151 2.421634 2.518698 14 C 3.349074 4.910727 2.960896 1.379202 1.911668 15 C 3.677662 3.695080 2.419856 2.480543 2.911946 16 C 3.537613 2.338464 3.597759 2.802885 3.115965 17 C 4.644156 1.341825 3.985741 4.126903 4.327824 18 C 5.576660 2.406866 3.566704 5.044921 5.287139 19 C 5.777368 3.573136 2.345607 4.841415 5.065517 20 C 5.095847 4.064026 1.349320 3.786285 4.021709 21 C 2.868059 4.865453 3.264225 2.399380 3.203673 22 C 1.743720 5.002551 4.685893 2.898316 3.849610 23 C 1.714040 5.962029 7.068929 4.493980 5.398880 24 C 2.543266 6.132666 6.680203 4.928492 5.885569 25 C 3.989080 7.155670 7.741871 6.384747 7.345210 26 C 4.700826 8.030083 9.075991 7.346941 8.293370 27 C 6.077134 9.115355 10.126989 8.682047 9.635371 28 C 6.764209 9.413969 10.020874 9.154230 10.116619 29 C 6.302434 8.691838 8.839118 8.413430 9.367154 30 C 4.986018 7.546587 7.619127 7.027857 7.980496 31 C 8.197759 10.675699 11.285249 10.585194 11.547811 32 H 7.361123 6.708154 5.274236 4.631745 3.697873 33 H 7.418473 7.315548 2.690496 4.966963 4.657386 34 H 2.936962 2.588790 4.475376 2.435079 2.754784 35 H 6.192181 2.679607 4.498736 6.012914 6.305199 36 H 3.745120 5.611346 3.076749 3.328992 4.064992 37 H 2.444165 6.549137 8.099186 5.260834 6.108009 38 H 4.422172 8.038210 9.404335 7.198124 8.111797 39 H 6.774818 9.876471 11.140270 9.474627 10.415052 40 H 7.130253 9.173906 8.990436 9.035219 9.972213 41 H 4.923401 7.132248 6.698638 6.582843 7.508797 42 H 5.270583 6.515620 2.260376 3.356439 3.554401 43 H 4.715345 6.956703 3.797955 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613861 6.142414 0.000000 10 N 15.679928 14.229041 13.668374 7.617147 0.000000 11 C 1.355257 1.320838 2.088350 7.811365 15.412429 12 C 1.322247 2.198672 1.340954 7.190834 14.595419 13 C 3.609401 2.432179 1.454941 4.901366 12.349304 14 C 4.488279 2.864719 2.437907 3.775628 11.377414 15 C 4.915812 3.692300 3.264246 3.600467 10.978720 16 C 5.555791 4.181363 4.192854 4.008423 11.112568 17 C 6.123278 5.109942 5.112263 4.808217 11.351803 18 C 6.363379 5.765129 5.467647 5.079986 11.220379 19 C 5.578244 5.239263 4.671285 5.041919 11.450121 20 C 4.687260 4.162593 3.462748 4.531733 11.493376 21 C 5.775290 4.322305 3.753787 2.410081 9.955256 22 C 7.085181 5.388920 5.041845 1.300434 8.874879 23 C 9.194629 7.251483 7.177756 2.308168 7.766587 24 C 9.301625 7.561641 7.250212 1.377877 6.863509 25 C 10.628352 8.973992 8.577688 2.459861 5.388409 26 C 11.808487 10.036446 9.746214 3.743114 4.831444 27 C 13.042385 11.338037 10.981278 4.881177 3.508999 28 C 13.212698 11.681918 11.180688 5.072629 2.595989 29 C 12.179966 10.794244 10.188482 4.225078 3.509226 30 C 10.852225 9.419762 8.846993 2.838733 4.832687 31 C 14.573825 13.090447 12.553253 6.477041 1.158032 32 H 2.151788 2.100872 3.128988 8.564552 16.168058 33 H 2.153095 3.226284 2.128820 7.334005 14.511123 34 H 5.897471 4.200836 4.476118 4.095745 11.190781 35 H 7.401847 6.848979 6.548151 5.492718 10.938569 36 H 6.015827 4.868332 4.027367 2.570669 9.722533 37 H 10.054398 8.028766 8.069390 3.351700 7.732252 38 H 11.851396 9.951251 9.797005 4.099489 5.634629 39 H 13.955145 12.179227 11.887859 5.847120 3.488654 40 H 12.498379 11.270018 10.563679 4.858496 3.489131 41 H 10.072598 8.790485 8.116103 2.463613 5.650709 42 H 3.932006 3.305298 2.070184 4.945761 12.132661 43 H 4.146388 2.796535 2.086435 5.127392 12.455932 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123112 2.682685 1.560915 0.000000 16 C 5.026372 5.057856 3.890886 2.586393 1.481512 17 C 5.718684 5.738926 4.980606 3.820032 2.454177 18 C 6.263325 5.854237 5.294641 4.365499 2.817862 19 C 5.706703 4.907837 4.480993 3.867425 2.423211 20 C 4.783563 3.852576 3.153216 2.665954 1.471819 21 C 5.471937 4.789802 2.596758 1.469774 1.577298 22 C 6.610769 6.175807 3.881187 2.616044 2.671872 23 C 8.507165 8.406348 6.082105 4.783923 4.869876 24 C 8.797499 8.378412 6.036751 4.829445 4.723220 25 C 10.196534 9.648350 7.316215 6.184790 5.964135 26 C 11.282956 10.874045 8.501247 7.331733 7.179637 27 C 12.574823 12.065568 9.705615 8.582979 8.358291 28 C 12.881605 12.164926 9.877403 8.846295 8.505729 29 C 11.952925 11.092618 8.887655 7.932432 7.518631 30 C 10.587769 9.787946 7.557991 6.561085 6.185827 31 C 14.280588 13.503623 11.239733 10.244322 9.867766 32 H 1.080353 3.137429 4.463951 4.873963 5.392498 33 H 3.152730 1.080371 2.872463 4.071850 4.445289 34 H 5.138937 5.500016 4.171089 2.766597 2.224218 35 H 7.325775 6.901758 6.326230 5.358697 3.800647 36 H 5.939817 4.879374 2.758617 2.181507 2.210484 37 H 9.279991 9.329177 7.023205 5.722599 5.843350 38 H 11.212619 10.992085 8.604636 7.386538 7.348252 39 H 13.428725 13.007925 10.624360 9.478401 9.295578 40 H 12.381697 11.370621 9.270368 8.414720 7.923661 41 H 9.910423 8.972929 6.840072 5.934826 5.484595 42 H 4.145068 2.665484 1.087028 2.177605 2.912048 43 H 3.901834 3.166303 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635676 3.734949 4.063659 3.638044 2.650377 22 C 3.088532 4.138904 4.660735 4.591241 3.875164 23 C 4.716125 5.576566 6.321863 6.624561 6.135219 24 C 4.820713 5.567660 6.005743 6.185733 5.770130 25 C 6.076187 6.647997 6.898098 7.102391 6.836059 26 C 7.139554 7.692795 8.056787 8.377188 8.136060 27 C 8.347912 8.798153 9.028905 9.348942 9.199406 28 C 8.633267 8.990255 8.995402 9.219061 9.149631 29 C 7.788600 8.125511 7.983894 8.086996 8.024943 30 C 6.478542 6.915793 6.870141 6.947142 6.785867 31 C 9.999280 10.284405 10.206234 10.434060 10.433141 32 H 5.544824 6.156216 6.826768 6.427190 5.617202 33 H 5.554154 6.156239 6.029370 4.912748 3.902695 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331263 36 H 3.477787 4.390941 4.382286 3.706258 2.727275 37 H 5.538498 6.342302 7.177155 7.585980 7.140531 38 H 7.183710 7.806338 8.354153 8.744025 8.444088 39 H 9.205535 9.653263 9.956107 10.337706 10.192162 40 H 8.291029 8.544013 8.222388 8.238453 8.248226 41 H 5.939642 6.357985 6.163190 6.097941 5.930552 42 H 4.315984 5.255442 5.274548 4.259639 2.958276 43 H 4.670259 5.864391 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539877 1.475228 0.000000 26 C 6.100923 4.723399 3.020293 2.507317 1.401423 27 C 7.285687 5.975244 4.404355 3.778545 2.422140 28 C 7.450707 6.306153 5.207730 4.267538 2.792420 29 C 6.488247 5.517869 4.955806 3.765196 2.422335 30 C 5.126341 4.131482 3.774839 2.485975 1.400777 31 C 8.831506 7.726765 6.621539 5.705483 4.230377 32 H 6.297337 7.325363 9.051903 9.463123 10.891666 33 H 5.004944 6.456876 8.791502 8.601572 9.775763 34 H 2.958420 3.054221 4.257360 4.664316 6.007868 35 H 4.882083 5.286703 6.702698 6.299688 7.006748 36 H 1.085501 2.132712 4.487613 3.914825 4.949144 37 H 4.931509 3.482867 1.080120 2.213079 2.945964 38 H 6.298334 4.843664 2.718538 2.735322 2.162843 39 H 8.231119 6.870138 5.065361 4.654249 3.406313 40 H 6.949316 6.155238 5.899443 4.635147 3.406690 41 H 4.468821 3.733006 4.043209 2.677204 2.147321 42 H 2.751394 4.143584 6.476992 6.201782 7.348577 43 H 3.087649 4.117419 6.093171 6.141823 7.421090 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915063 13.234419 13.614928 12.740927 11.365926 33 H 11.059575 12.181603 12.161578 11.015669 9.766422 34 H 6.925188 8.204976 8.662642 7.960930 6.634081 35 H 8.108678 8.964688 8.854939 7.867163 6.880847 36 H 6.273139 7.337251 7.316505 6.226958 4.935263 37 H 2.908846 4.244466 5.283948 5.315353 4.317346 38 H 1.084479 2.132796 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615752 9.730581 9.748901 8.657750 7.388401 43 H 8.523936 9.739801 9.983885 9.070017 7.752978 31 32 33 34 35 31 C 0.000000 32 H 15.027339 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058747 5.528107 6.131058 0.000000 35 H 9.979466 7.856278 7.020235 4.186049 0.000000 36 H 8.635678 6.862988 4.858766 3.969439 5.130712 37 H 6.626206 9.746399 9.768492 4.951868 7.500188 38 H 4.586267 11.770372 11.275381 6.808430 8.466146 39 H 2.674211 14.048086 13.162865 8.981941 9.871966 40 H 2.674195 13.215018 11.195923 8.583466 8.043882 41 H 4.599858 10.737633 8.880313 6.245749 6.217460 42 H 11.057522 5.194269 2.568165 4.799991 6.248262 43 H 11.346367 4.809669 3.514612 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626543 2.240967 0.000000 39 H 8.338424 4.694442 2.459312 0.000000 40 H 6.546089 6.338433 4.959184 4.301992 0.000000 41 H 4.126920 4.792754 4.296607 4.958211 2.482294 42 H 2.485798 7.482423 8.850199 10.701403 8.920600 43 H 3.242063 6.968849 8.560616 10.613257 9.504373 41 42 43 41 H 0.000000 42 H 6.565392 0.000000 43 H 7.117783 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4055102256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.001373 0.000985 -0.000655 Rot= 1.000000 -0.000020 0.000008 0.000054 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2995 2919. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 0.000000030 0.000000006 -0.000001106 2 9 0.000000041 0.000001389 -0.000000113 3 9 0.000000171 0.000001131 0.000000969 4 8 -0.000000004 0.000000912 -0.000000345 5 1 0.000000174 0.000001279 -0.000001144 6 7 0.000000208 0.000002225 0.000000216 7 7 0.000000296 0.000002095 -0.000000546 8 7 0.000000418 0.000001413 0.000000029 9 7 -0.000000264 -0.000000600 -0.000000099 10 7 -0.000000530 -0.000003767 0.000000579 11 6 0.000000465 0.000002572 -0.000000825 12 6 0.000000212 0.000002153 0.000000522 13 6 0.000000087 0.000001007 0.000000053 14 6 0.000000283 0.000000743 -0.000000216 15 6 -0.000000082 0.000001051 0.000000082 16 6 0.000000303 0.000000874 -0.000000110 17 6 0.000000441 0.000001655 0.000000325 18 6 -0.000000019 0.000000869 0.000000744 19 6 0.000000057 0.000001561 0.000001063 20 6 0.000000684 0.000000848 0.000001131 21 6 -0.000000033 0.000000086 0.000000143 22 6 -0.000000051 -0.000000321 -0.000000403 23 6 -0.000000341 -0.000000864 -0.000000822 24 6 0.000000009 -0.000001090 -0.000000500 25 6 -0.000000252 -0.000001658 -0.000000115 26 6 -0.000000416 -0.000002036 -0.000000393 27 6 -0.000000347 -0.000002684 -0.000000540 28 6 -0.000000441 -0.000002688 0.000000283 29 6 -0.000000339 -0.000002331 0.000000589 30 6 -0.000000233 -0.000001565 0.000000406 31 6 -0.000000419 -0.000003089 0.000000471 32 1 0.000000398 0.000002786 -0.000000707 33 1 0.000000394 0.000001854 0.000000757 34 1 0.000000096 0.000001076 -0.000000579 35 1 0.000000294 0.000001131 0.000001026 36 1 0.000000038 0.000000035 0.000000369 37 1 -0.000000255 -0.000001069 -0.000001410 38 1 -0.000000358 -0.000001934 -0.000001107 39 1 -0.000000499 -0.000002873 -0.000000679 40 1 -0.000000278 -0.000002368 0.000001094 41 1 -0.000000185 -0.000001457 0.000000740 42 1 0.000000174 0.000000838 0.000000442 43 1 0.000000073 0.000000805 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 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 0.000000396 RMS 0.000000079 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 68 90 91 93 94 DE= -1.35D-09 DEPred=-1.19D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00188 0.00220 0.00273 0.00748 Eigenvalues --- 0.01184 0.01270 0.01567 0.01592 0.01785 Eigenvalues --- 0.01822 0.01900 0.01993 0.02000 0.02049 Eigenvalues --- 0.02098 0.02146 0.02151 0.02183 0.02195 Eigenvalues --- 0.02205 0.02210 0.02226 0.02271 0.02398 Eigenvalues --- 0.02479 0.02534 0.02557 0.02737 0.02922 Eigenvalues --- 0.03221 0.03656 0.04128 0.05243 0.05748 Eigenvalues --- 0.05903 0.05981 0.06730 0.06764 0.07445 Eigenvalues --- 0.08058 0.08403 0.09161 0.10022 0.12329 Eigenvalues --- 0.13035 0.13965 0.15504 0.15861 0.15960 Eigenvalues --- 0.15978 0.16001 0.16007 0.16036 0.16187 Eigenvalues --- 0.16498 0.16968 0.17954 0.19715 0.21062 Eigenvalues --- 0.21976 0.22292 0.22753 0.22803 0.23721 Eigenvalues --- 0.23934 0.24375 0.24619 0.24895 0.25005 Eigenvalues --- 0.25355 0.25988 0.27621 0.27687 0.28688 Eigenvalues --- 0.29642 0.30560 0.30685 0.32081 0.32457 Eigenvalues --- 0.33314 0.33961 0.34393 0.34627 0.34956 Eigenvalues --- 0.35039 0.35273 0.35398 0.35419 0.35443 Eigenvalues --- 0.35485 0.35622 0.35657 0.35709 0.35975 Eigenvalues --- 0.36188 0.36638 0.38606 0.40111 0.42130 Eigenvalues --- 0.42558 0.43417 0.45822 0.46129 0.46567 Eigenvalues --- 0.46685 0.47592 0.48073 0.49054 0.50193 Eigenvalues --- 0.50856 0.51863 0.52098 0.52848 0.54043 Eigenvalues --- 0.55438 0.55926 0.56844 0.59564 0.61114 Eigenvalues --- 0.64587 0.68732 1.29818 Eigenvalue 1 is 9.15D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50387 0.49865 0.48282 0.47760 0.06172 D92 D90 D4 D99 D76 1 0.06171 0.05652 -0.04966 -0.04868 -0.04803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.04073321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.21790 -0.21790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021382 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00001 0.00001 0.00000 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 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 2.04727 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 -0.00000 0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 -0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 -0.00000 0.00000 2.10852 A26 2.03196 0.00000 0.00000 -0.00001 -0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 0.00000 2.07652 A30 2.10660 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00001 0.00000 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 -0.00000 0.00000 -0.00001 -0.00000 2.15339 A41 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 0.00000 0.00000 -0.00001 -0.00000 2.12901 A43 2.08499 0.00000 -0.00000 0.00001 0.00000 2.08499 A44 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 0.00000 -0.00000 2.03214 A46 2.12844 0.00000 0.00000 0.00000 0.00000 2.12844 A47 1.93509 -0.00000 -0.00000 -0.00000 -0.00000 1.93509 A48 1.94949 0.00000 0.00000 -0.00000 0.00000 1.94949 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 -0.00000 0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.10001 -0.00000 0.00001 -0.00000 0.00001 2.10002 A54 2.25102 0.00000 -0.00000 -0.00000 -0.00001 2.25102 A55 1.99650 0.00000 0.00000 -0.00000 0.00000 1.99650 A56 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 A57 2.20828 -0.00000 -0.00001 0.00000 -0.00001 2.20827 A58 2.11658 -0.00000 -0.00000 0.00000 -0.00000 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07531 0.00000 0.00001 0.00000 0.00001 2.07532 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 -0.00000 -0.00001 3.13765 D3 -0.00906 0.00000 -0.00001 -0.00000 -0.00001 -0.00906 D4 3.13169 0.00000 -0.00004 -0.00000 -0.00004 3.13165 D5 -0.89806 -0.00000 -0.00001 -0.00000 -0.00001 -0.89806 D6 1.64437 -0.00000 -0.00000 -0.00000 -0.00001 1.64437 D7 2.86393 -0.00000 -0.00000 -0.00001 -0.00001 2.86392 D8 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00000 -0.00000 -3.13135 D12 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D13 3.13373 0.00000 -0.00001 0.00001 -0.00000 3.13373 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 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 0.00000 0.00000 -0.00000 0.00000 3.13427 D18 -3.13699 -0.00000 0.00001 -0.00001 0.00000 -3.13699 D19 0.00010 0.00000 0.00001 -0.00001 0.00001 0.00011 D20 -0.82764 -0.00000 0.00000 0.00001 0.00001 -0.82763 D21 -2.98091 -0.00000 0.00000 0.00001 0.00001 -2.98091 D22 1.22531 0.00000 0.00000 0.00001 0.00001 1.22531 D23 2.30586 -0.00000 -0.00001 0.00001 0.00000 2.30586 D24 0.15258 -0.00000 -0.00001 0.00001 0.00000 0.15259 D25 -1.92438 0.00000 -0.00001 0.00001 0.00000 -1.92438 D26 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D27 -3.13537 0.00000 0.00001 0.00001 0.00001 -3.13535 D28 -0.00170 -0.00000 -0.00001 -0.00001 -0.00002 -0.00172 D29 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D30 1.20781 0.00000 -0.00000 0.00001 0.00000 1.20781 D31 -1.29198 0.00000 -0.00000 0.00001 0.00000 -1.29198 D32 -2.59606 0.00000 -0.00001 0.00001 0.00000 -2.59606 D33 -2.96639 0.00000 -0.00000 0.00001 0.00000 -2.96638 D34 0.81701 -0.00000 -0.00000 0.00001 0.00000 0.81702 D35 -0.48707 0.00000 -0.00001 0.00001 0.00000 -0.48706 D36 -0.86411 -0.00000 -0.00000 0.00001 0.00000 -0.86411 D37 2.91928 -0.00000 -0.00000 0.00001 0.00000 2.91929 D38 1.61520 -0.00000 -0.00001 0.00001 0.00000 1.61521 D39 -0.03992 -0.00000 -0.00000 -0.00000 -0.00001 -0.03993 D40 -2.56012 -0.00000 -0.00001 0.00000 -0.00000 -2.56012 D41 2.45096 0.00000 -0.00000 -0.00000 -0.00001 2.45095 D42 -0.06924 -0.00000 -0.00000 0.00000 -0.00000 -0.06924 D43 0.07406 0.00000 0.00000 0.00000 0.00001 0.07406 D44 2.66947 0.00000 0.00001 -0.00000 0.00000 2.66947 D45 -2.39735 -0.00000 0.00001 -0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 0.00001 -0.00001 0.00000 0.19806 D47 -2.87008 0.00000 -0.00001 0.00003 0.00002 -2.87007 D48 0.28659 0.00000 -0.00001 0.00002 0.00001 0.28660 D49 -0.28107 -0.00000 -0.00001 0.00002 0.00001 -0.28106 D50 2.87561 -0.00000 -0.00001 0.00002 0.00001 2.87561 D51 2.29942 0.00000 -0.00001 0.00003 0.00002 2.29943 D52 -0.82710 0.00000 -0.00001 0.00003 0.00002 -0.82708 D53 0.06214 0.00000 0.00001 -0.00003 -0.00002 0.06212 D54 3.06654 -0.00000 0.00001 -0.00003 -0.00002 3.06652 D55 -2.48426 0.00000 0.00001 -0.00002 -0.00001 -2.48427 D56 0.52014 -0.00000 0.00001 -0.00002 -0.00001 0.52013 D57 1.22942 0.00000 0.00001 -0.00003 -0.00002 1.22940 D58 -2.04937 -0.00000 0.00001 -0.00003 -0.00002 -2.04939 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00001 0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50801 -0.00000 0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 -0.00000 0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 0.00000 0.00000 0.00001 0.00001 -0.27034 D72 2.65605 0.00000 0.00000 0.00001 0.00001 2.65606 D73 2.74674 -0.00000 -0.00001 0.00001 0.00000 2.74674 D74 -0.25209 0.00000 -0.00001 0.00001 0.00000 -0.25209 D75 -0.11269 0.00000 -0.00003 0.00000 -0.00003 -0.11272 D76 3.01566 -0.00000 -0.00003 0.00000 -0.00003 3.01563 D77 1.20687 0.00000 -0.00003 0.00001 -0.00002 1.20685 D78 -1.94796 0.00000 -0.00003 0.00001 -0.00003 -1.94799 D79 -2.72999 0.00000 -0.00003 0.00001 -0.00002 -2.73002 D80 0.39836 0.00000 -0.00003 0.00001 -0.00003 0.39833 D81 0.00814 0.00000 0.00001 0.00000 0.00001 0.00816 D82 -3.13939 0.00000 -0.00001 0.00000 -0.00000 -3.13939 D83 -3.13251 0.00000 0.00005 0.00000 0.00005 -3.13246 D84 0.00315 0.00000 0.00003 0.00000 0.00003 0.00318 D85 -3.06035 0.00000 0.00037 0.00000 0.00037 -3.05998 D86 0.08256 0.00000 0.00037 0.00000 0.00037 0.08293 D87 0.08743 0.00000 0.00038 0.00001 0.00039 0.08782 D88 -3.05285 0.00000 0.00038 0.00000 0.00038 -3.05246 D89 -3.13546 -0.00000 0.00002 -0.00000 0.00002 -3.13544 D90 0.01175 -0.00000 0.00004 -0.00000 0.00004 0.01180 D91 0.00482 -0.00000 0.00002 -0.00000 0.00002 0.00484 D92 -3.13115 -0.00000 0.00005 -0.00000 0.00005 -3.13111 D93 3.13655 -0.00000 -0.00001 0.00000 -0.00001 3.13654 D94 -0.00393 -0.00000 -0.00001 0.00000 -0.00001 -0.00395 D95 -0.00375 0.00000 -0.00002 0.00000 -0.00002 -0.00376 D96 3.13895 -0.00000 -0.00001 -0.00000 -0.00002 3.13894 D97 -0.00246 0.00000 -0.00001 -0.00000 -0.00001 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13360 0.00000 -0.00004 -0.00000 -0.00004 3.13356 D100 -0.00530 -0.00000 -0.00002 -0.00000 -0.00002 -0.00533 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13789 0.00000 -0.00002 0.00000 -0.00002 3.13787 D104 -0.00214 0.00000 -0.00001 0.00000 -0.00001 -0.00215 D105 0.00208 -0.00000 0.00001 -0.00000 0.00001 0.00209 D106 -3.14067 0.00000 0.00001 0.00000 0.00001 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001226 0.000006 NO RMS Displacement 0.000214 0.000004 NO Predicted change in Energy=-3.286684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646909 5.300940 7.296876 2 9 0 -1.111827 7.920929 3.842852 3 9 0 3.888576 9.620312 3.883661 4 8 0 3.115273 5.624535 4.903753 5 1 0 3.257202 5.387641 3.965614 6 7 0 5.256045 7.457436 0.950135 7 7 0 4.349300 6.053440 2.457858 8 7 0 4.951163 7.088678 3.082012 9 7 0 2.054256 7.542678 8.479326 10 7 0 -0.390998 9.413483 15.446521 11 6 0 4.555387 6.320520 1.180827 12 6 0 5.483292 7.914943 2.169718 13 6 0 4.939542 7.173711 4.534419 14 6 0 3.539833 6.927032 5.063277 15 6 0 2.419485 8.005378 4.927430 16 6 0 1.063623 7.509150 4.595358 17 6 0 0.117142 8.359852 4.155066 18 6 0 0.345543 9.791189 4.256611 19 6 0 1.633152 10.179885 4.202745 20 6 0 2.658715 9.344426 4.365319 21 6 0 3.075540 7.577834 6.296614 22 6 0 2.296270 6.917811 7.364831 23 6 0 1.009116 5.522559 8.872325 24 6 0 1.323786 6.765007 9.351211 25 6 0 0.953302 7.318349 10.667589 26 6 0 0.295948 6.536030 11.626677 27 6 0 -0.053018 7.070005 12.856745 28 6 0 0.257730 8.404730 13.144190 29 6 0 0.917442 9.195955 12.197624 30 6 0 1.260739 8.651254 10.969287 31 6 0 -0.101648 8.963451 14.419493 32 1 0 4.187247 5.673330 0.398023 33 1 0 6.011120 8.818735 2.437598 34 1 0 0.834572 6.458349 4.722746 35 1 0 -0.485963 10.427121 4.555289 36 1 0 3.702747 8.371878 6.689574 37 1 0 0.445159 4.733823 9.348252 38 1 0 0.056715 5.498959 11.418478 39 1 0 -0.561246 6.461120 13.595773 40 1 0 1.155816 10.228471 12.427051 41 1 0 1.771137 9.254611 10.228241 42 1 0 5.326035 8.148668 4.820272 43 1 0 5.584844 6.391793 4.943734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944079 5.281439 0.000000 4 O 2.826278 4.926187 4.195809 0.000000 5 H 3.701063 5.051835 4.280287 0.977940 0.000000 6 N 7.612980 7.009453 3.892760 4.855258 4.168038 7 N 5.593323 5.935456 3.868819 2.772937 1.977193 8 N 5.646165 6.166958 2.860228 2.972027 2.558082 9 N 2.567004 5.627082 5.366696 4.194014 5.144401 10 N 9.353223 11.721452 12.331150 11.738825 12.701495 11 C 6.848711 6.462585 4.317242 4.051975 3.211010 12 C 6.916545 6.804044 2.896378 4.281172 3.816802 13 C 4.688269 6.136421 2.741144 2.421633 2.518700 14 C 3.349075 4.910724 2.960890 1.379202 1.911666 15 C 3.677654 3.695079 2.419854 2.480544 2.911942 16 C 3.537600 2.338463 3.597760 2.802882 3.115954 17 C 4.644147 1.341826 3.985741 4.126898 4.327807 18 C 5.576657 2.406865 3.566703 5.044919 5.287123 19 C 5.777365 3.573139 2.345607 4.841416 5.065509 20 C 5.095837 4.064026 1.349320 3.786284 4.021704 21 C 2.868058 4.865461 3.264213 2.399379 3.203671 22 C 1.743720 5.002570 4.685882 2.898315 3.849608 23 C 1.714040 5.962061 7.068920 4.493980 5.398880 24 C 2.543264 6.132731 6.680196 4.928487 5.885566 25 C 3.989077 7.155760 7.741870 6.384742 7.345206 26 C 4.700820 8.030423 9.076015 7.346912 8.293352 27 C 6.077127 9.115668 10.127016 8.682023 9.635357 28 C 6.764200 9.414066 10.020882 9.154225 10.116616 29 C 6.302428 8.691711 8.839100 8.413445 9.367162 30 C 4.986013 7.546424 7.619100 7.027875 7.980505 31 C 8.197750 10.675797 11.285261 10.585190 11.547808 32 H 7.361125 6.708110 5.274234 4.631750 3.697879 33 H 7.418477 7.315543 2.690505 4.966967 4.657392 34 H 2.936943 2.588788 4.475379 2.435078 2.754778 35 H 6.192186 2.679603 4.498735 6.012916 6.305185 36 H 3.745123 5.611355 3.076729 3.328990 4.064989 37 H 2.444170 6.549143 8.099176 5.260841 6.108015 38 H 4.422163 8.038752 9.404370 7.198068 8.111762 39 H 6.774811 9.876925 11.140311 9.474592 10.415031 40 H 7.130247 9.173626 8.990403 9.035248 9.972230 41 H 4.923398 7.131857 6.698580 6.582881 7.508817 42 H 5.270587 6.515619 2.260369 3.356439 3.554403 43 H 4.715354 6.956695 3.797948 2.586322 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613859 6.142409 0.000000 10 N 15.679937 14.229043 13.668376 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412436 12 C 1.322247 2.198672 1.340954 7.190829 14.595424 13 C 3.609400 2.432180 1.454941 4.901357 12.349299 14 C 4.488279 2.864718 2.437907 3.775626 11.377417 15 C 4.915810 3.692294 3.264246 3.600479 10.978746 16 C 5.555784 4.181348 4.192849 4.008452 11.112612 17 C 6.123256 5.109914 5.112249 4.808265 11.351885 18 C 6.363349 5.765098 5.467630 5.080042 11.220484 19 C 5.578221 5.239241 4.671274 5.041957 11.450199 20 C 4.687252 4.162580 3.462744 4.531746 11.493414 21 C 5.775287 4.322301 3.753785 2.410080 9.955264 22 C 7.085181 5.388919 5.041844 1.300434 8.874881 23 C 9.194632 7.251486 7.177756 2.308170 7.766573 24 C 9.301624 7.561639 7.250206 1.377876 6.863506 25 C 10.628352 8.973989 8.577682 2.459862 5.388406 26 C 11.808475 10.036423 9.746165 3.743101 4.831443 27 C 13.042377 11.338018 10.981238 4.881170 3.508998 28 C 13.212702 11.681917 11.180686 5.072632 2.595989 29 C 12.179981 10.794262 10.188519 4.225093 3.509226 30 C 10.852238 9.419780 8.847032 2.838752 4.832686 31 C 14.573831 13.090447 12.553253 6.477044 1.158032 32 H 2.151788 2.100872 3.128988 8.564553 16.168066 33 H 2.153095 3.226285 2.128820 7.334001 14.511131 34 H 5.897473 4.200831 4.476119 4.095765 11.190808 35 H 7.401812 6.848947 6.548136 5.492794 10.938711 36 H 6.015820 4.868326 4.027363 2.570663 9.722542 37 H 10.054405 8.028775 8.069398 3.351700 7.732222 38 H 11.851366 9.951203 9.796912 4.099460 5.634632 39 H 13.955131 12.179196 11.887795 5.847106 3.488653 40 H 12.498404 11.270050 10.563745 4.858519 3.489131 41 H 10.072620 8.790522 8.116183 2.463650 5.650709 42 H 3.932005 3.305298 2.070183 4.945749 12.132658 43 H 4.146389 2.796539 2.086435 5.127377 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058648 3.622939 1.516484 0.000000 15 C 4.630103 4.123114 2.682688 1.560918 0.000000 16 C 5.026359 5.057853 3.890884 2.586392 1.481511 17 C 5.718653 5.738913 4.980600 3.820031 2.454176 18 C 6.263288 5.854219 5.294638 4.365500 2.817863 19 C 5.706676 4.907824 4.480993 3.867428 2.423214 20 C 4.783551 3.852573 3.153215 2.665953 1.471818 21 C 5.471934 4.789800 2.596757 1.469773 1.577298 22 C 6.610769 6.175806 3.881185 2.616043 2.671874 23 C 8.507169 8.406349 6.082103 4.783923 4.869880 24 C 8.797499 8.378406 6.036738 4.829441 4.723232 25 C 10.196536 9.648345 7.316201 6.184787 5.964154 26 C 11.282953 10.874006 8.501159 7.331704 7.179714 27 C 12.574823 12.065537 9.705540 8.582957 8.358363 28 C 12.881609 12.164926 9.877394 8.846296 8.505752 29 C 11.952932 11.092650 8.887714 7.932456 7.518599 30 C 10.587775 9.787978 7.558058 6.561110 6.185781 31 C 14.280593 13.503626 11.239726 10.244324 9.867790 32 H 1.080353 3.137430 4.463951 4.873962 5.392491 33 H 3.152731 1.080371 2.872463 4.071853 4.445296 34 H 5.138935 5.500020 4.171089 2.766598 2.224218 35 H 7.325734 6.901738 6.326232 5.358704 3.800652 36 H 5.939811 4.879367 2.758615 2.181504 2.210483 37 H 9.280001 9.329184 7.023213 5.722603 5.843347 38 H 11.212605 10.992010 8.604479 7.386480 7.348369 39 H 13.428723 13.007874 10.624245 9.478366 9.295680 40 H 12.381709 11.370679 9.270478 8.414761 7.923592 41 H 9.910431 8.972993 6.840215 5.934877 5.484482 42 H 4.145068 2.665482 1.087028 2.177605 2.912053 43 H 3.901837 3.166302 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734956 4.063673 3.638055 2.650376 22 C 3.088540 4.138922 4.660759 4.591257 3.875164 23 C 4.716138 5.576592 6.321894 6.624582 6.135222 24 C 4.820744 5.567715 6.005805 6.185775 5.770144 25 C 6.076229 6.648071 6.898185 7.102450 6.836083 26 C 7.139728 7.693066 8.057071 8.377383 8.136158 27 C 8.348068 8.798401 9.029175 9.349130 9.199500 28 C 8.633310 8.990335 8.995502 9.219132 9.149663 29 C 7.788525 8.125410 7.983800 8.086931 8.024904 30 C 6.478443 6.915658 6.870011 6.947049 6.785810 31 C 9.999323 10.284486 10.206337 10.434135 10.433176 32 H 5.544807 6.156178 6.826723 6.427157 5.617187 33 H 5.554158 6.156236 6.029364 4.912746 3.902701 34 H 1.082994 2.110138 3.400626 3.841610 3.432884 35 H 3.304145 2.190323 1.088587 2.162421 3.331264 36 H 3.477789 4.390949 4.382302 3.706269 2.727272 37 H 5.538496 6.342308 7.177165 7.585985 7.140526 38 H 7.183989 7.806761 8.354580 8.744314 8.444233 39 H 9.205761 9.653618 9.956485 10.337968 10.192296 40 H 8.290875 8.543788 8.222156 8.238290 8.248137 41 H 5.939409 6.357652 6.162841 6.097686 5.930406 42 H 4.315985 5.255442 5.274551 4.259644 2.958279 43 H 4.670256 5.864385 6.283176 5.524000 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100906 4.723386 3.020295 2.507314 1.401422 27 C 7.285676 5.975235 4.404352 3.778542 2.422139 28 C 7.450712 6.306153 5.207717 4.267535 2.792417 29 C 6.488268 5.517880 4.955790 3.765195 2.422333 30 C 5.126363 4.131495 3.774824 2.485975 1.400777 31 C 8.831513 7.726766 6.621526 5.705480 4.230374 32 H 6.297333 7.325362 9.051908 9.463126 10.891670 33 H 5.004945 6.456876 8.791503 8.601566 9.775758 34 H 2.958419 3.054223 4.257366 4.664339 6.007900 35 H 4.882105 5.286738 6.702744 6.299773 7.006865 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931511 3.482869 1.080120 2.213076 2.945953 38 H 6.298294 4.843635 2.718551 2.735313 2.162841 39 H 8.231099 6.870125 5.065363 4.654245 3.406312 40 H 6.949350 6.155256 5.899424 4.635147 3.406688 41 H 4.468863 3.733031 4.043191 2.677206 2.147322 42 H 2.751393 4.143581 6.476988 6.201768 7.348561 43 H 3.087650 4.117416 6.093166 6.141804 7.421065 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915079 13.234436 13.614934 12.740922 11.365918 33 H 11.059525 12.181562 12.161579 11.015714 9.766467 34 H 6.925345 8.205112 8.662671 7.960852 6.633982 35 H 8.109037 8.965034 8.855075 7.867057 6.880700 36 H 6.273085 7.337210 7.316508 6.227010 4.935321 37 H 2.908854 4.244461 5.283922 5.315317 4.317313 38 H 1.084479 2.132800 3.385556 3.875010 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394479 3.874155 3.393443 2.147255 1.083372 42 H 8.615655 9.730499 9.748892 8.657819 7.388478 43 H 8.523786 9.739671 9.983863 9.070109 7.753085 31 32 33 34 35 31 C 0.000000 32 H 15.027346 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058775 5.528102 6.131066 0.000000 35 H 9.979606 7.856226 7.020229 4.186049 0.000000 36 H 8.635684 6.862981 4.858761 3.969437 5.130739 37 H 6.626178 9.746409 9.768499 4.951862 7.500208 38 H 4.586270 11.770392 11.275285 6.808694 8.466678 39 H 2.674212 14.048111 13.162797 8.982145 9.872446 40 H 2.674194 13.215006 11.196004 8.583317 8.043602 41 H 4.599858 10.737614 8.880403 6.245535 6.217046 42 H 11.057516 5.194268 2.568164 4.799993 6.248271 43 H 11.346348 4.809673 3.514609 4.755875 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626443 2.241017 0.000000 39 H 8.338359 4.694448 2.459318 0.000000 40 H 6.546178 6.338390 4.959186 4.301993 0.000000 41 H 4.127045 4.792716 4.296606 4.958213 2.482295 42 H 2.485795 7.482427 8.850029 10.701277 8.920728 43 H 3.242064 6.968859 8.560354 10.613058 9.504547 41 42 43 41 H 0.000000 42 H 6.565557 0.000000 43 H 7.118012 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048626217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000300 0.000219 -0.000147 Rot= 1.000000 -0.000004 0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1926 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000274 -0.000000242 -0.000001027 2 9 0.000000361 0.000001530 0.000000010 3 9 0.000000220 0.000001383 0.000001145 4 8 -0.000000033 0.000000877 -0.000000789 5 1 0.000000193 0.000001191 -0.000000993 6 7 0.000000385 0.000002587 0.000000259 7 7 0.000000272 0.000001849 -0.000000602 8 7 0.000000289 0.000001721 0.000000031 9 7 -0.000000026 -0.000000873 0.000000193 10 7 -0.000000526 -0.000003629 0.000000683 11 6 0.000000301 0.000002446 -0.000000359 12 6 0.000000412 0.000001870 0.000000195 13 6 0.000000216 0.000000927 -0.000000068 14 6 0.000000133 0.000000890 -0.000000331 15 6 0.000000252 0.000000707 0.000000383 16 6 0.000000088 0.000001089 -0.000000176 17 6 0.000000044 0.000000945 0.000000039 18 6 0.000000425 0.000001510 0.000000896 19 6 0.000000710 0.000000556 0.000001304 20 6 -0.000000206 0.000001666 0.000000288 21 6 -0.000000195 0.000000411 0.000000196 22 6 0.000000033 -0.000000164 -0.000000243 23 6 0.000000028 -0.000000700 -0.000000983 24 6 -0.000000406 -0.000000987 -0.000000365 25 6 -0.000000200 -0.000001610 -0.000000336 26 6 -0.000000299 -0.000001909 -0.000000707 27 6 -0.000000411 -0.000002513 -0.000000375 28 6 -0.000000391 -0.000002602 0.000000285 29 6 -0.000000315 -0.000002392 0.000000611 30 6 -0.000000228 -0.000001927 0.000000442 31 6 -0.000000488 -0.000003341 0.000000380 32 1 0.000000392 0.000002812 -0.000000738 33 1 0.000000294 0.000001857 0.000000793 34 1 0.000000102 0.000000913 -0.000000596 35 1 0.000000134 0.000001200 0.000001137 36 1 0.000000046 0.000000101 0.000000500 37 1 -0.000000224 -0.000000997 -0.000001347 38 1 -0.000000393 -0.000001955 -0.000001037 39 1 -0.000000491 -0.000002877 -0.000000674 40 1 -0.000000307 -0.000002394 0.000001096 41 1 -0.000000186 -0.000001462 0.000000700 42 1 0.000000170 0.000000822 0.000000484 43 1 0.000000101 0.000000709 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 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 0.000000709 RMS 0.000000082 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 68 90 91 93 95 DE= 1.26D-10 DEPred=-3.29D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 7.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00153 0.00226 0.00276 0.00757 Eigenvalues --- 0.01175 0.01204 0.01549 0.01593 0.01781 Eigenvalues --- 0.01822 0.01914 0.01974 0.02004 0.02054 Eigenvalues --- 0.02096 0.02128 0.02150 0.02176 0.02184 Eigenvalues --- 0.02205 0.02208 0.02235 0.02285 0.02406 Eigenvalues --- 0.02489 0.02524 0.02565 0.02749 0.02929 Eigenvalues --- 0.03209 0.03733 0.04307 0.05237 0.05723 Eigenvalues --- 0.05941 0.05981 0.06723 0.06788 0.07443 Eigenvalues --- 0.07987 0.08410 0.09138 0.09649 0.12269 Eigenvalues --- 0.13058 0.13762 0.15546 0.15867 0.15959 Eigenvalues --- 0.15993 0.16000 0.16013 0.16039 0.16197 Eigenvalues --- 0.16410 0.16922 0.17928 0.19574 0.21012 Eigenvalues --- 0.22004 0.22379 0.22757 0.22845 0.23806 Eigenvalues --- 0.23926 0.24397 0.24624 0.24876 0.25055 Eigenvalues --- 0.25335 0.25971 0.27631 0.27743 0.28780 Eigenvalues --- 0.29641 0.30436 0.30807 0.32169 0.32543 Eigenvalues --- 0.33304 0.34126 0.34396 0.34700 0.34946 Eigenvalues --- 0.35060 0.35268 0.35388 0.35416 0.35433 Eigenvalues --- 0.35498 0.35620 0.35661 0.35711 0.35974 Eigenvalues --- 0.36180 0.36593 0.39055 0.40113 0.42306 Eigenvalues --- 0.42562 0.43933 0.45805 0.46128 0.46502 Eigenvalues --- 0.46596 0.47592 0.48059 0.49028 0.50191 Eigenvalues --- 0.50968 0.51929 0.52212 0.52783 0.53953 Eigenvalues --- 0.55368 0.55625 0.56871 0.59901 0.61145 Eigenvalues --- 0.64578 0.68091 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.37611241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41921 0.58079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012422 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 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 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D55 -2.48427 -0.00000 0.00001 0.00000 0.00001 -2.48426 D56 0.52013 0.00000 0.00001 -0.00000 0.00001 0.52013 D57 1.22940 -0.00000 0.00001 -0.00000 0.00001 1.22941 D58 -2.04939 0.00000 0.00001 -0.00000 0.00001 -2.04938 D59 -0.20650 -0.00000 0.00000 -0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 -0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83376 -0.00000 0.00000 -0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 -0.00000 0.00000 0.50800 D69 0.50608 0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43535 0.00000 0.00001 0.00000 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 0.00000 -0.00000 -0.27035 D72 2.65606 -0.00000 -0.00001 -0.00000 -0.00001 2.65605 D73 2.74674 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0.00484 0.00000 -0.00001 0.00000 -0.00001 0.00483 D92 -3.13111 -0.00000 -0.00003 -0.00000 -0.00003 -3.13113 D93 3.13654 -0.00000 0.00001 -0.00000 0.00001 3.13655 D94 -0.00395 -0.00000 0.00001 -0.00000 0.00001 -0.00394 D95 -0.00376 -0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.13894 0.00000 0.00001 0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00001 0.00000 0.00001 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00002 0.00000 0.00002 3.13358 D100 -0.00533 0.00000 0.00001 0.00000 0.00001 -0.00531 D101 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D104 -0.00215 -0.00000 0.00001 -0.00000 0.00001 -0.00214 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000708 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.743221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647000 5.300914 7.296905 2 9 0 -1.111849 7.920829 3.842903 3 9 0 3.888514 9.620329 3.883633 4 8 0 3.115323 5.624539 4.903763 5 1 0 3.257253 5.387641 3.965625 6 7 0 5.256011 7.457464 0.950114 7 7 0 4.349324 6.053452 2.457857 8 7 0 4.951161 7.088713 3.081997 9 7 0 2.054270 7.542680 8.479326 10 7 0 -0.391026 9.413515 15.446496 11 6 0 4.555390 6.320528 1.180822 12 6 0 5.483257 7.914988 2.169691 13 6 0 4.939550 7.173757 4.534404 14 6 0 3.539852 6.927048 5.063275 15 6 0 2.419476 8.005364 4.927432 16 6 0 1.063622 7.509102 4.595378 17 6 0 0.117114 8.359782 4.155099 18 6 0 0.345483 9.791125 4.256641 19 6 0 1.633082 10.179849 4.202755 20 6 0 2.658668 9.344416 4.365313 21 6 0 3.075553 7.577844 6.296614 22 6 0 2.296307 6.917807 7.364840 23 6 0 1.009196 5.522532 8.872349 24 6 0 1.323819 6.764999 9.351219 25 6 0 0.953313 7.318350 10.667588 26 6 0 0.295748 6.536103 11.626589 27 6 0 -0.053226 7.070085 12.856652 28 6 0 0.257720 8.404747 13.144177 29 6 0 0.917635 9.195902 12.197694 30 6 0 1.260941 8.651193 10.969362 31 6 0 -0.101668 8.963477 14.419474 32 1 0 4.187263 5.673321 0.398027 33 1 0 6.011059 8.818797 2.437559 34 1 0 0.834599 6.458295 4.722768 35 1 0 -0.486032 10.427037 4.555337 36 1 0 3.702743 8.371906 6.689565 37 1 0 0.445283 4.733773 9.348290 38 1 0 0.056340 5.499086 11.418325 39 1 0 -0.561619 6.461256 13.595613 40 1 0 1.156159 10.228370 12.427180 41 1 0 1.771494 9.254497 10.228381 42 1 0 5.326021 8.148726 4.820247 43 1 0 5.584875 6.391859 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138612 0.000000 3 F 5.944086 5.281438 0.000000 4 O 2.826276 4.926191 4.195811 0.000000 5 H 3.701063 5.051847 4.280287 0.977940 0.000000 6 N 7.612978 7.009463 3.892758 4.855255 4.168034 7 N 5.593322 5.935475 3.868823 2.772937 1.977191 8 N 5.646163 6.166967 2.860230 2.972026 2.558079 9 N 2.567003 5.627053 5.366700 4.194015 5.144401 10 N 9.353228 11.721394 12.331141 11.738827 12.701497 11 C 6.848710 6.462603 4.317244 4.051973 3.211007 12 C 6.916543 6.804049 2.896375 4.281170 3.816799 13 C 4.688266 6.136425 2.741148 2.421634 2.518699 14 C 3.349074 4.910726 2.960893 1.379202 1.911667 15 C 3.677659 3.695079 2.419855 2.480543 2.911944 16 C 3.537609 2.338463 3.597759 2.802884 3.115960 17 C 4.644154 1.341826 3.985741 4.126900 4.327816 18 C 5.576660 2.406865 3.566704 5.044920 5.287132 19 C 5.777367 3.573137 2.345607 4.841415 5.065513 20 C 5.095843 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264219 2.399379 3.203672 22 C 1.743720 5.002561 4.685888 2.898315 3.849609 23 C 1.714040 5.962046 7.068925 4.493980 5.398880 24 C 2.543265 6.132697 6.680199 4.928489 5.885568 25 C 3.989079 7.155711 7.741870 6.384744 7.345208 26 C 4.700823 8.030229 9.076000 7.346928 8.293362 27 C 6.077131 9.115488 10.126999 8.682036 9.635365 28 C 6.764205 9.414011 10.020877 9.154228 10.116617 29 C 6.302431 8.691787 8.839110 8.413436 9.367157 30 C 4.986016 7.546522 7.619115 7.027864 7.980500 31 C 8.197755 10.675740 11.285253 10.585192 11.547810 32 H 7.361124 6.708133 5.274237 4.631748 3.697876 33 H 7.418474 7.315542 2.690498 4.966965 4.657388 34 H 2.936955 2.588789 4.475377 2.435079 2.754781 35 H 6.192185 2.679605 4.498735 6.012915 6.305193 36 H 3.745122 5.611350 3.076739 3.328991 4.064991 37 H 2.444167 6.549144 8.099182 5.260836 6.108011 38 H 4.422168 8.038441 9.404349 7.198099 8.111782 39 H 6.774815 9.876663 11.140286 9.474612 10.415042 40 H 7.130251 9.173790 8.990421 9.035231 9.972220 41 H 4.923400 7.132087 6.698614 6.582859 7.508806 42 H 5.270585 6.515621 2.260373 3.356439 3.554402 43 H 4.715348 6.956699 3.797952 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613862 6.142412 0.000000 10 N 15.679932 14.229044 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412433 12 C 1.322247 2.198672 1.340954 7.190832 14.595422 13 C 3.609401 2.432180 1.454941 4.901363 12.349304 14 C 4.488278 2.864720 2.437908 3.775627 11.377416 15 C 4.915809 3.692299 3.264247 3.600473 10.978731 16 C 5.555784 4.181357 4.192852 4.008437 11.112586 17 C 6.123264 5.109930 5.112257 4.808240 11.351838 18 C 6.363362 5.765116 5.467640 5.080012 11.220423 19 C 5.578231 5.239254 4.671281 5.041936 11.450153 20 C 4.687255 4.162589 3.462747 4.531739 11.493391 21 C 5.775288 4.322305 3.753787 2.410081 9.955260 22 C 7.085181 5.388921 5.041845 1.300434 8.874880 23 C 9.194629 7.251485 7.177757 2.308169 7.766581 24 C 9.301624 7.561641 7.250210 1.377876 6.863508 25 C 10.628351 8.973992 8.577687 2.459861 5.388408 26 C 11.808482 10.036437 9.746194 3.743108 4.831444 27 C 13.042381 11.338030 10.981262 4.881174 3.508998 28 C 13.212700 11.681919 11.180689 5.072631 2.595989 29 C 12.179972 10.794253 10.188499 4.225085 3.509226 30 C 10.852231 9.419771 8.847011 2.838741 4.832687 31 C 14.573828 13.090448 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168062 33 H 2.153095 3.226285 2.128820 7.334003 14.511128 34 H 5.897469 4.200834 4.476119 4.095756 11.190792 35 H 7.401828 6.848966 6.548145 5.492753 10.938629 36 H 6.015824 4.868331 4.027366 2.570666 9.722538 37 H 10.054400 8.028770 8.069393 3.351700 7.732239 38 H 11.851382 9.951231 9.796966 4.099477 5.634630 39 H 13.955139 12.179215 11.887833 5.847114 3.488654 40 H 12.498390 11.270033 10.563709 4.858506 3.489132 41 H 10.072607 8.790502 8.116138 2.463629 5.650709 42 H 3.932006 3.305298 2.070184 4.945757 12.132663 43 H 4.146390 2.796536 2.086435 5.127385 12.455928 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630107 4.123112 2.682687 1.560917 0.000000 16 C 5.026365 5.057852 3.890886 2.586393 1.481512 17 C 5.718668 5.738917 4.980603 3.820032 2.454176 18 C 6.263307 5.854226 5.294640 4.365500 2.817863 19 C 5.706690 4.907829 4.480994 3.867426 2.423212 20 C 4.783558 3.852573 3.153216 2.665953 1.471819 21 C 5.471937 4.789801 2.596759 1.469773 1.577298 22 C 6.610770 6.175806 3.881187 2.616044 2.671873 23 C 8.507167 8.406348 6.082104 4.783923 4.869878 24 C 8.797500 8.378409 6.036746 4.829443 4.723226 25 C 10.196535 9.648347 7.316210 6.184789 5.964143 26 C 11.282955 10.874028 8.501211 7.331721 7.179670 27 C 12.574823 12.065555 9.705584 8.582970 8.358321 28 C 12.881607 12.164926 9.877401 8.846296 8.505739 29 C 11.952929 11.092632 8.887681 7.932443 7.518618 30 C 10.587772 9.787960 7.558020 6.561096 6.185808 31 C 14.280591 13.503625 11.239732 10.244323 9.867776 32 H 1.080353 3.137429 4.463952 4.873963 5.392496 33 H 3.152731 1.080371 2.872464 4.071851 4.445290 34 H 5.138935 5.500016 4.171089 2.766598 2.224218 35 H 7.325756 6.901746 6.326231 5.358700 3.800649 36 H 5.939815 4.879371 2.758617 2.181506 2.210483 37 H 9.279995 9.329179 7.023208 5.722601 5.843349 38 H 11.212613 10.992053 8.604570 7.386513 7.348301 39 H 13.428724 13.007903 10.624313 9.478387 9.295621 40 H 12.381704 11.370646 9.270417 8.414738 7.923632 41 H 9.910428 8.972956 6.840133 5.934848 5.484548 42 H 4.145069 2.665483 1.087028 2.177605 2.912052 43 H 3.901836 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734952 4.063666 3.638048 2.650376 22 C 3.088537 4.138913 4.660747 4.591248 3.875164 23 C 4.716133 5.576580 6.321879 6.624571 6.135220 24 C 4.820728 5.567686 6.005772 6.185752 5.770137 25 C 6.076207 6.648031 6.898138 7.102417 6.836070 26 C 7.139629 7.692911 8.056908 8.377271 8.136101 27 C 8.347978 8.798259 9.029020 9.349021 9.199445 28 C 8.633286 8.990290 8.995445 9.219091 9.149644 29 C 7.788570 8.125470 7.983857 8.086969 8.024927 30 C 6.478502 6.915739 6.870090 6.947104 6.785843 31 C 9.999298 10.284440 10.206278 10.434092 10.433155 32 H 5.544816 6.156198 6.826748 6.427176 5.617197 33 H 5.554153 6.156234 6.029364 4.912744 3.902696 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390945 4.382293 3.706262 2.727272 37 H 5.538499 6.342308 7.177162 7.585983 7.140530 38 H 7.183828 7.806518 8.354335 8.744147 8.444149 39 H 9.205630 9.653413 9.956267 10.337816 10.192218 40 H 8.290966 8.543920 8.222292 8.238385 8.248189 41 H 5.939546 6.357849 6.163047 6.097836 5.930492 42 H 4.315986 5.255443 5.274551 4.259643 2.958279 43 H 4.670258 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020293 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726766 6.621533 5.705482 4.230375 32 H 6.297336 7.325363 9.051905 9.463125 10.891668 33 H 5.004944 6.456875 8.791503 8.601570 9.775761 34 H 2.958421 3.054223 4.257365 4.664328 6.007883 35 H 4.882093 5.286720 6.702721 6.299727 7.006801 36 H 1.085501 2.132712 4.487613 3.914822 4.949142 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298317 4.843652 2.718543 2.735318 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949331 6.155246 5.899435 4.635147 3.406689 41 H 4.468839 3.733017 4.043202 2.677205 2.147321 42 H 2.751395 4.143584 6.476991 6.201777 7.348571 43 H 3.087650 4.117418 6.093168 6.141815 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915070 13.234426 13.614931 12.740926 11.365924 33 H 11.059554 12.181586 12.161579 11.015689 9.766441 34 H 6.925255 8.205034 8.662655 7.960898 6.634042 35 H 8.108832 8.964835 8.854998 7.867121 6.880789 36 H 6.273117 7.337234 7.316507 6.226980 4.935288 37 H 2.908849 4.244463 5.283937 5.315338 4.317332 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615712 9.730549 9.748900 8.657781 7.388435 43 H 8.523874 9.739747 9.983877 9.070057 7.753023 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058759 5.528104 6.131059 0.000000 35 H 9.979526 7.856254 7.020229 4.186049 0.000000 36 H 8.635681 6.862986 4.858764 3.969438 5.130724 37 H 6.626194 9.746404 9.768495 4.951868 7.500200 38 H 4.586269 11.770380 11.275341 6.808542 8.466373 39 H 2.674212 14.048096 13.162837 8.982027 9.872169 40 H 2.674195 13.215014 11.195958 8.583404 8.043766 41 H 4.599858 10.737627 8.880352 6.245661 6.217290 42 H 11.057522 5.194269 2.568165 4.799993 6.248267 43 H 11.346361 4.809671 3.514613 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626501 2.240987 0.000000 39 H 8.338397 4.694444 2.459315 0.000000 40 H 6.546127 6.338415 4.959185 4.301993 0.000000 41 H 4.126973 4.792738 4.296607 4.958212 2.482294 42 H 2.485798 7.482425 8.850128 10.701351 8.920657 43 H 3.242065 6.968852 8.560506 10.613175 9.504448 41 42 43 41 H 0.000000 42 H 6.565463 0.000000 43 H 7.117880 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051609477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000175 -0.000127 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1942 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2094 371. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000173 -0.000001030 2 9 0.000000244 0.000001447 -0.000000062 3 9 0.000000315 0.000001298 0.000000990 4 8 0.000000070 0.000000878 -0.000000808 5 1 0.000000143 0.000001243 -0.000000913 6 7 0.000000413 0.000002528 0.000000108 7 7 0.000000263 0.000001934 -0.000000513 8 7 0.000000220 0.000001592 -0.000000027 9 7 -0.000000052 -0.000000696 0.000000027 10 7 -0.000000518 -0.000003688 0.000000624 11 6 0.000000353 0.000002437 -0.000000378 12 6 0.000000322 0.000001975 0.000000398 13 6 0.000000131 0.000000972 -0.000000012 14 6 0.000000137 0.000000791 -0.000000195 15 6 0.000000211 0.000000828 0.000000217 16 6 0.000000112 0.000001048 -0.000000124 17 6 0.000000198 0.000001359 0.000000183 18 6 0.000000305 0.000001212 0.000000863 19 6 0.000000166 0.000001174 0.000001142 20 6 0.000000150 0.000001134 0.000000782 21 6 0.000000050 0.000000240 0.000000048 22 6 -0.000000074 -0.000000190 -0.000000281 23 6 -0.000000208 -0.000000838 -0.000000996 24 6 -0.000000194 -0.000001044 -0.000000452 25 6 -0.000000269 -0.000001627 -0.000000201 26 6 -0.000000375 -0.000002027 -0.000000622 27 6 -0.000000444 -0.000002548 -0.000000373 28 6 -0.000000398 -0.000002704 0.000000234 29 6 -0.000000282 -0.000002284 0.000000617 30 6 -0.000000209 -0.000001773 0.000000408 31 6 -0.000000482 -0.000003230 0.000000488 32 1 0.000000378 0.000002813 -0.000000711 33 1 0.000000340 0.000001867 0.000000802 34 1 0.000000114 0.000000969 -0.000000583 35 1 0.000000262 0.000001092 0.000001053 36 1 0.000000039 0.000000052 0.000000456 37 1 -0.000000246 -0.000001020 -0.000001382 38 1 -0.000000348 -0.000001922 -0.000001053 39 1 -0.000000465 -0.000002871 -0.000000669 40 1 -0.000000311 -0.000002395 0.000001089 41 1 -0.000000186 -0.000001445 0.000000695 42 1 0.000000151 0.000000824 0.000000457 43 1 0.000000098 0.000000767 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000016 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 68 90 93 96 DE= -8.14D-11 DEPred=-3.74D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00154 0.00205 0.00269 0.00714 Eigenvalues --- 0.01193 0.01343 0.01563 0.01594 0.01777 Eigenvalues --- 0.01822 0.01901 0.01979 0.02001 0.02051 Eigenvalues --- 0.02096 0.02115 0.02150 0.02183 0.02196 Eigenvalues --- 0.02204 0.02208 0.02232 0.02268 0.02404 Eigenvalues --- 0.02494 0.02525 0.02560 0.02718 0.02884 Eigenvalues --- 0.03239 0.03692 0.04182 0.05257 0.05689 Eigenvalues --- 0.05939 0.05956 0.06732 0.06775 0.07445 Eigenvalues --- 0.08048 0.08503 0.09142 0.10236 0.12551 Eigenvalues --- 0.13083 0.14119 0.15526 0.15884 0.15962 Eigenvalues --- 0.15990 0.16004 0.16008 0.16040 0.16185 Eigenvalues --- 0.16468 0.16949 0.17916 0.19786 0.21060 Eigenvalues --- 0.22002 0.22292 0.22801 0.22863 0.23824 Eigenvalues --- 0.23939 0.24408 0.24608 0.24878 0.25026 Eigenvalues --- 0.25350 0.26006 0.27680 0.27736 0.28901 Eigenvalues --- 0.29686 0.30579 0.30935 0.32296 0.32570 Eigenvalues --- 0.33330 0.34104 0.34422 0.34566 0.34981 Eigenvalues --- 0.35033 0.35271 0.35409 0.35415 0.35432 Eigenvalues --- 0.35505 0.35624 0.35665 0.35714 0.35981 Eigenvalues --- 0.36184 0.36709 0.39457 0.40079 0.42320 Eigenvalues --- 0.42564 0.44152 0.45809 0.46166 0.46346 Eigenvalues --- 0.46645 0.47525 0.48079 0.49190 0.49977 Eigenvalues --- 0.50990 0.51907 0.52153 0.52612 0.54227 Eigenvalues --- 0.55216 0.55534 0.56870 0.59865 0.60983 Eigenvalues --- 0.64643 0.68873 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.91653066D-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: 0.74130 0.25870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 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0.00001 0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 0.00001 0.00000 -2.48426 D56 0.52013 0.00000 -0.00000 0.00001 0.00000 0.52014 D57 1.22941 0.00000 -0.00000 0.00001 0.00001 1.22942 D58 -2.04938 0.00000 -0.00000 0.00001 0.00001 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 -0.00000 0.00000 0.00000 0.50801 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 -0.00000 -0.00000 2.65605 D73 2.74674 -0.00000 0.00000 -0.00000 -0.00000 2.74673 D74 -0.25209 -0.00000 0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11270 -0.00000 -0.00000 -0.00001 -0.00001 -0.11272 D76 3.01565 -0.00000 -0.00000 -0.00001 -0.00001 3.01564 D77 1.20686 -0.00000 -0.00000 -0.00001 -0.00001 1.20685 D78 -1.94797 -0.00000 -0.00000 -0.00001 -0.00001 -1.94799 D79 -2.73000 -0.00000 -0.00000 -0.00001 -0.00001 -2.73002 D80 0.39835 -0.00000 -0.00000 -0.00001 -0.00001 0.39833 D81 0.00815 -0.00000 0.00000 -0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 -0.00000 0.00001 -0.00000 0.00001 -3.13248 D84 0.00316 -0.00000 0.00001 -0.00000 0.00000 0.00317 D85 -3.06020 0.00000 0.00006 -0.00000 0.00006 -3.06014 D86 0.08271 0.00000 0.00006 -0.00000 0.00005 0.08277 D87 0.08759 0.00000 0.00006 -0.00000 0.00006 0.08765 D88 -3.05268 0.00000 0.00006 -0.00000 0.00006 -3.05263 D89 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D90 0.01177 0.00000 0.00001 0.00000 0.00001 0.01178 D91 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D92 -3.13113 0.00000 0.00001 0.00000 0.00001 -3.13112 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00001 -0.00000 -0.00001 3.13358 D100 -0.00531 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.774406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646962 5.300927 7.296891 2 9 0 -1.111848 7.920850 3.842887 3 9 0 3.888522 9.620326 3.883630 4 8 0 3.115312 5.624539 4.903761 5 1 0 3.257245 5.387640 3.965624 6 7 0 5.256031 7.457452 0.950122 7 7 0 4.349326 6.053447 2.457861 8 7 0 4.951165 7.088705 3.082003 9 7 0 2.054266 7.542680 8.479326 10 7 0 -0.391007 9.413504 15.446508 11 6 0 4.555402 6.320520 1.180827 12 6 0 5.483272 7.914975 2.169700 13 6 0 4.939547 7.173751 4.534411 14 6 0 3.539845 6.927046 5.063275 15 6 0 2.419475 8.005367 4.927427 16 6 0 1.063620 7.509112 4.595366 17 6 0 0.117117 8.359796 4.155088 18 6 0 0.345491 9.791138 4.256636 19 6 0 1.633092 10.179856 4.202753 20 6 0 2.658674 9.344419 4.365310 21 6 0 3.075543 7.577845 6.296612 22 6 0 2.296291 6.917811 7.364835 23 6 0 1.009164 5.522545 8.872338 24 6 0 1.323806 6.765003 9.351216 25 6 0 0.953311 7.318350 10.667588 26 6 0 0.295796 6.536086 11.626610 27 6 0 -0.053173 7.070065 12.856676 28 6 0 0.257729 8.404741 13.144183 29 6 0 0.917596 9.195913 12.197681 30 6 0 1.260897 8.651207 10.969346 31 6 0 -0.101653 8.963467 14.419483 32 1 0 4.187276 5.673314 0.398030 33 1 0 6.011077 8.818783 2.437570 34 1 0 0.834592 6.458305 4.722752 35 1 0 -0.486022 10.427053 4.555333 36 1 0 3.702735 8.371904 6.689565 37 1 0 0.445236 4.733793 9.348274 38 1 0 0.056427 5.499057 11.418360 39 1 0 -0.561527 6.461222 13.595653 40 1 0 1.156087 10.228391 12.427154 41 1 0 1.771413 9.254523 10.228349 42 1 0 5.326019 8.148719 4.820254 43 1 0 5.584868 6.391851 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138596 0.000000 3 F 5.944085 5.281436 0.000000 4 O 2.826278 4.926193 4.195812 0.000000 5 H 3.701064 5.051850 4.280288 0.977940 0.000000 6 N 7.612980 7.009473 3.892759 4.855256 4.168035 7 N 5.593324 5.935479 3.868822 2.772937 1.977192 8 N 5.646166 6.166971 2.860231 2.972026 2.558080 9 N 2.567003 5.627065 5.366706 4.194014 5.144402 10 N 9.353227 11.721419 12.331151 11.738826 12.701497 11 C 6.848711 6.462611 4.317244 4.051973 3.211008 12 C 6.916546 6.804057 2.896378 4.281171 3.816800 13 C 4.688271 6.136427 2.741149 2.421634 2.518700 14 C 3.349076 4.910727 2.960894 1.379202 1.911667 15 C 3.677653 3.695079 2.419856 2.480542 2.911944 16 C 3.537598 2.338463 3.597758 2.802884 3.115961 17 C 4.644139 1.341826 3.985740 4.126902 4.327819 18 C 5.576645 2.406866 3.566704 5.044921 5.287135 19 C 5.777355 3.573136 2.345608 4.841415 5.065514 20 C 5.095837 4.064026 1.349320 3.786285 4.021707 21 C 2.868058 4.865456 3.264222 2.399379 3.203672 22 C 1.743720 5.002561 4.685890 2.898316 3.849609 23 C 1.714040 5.962042 7.068926 4.493981 5.398881 24 C 2.543265 6.132706 6.680204 4.928489 5.885568 25 C 3.989078 7.155727 7.741876 6.384744 7.345208 26 C 4.700823 8.030279 9.076010 7.346924 8.293360 27 C 6.077130 9.115537 10.127010 8.682033 9.635363 28 C 6.764204 9.414033 10.020886 9.154227 10.116617 29 C 6.302430 8.691778 8.839116 8.413438 9.367159 30 C 4.986015 7.546507 7.619119 7.027866 7.980501 31 C 8.197754 10.675764 11.285263 10.585191 11.547810 32 H 7.361125 6.708142 5.274236 4.631749 3.697877 33 H 7.418478 7.315549 2.690503 4.966966 4.657389 34 H 2.936947 2.588789 4.475376 2.435079 2.754780 35 H 6.192166 2.679606 4.498736 6.012915 6.305195 36 H 3.745123 5.611349 3.076743 3.328991 4.064991 37 H 2.444168 6.549132 8.099182 5.260839 6.108014 38 H 4.422167 8.038517 9.404359 7.198092 8.111777 39 H 6.774814 9.876731 11.140299 9.474607 10.415040 40 H 7.130249 9.173762 8.990425 9.035235 9.972223 41 H 4.923399 7.132041 6.698614 6.582864 7.508809 42 H 5.270590 6.515620 2.260374 3.356440 3.554402 43 H 4.715357 6.956701 3.797953 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613861 6.142411 0.000000 10 N 15.679936 14.229044 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190832 14.595423 13 C 3.609401 2.432180 1.454941 4.901359 12.349298 14 C 4.488279 2.864719 2.437908 3.775627 11.377416 15 C 4.915813 3.692299 3.264247 3.600479 10.978740 16 C 5.555789 4.181358 4.192853 4.008448 11.112602 17 C 6.123274 5.109934 5.112261 4.808249 11.351857 18 C 6.363374 5.765121 5.467645 5.080019 11.220440 19 C 5.578242 5.239258 4.671285 5.041940 11.450166 20 C 4.687261 4.162590 3.462749 4.531744 11.493402 21 C 5.775290 4.322305 3.753788 2.410081 9.955261 22 C 7.085183 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251486 7.177758 2.308169 7.766579 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973991 8.577685 2.459861 5.388407 26 C 11.808482 10.036434 9.746187 3.743106 4.831444 27 C 13.042382 11.338027 10.981255 4.881173 3.508998 28 C 13.212703 11.681919 11.180687 5.072631 2.595989 29 C 12.179977 10.794255 10.188502 4.225086 3.509226 30 C 10.852235 9.419774 8.847015 2.838744 4.832686 31 C 14.573831 13.090448 12.553253 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334004 14.511128 34 H 5.897470 4.200832 4.476118 4.095769 11.190811 35 H 7.401841 6.848971 6.548150 5.492758 10.938648 36 H 6.015826 4.868331 4.027366 2.570663 9.722536 37 H 10.054403 8.028772 8.069396 3.351700 7.732235 38 H 11.851380 9.951225 9.796953 4.099472 5.634631 39 H 13.955139 12.179210 11.887823 5.847112 3.488654 40 H 12.498397 11.270037 10.563716 4.858509 3.489131 41 H 10.072613 8.790507 8.116148 2.463634 5.650709 42 H 3.932006 3.305298 2.070183 4.945753 12.132656 43 H 4.146389 2.796538 2.086435 5.127378 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630108 4.123115 2.682686 1.560916 0.000000 16 C 5.026368 5.057856 3.890886 2.586393 1.481512 17 C 5.718676 5.738924 4.980604 3.820032 2.454177 18 C 6.263317 5.854236 5.294641 4.365499 2.817863 19 C 5.706698 4.907837 4.480994 3.867425 2.423211 20 C 4.783562 3.852578 3.153216 2.665953 1.471819 21 C 5.471938 4.789803 2.596758 1.469774 1.577298 22 C 6.610771 6.175808 3.881186 2.616044 2.671874 23 C 8.507169 8.406350 6.082105 4.783924 4.869878 24 C 8.797501 8.378410 6.036743 4.829443 4.723230 25 C 10.196537 9.648348 7.316205 6.184788 5.964150 26 C 11.282956 10.874024 8.501196 7.331717 7.179684 27 C 12.574825 12.065552 9.705570 8.582967 8.358335 28 C 12.881610 12.164927 9.877395 8.846296 8.505747 29 C 11.952932 11.092637 8.887684 7.932446 7.518619 30 C 10.587775 9.787965 7.558025 6.561099 6.185807 31 C 14.280594 13.503626 11.239726 10.244323 9.867785 32 H 1.080353 3.137429 4.463952 4.873964 5.392497 33 H 3.152731 1.080371 2.872463 4.071852 4.445294 34 H 5.138934 5.500016 4.171089 2.766598 2.224218 35 H 7.325766 6.901756 6.326231 5.358699 3.800649 36 H 5.939816 4.879372 2.758616 2.181506 2.210484 37 H 9.279998 9.329182 7.023212 5.722603 5.843347 38 H 11.212612 10.992043 8.604546 7.386505 7.348320 39 H 13.428726 13.007897 10.624294 9.478382 9.295639 40 H 12.381707 11.370655 9.270426 8.414743 7.923629 41 H 9.910431 8.972966 6.840148 5.934854 5.484538 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734951 4.063663 3.638045 2.650376 22 C 3.088539 4.138913 4.660743 4.591245 3.875164 23 C 4.716132 5.576575 6.321872 6.624565 6.135219 24 C 4.820736 5.567693 6.005775 6.185753 5.770140 25 C 6.076219 6.648044 6.898147 7.102423 6.836076 26 C 7.139659 7.692950 8.056944 8.377295 8.136118 27 C 8.348007 8.798297 9.029056 9.349046 9.199462 28 C 8.633301 8.990307 8.995460 9.219102 9.149653 29 C 7.788569 8.125463 7.983846 8.086962 8.024927 30 C 6.478497 6.915726 6.870072 6.947092 6.785840 31 C 9.999314 10.284458 10.206294 10.434104 10.433165 32 H 5.544819 6.156206 6.826758 6.427184 5.617200 33 H 5.554157 6.156242 6.029373 4.912753 3.902701 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390943 4.382289 3.706258 2.727272 37 H 5.538495 6.342298 7.177149 7.585973 7.140526 38 H 7.183871 7.806576 8.354389 8.744183 8.444171 39 H 9.205669 9.653466 9.956318 10.337851 10.192240 40 H 8.290955 8.543897 8.222264 8.238365 8.248183 41 H 5.939523 6.357809 6.163000 6.097802 5.930477 42 H 4.315985 5.255442 5.274549 4.259640 2.958277 43 H 4.670258 5.864390 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100913 4.723391 3.020294 2.507315 1.401423 27 C 7.285681 5.975239 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207723 4.267536 2.792419 29 C 6.488258 5.517875 4.955797 3.765195 2.422334 30 C 5.126353 4.131490 3.774830 2.485975 1.400777 31 C 8.831510 7.726766 6.621532 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891671 33 H 5.004946 6.456877 8.791505 8.601570 9.775761 34 H 2.958423 3.054229 4.257369 4.664340 6.007899 35 H 4.882088 5.286714 6.702710 6.299728 7.006809 36 H 1.085501 2.132712 4.487613 3.914820 4.949139 37 H 4.931510 3.482868 1.080120 2.213077 2.945958 38 H 6.298312 4.843648 2.718545 2.735317 2.162842 39 H 8.231107 6.870130 5.065362 4.654247 3.406312 40 H 6.949335 6.155248 5.899432 4.635147 3.406689 41 H 4.468844 3.733020 4.043199 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201773 7.348566 43 H 3.087649 4.117416 6.093170 6.141809 7.421070 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915075 13.234431 13.614935 12.740929 11.365926 33 H 11.059548 12.181580 12.161579 11.015695 9.766448 34 H 6.925288 8.205065 8.662673 7.960901 6.634041 35 H 8.108873 8.964877 8.855014 7.867104 6.880765 36 H 6.273107 7.337226 7.316505 6.226984 4.935293 37 H 2.908851 4.244463 5.283933 5.315333 4.317327 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615696 9.730533 9.748893 8.657785 7.388441 43 H 8.523847 9.739722 9.983865 9.070060 7.753029 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058777 5.528103 6.131061 0.000000 35 H 9.979543 7.856266 7.020239 4.186050 0.000000 36 H 8.635679 6.862986 4.858766 3.969441 5.130718 37 H 6.626190 9.746406 9.768498 4.951868 7.500182 38 H 4.586269 11.770385 11.275328 6.808588 8.466436 39 H 2.674212 14.048102 13.162827 8.982067 9.872229 40 H 2.674194 13.215017 11.195969 8.583398 8.043728 41 H 4.599858 10.737627 8.880364 6.245645 6.217230 42 H 11.057515 5.194269 2.568165 4.799992 6.248265 43 H 11.346349 4.809672 3.514610 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626486 2.240996 0.000000 39 H 8.338386 4.694445 2.459315 0.000000 40 H 6.546136 6.338409 4.959185 4.301993 0.000000 41 H 4.126987 4.792732 4.296607 4.958212 2.482295 42 H 2.485797 7.482428 8.850103 10.701331 8.920667 43 H 3.242063 6.968858 8.560466 10.613140 9.504461 41 42 43 41 H 0.000000 42 H 6.565480 0.000000 43 H 7.117902 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048504115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000052 0.000034 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000116 -0.000001024 2 9 0.000000204 0.000001463 -0.000000076 3 9 0.000000109 0.000001267 0.000001062 4 8 0.000000087 0.000000827 -0.000000853 5 1 0.000000128 0.000001283 -0.000000851 6 7 0.000000387 0.000002572 0.000000141 7 7 0.000000282 0.000001900 -0.000000498 8 7 0.000000245 0.000001604 -0.000000032 9 7 -0.000000119 -0.000000665 -0.000000160 10 7 -0.000000539 -0.000003655 0.000000684 11 6 0.000000340 0.000002459 -0.000000393 12 6 0.000000311 0.000001960 0.000000379 13 6 0.000000186 0.000000971 -0.000000027 14 6 0.000000067 0.000000726 -0.000000178 15 6 0.000000088 0.000001077 0.000000145 16 6 0.000000240 0.000001054 -0.000000076 17 6 0.000000159 0.000001126 0.000000205 18 6 0.000000202 0.000001220 0.000000831 19 6 0.000000518 0.000001236 0.000001077 20 6 0.000000247 0.000001032 0.000000772 21 6 0.000000061 0.000000237 0.000000111 22 6 -0.000000013 -0.000000221 -0.000000296 23 6 -0.000000175 -0.000000878 -0.000001026 24 6 -0.000000208 -0.000001076 -0.000000378 25 6 -0.000000243 -0.000001610 -0.000000218 26 6 -0.000000396 -0.000002042 -0.000000507 27 6 -0.000000394 -0.000002362 -0.000000334 28 6 -0.000000428 -0.000002614 0.000000360 29 6 -0.000000388 -0.000002418 0.000000789 30 6 -0.000000230 -0.000001685 0.000000451 31 6 -0.000000374 -0.000003408 0.000000108 32 1 0.000000383 0.000002807 -0.000000710 33 1 0.000000334 0.000001855 0.000000801 34 1 0.000000103 0.000001034 -0.000000595 35 1 0.000000178 0.000001159 0.000001094 36 1 0.000000012 0.000000042 0.000000447 37 1 -0.000000249 -0.000001023 -0.000001350 38 1 -0.000000409 -0.000001939 -0.000001091 39 1 -0.000000509 -0.000002858 -0.000000738 40 1 -0.000000254 -0.000002437 0.000001080 41 1 -0.000000133 -0.000001471 0.000000710 42 1 0.000000157 0.000000806 0.000000459 43 1 0.000000089 0.000000758 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000051 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 68 90 93 97 DE= -3.64D-11 DEPred=-3.77D-12 R= 9.64D+00 Trust test= 9.64D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00063 0.00180 0.00257 0.00703 Eigenvalues --- 0.00871 0.01262 0.01540 0.01591 0.01784 Eigenvalues --- 0.01820 0.01909 0.01956 0.02004 0.02046 Eigenvalues --- 0.02096 0.02121 0.02150 0.02182 0.02200 Eigenvalues --- 0.02201 0.02206 0.02232 0.02265 0.02391 Eigenvalues --- 0.02471 0.02514 0.02557 0.02703 0.02865 Eigenvalues --- 0.03270 0.03559 0.04221 0.05146 0.05707 Eigenvalues --- 0.05891 0.05959 0.06690 0.06816 0.07434 Eigenvalues --- 0.07807 0.08223 0.08862 0.09198 0.12121 Eigenvalues --- 0.13061 0.13386 0.15470 0.15866 0.15956 Eigenvalues --- 0.15978 0.16000 0.16006 0.16027 0.16179 Eigenvalues --- 0.16341 0.16904 0.17919 0.19405 0.21050 Eigenvalues --- 0.22003 0.22314 0.22765 0.22865 0.23810 Eigenvalues --- 0.23918 0.24455 0.24634 0.24753 0.24999 Eigenvalues --- 0.25315 0.25984 0.27508 0.27745 0.28849 Eigenvalues --- 0.29727 0.30283 0.30821 0.32103 0.32524 Eigenvalues --- 0.33319 0.33939 0.34342 0.34560 0.34985 Eigenvalues --- 0.35043 0.35274 0.35401 0.35417 0.35428 Eigenvalues --- 0.35504 0.35619 0.35668 0.35717 0.35977 Eigenvalues --- 0.36178 0.36567 0.39542 0.40026 0.42304 Eigenvalues --- 0.42548 0.44058 0.45733 0.45897 0.46208 Eigenvalues --- 0.46595 0.47496 0.48096 0.49152 0.50084 Eigenvalues --- 0.50698 0.51960 0.52133 0.52537 0.54185 Eigenvalues --- 0.55261 0.56277 0.56754 0.59761 0.60996 Eigenvalues --- 0.64656 0.68556 1.29866 Eigenvalue 1 is 4.68D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.41975 0.41499 0.40583 0.40107 -0.22539 D76 D77 D79 D78 D80 1 -0.22073 -0.20757 -0.20563 -0.20291 -0.20097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.10429969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13777 0.86223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 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-2.48426 0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22942 0.00000 -0.00001 0.00000 -0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 0.00001 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32193 D62 -0.03007 0.00000 0.00000 -0.00000 -0.00000 -0.03008 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27034 D72 2.65605 -0.00000 0.00000 0.00001 0.00001 2.65606 D73 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0.01177 D91 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D92 -3.13112 -0.00000 -0.00001 -0.00000 -0.00001 -3.13113 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 -0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00001 0.00000 0.00001 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.886814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646954 5.300933 7.296889 2 9 0 -1.111854 7.920803 3.842863 3 9 0 3.888496 9.620336 3.883628 4 8 0 3.115326 5.624541 4.903769 5 1 0 3.257268 5.387638 3.965634 6 7 0 5.256042 7.457460 0.950128 7 7 0 4.349347 6.053451 2.457871 8 7 0 4.951169 7.088722 3.082011 9 7 0 2.054259 7.542685 8.479326 10 7 0 -0.390967 9.413500 15.446525 11 6 0 4.555427 6.320520 1.180836 12 6 0 5.483270 7.914993 2.169705 13 6 0 4.939544 7.173773 4.534417 14 6 0 3.539844 6.927053 5.063278 15 6 0 2.419463 8.005362 4.927417 16 6 0 1.063614 7.509090 4.595353 17 6 0 0.117104 8.359763 4.155068 18 6 0 0.345462 9.791107 4.256611 19 6 0 1.633059 10.179843 4.202735 20 6 0 2.658648 9.344414 4.365299 21 6 0 3.075529 7.577854 6.296608 22 6 0 2.296283 6.917817 7.364833 23 6 0 1.009161 5.522548 8.872338 24 6 0 1.323802 6.765007 9.351216 25 6 0 0.953311 7.318352 10.667591 26 6 0 0.295729 6.536112 11.626585 27 6 0 -0.053230 7.070089 12.856654 28 6 0 0.257748 8.404741 13.144193 29 6 0 0.917680 9.195890 12.197717 30 6 0 1.260971 8.651186 10.969379 31 6 0 -0.101624 8.963465 14.419497 32 1 0 4.187314 5.673305 0.398041 33 1 0 6.011061 8.818809 2.437573 34 1 0 0.834598 6.458281 4.722741 35 1 0 -0.486062 10.427013 4.555297 36 1 0 3.702710 8.371923 6.689561 37 1 0 0.445241 4.733792 9.348276 38 1 0 0.056295 5.499103 11.418310 39 1 0 -0.561636 6.461264 13.595610 40 1 0 1.156229 10.228349 12.427214 41 1 0 1.771537 9.254485 10.228402 42 1 0 5.326004 8.148747 4.820258 43 1 0 5.584874 6.391883 4.943741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138583 0.000000 3 F 5.944082 5.281437 0.000000 4 O 2.826281 4.926194 4.195814 0.000000 5 H 3.701066 5.051853 4.280293 0.977940 0.000000 6 N 7.612982 7.009472 3.892768 4.855258 4.168037 7 N 5.593327 5.935480 3.868829 2.772938 1.977193 8 N 5.646169 6.166968 2.860234 2.972027 2.558080 9 N 2.567003 5.627081 5.366703 4.194013 5.144402 10 N 9.353229 11.721467 12.331146 11.738825 12.701497 11 C 6.848713 6.462612 4.317252 4.051975 3.211010 12 C 6.916549 6.804054 2.896383 4.281172 3.816801 13 C 4.688276 6.136426 2.741150 2.421634 2.518699 14 C 3.349077 4.910727 2.960896 1.379202 1.911667 15 C 3.677649 3.695079 2.419855 2.480543 2.911944 16 C 3.537590 2.338463 3.597759 2.802885 3.115961 17 C 4.644128 1.341826 3.985739 4.126902 4.327821 18 C 5.576633 2.406865 3.566702 5.044921 5.287137 19 C 5.777348 3.573138 2.345607 4.841419 5.065521 20 C 5.095831 4.064024 1.349320 3.786286 4.021710 21 C 2.868058 4.865456 3.264219 2.399378 3.203672 22 C 1.743720 5.002564 4.685887 2.898315 3.849610 23 C 1.714040 5.962042 7.068923 4.493982 5.398882 24 C 2.543265 6.132718 6.680200 4.928489 5.885569 25 C 3.989079 7.155750 7.741872 6.384743 7.345209 26 C 4.700824 8.030255 9.076001 7.346928 8.293363 27 C 6.077132 9.115527 10.127002 8.682036 9.635366 28 C 6.764206 9.414072 10.020881 9.154226 10.116618 29 C 6.302432 8.691861 8.839116 8.413433 9.367157 30 C 4.986016 7.546588 7.619121 7.027861 7.980500 31 C 8.197756 10.675809 11.285259 10.585190 11.547811 32 H 7.361127 6.708146 5.274245 4.631751 3.697879 33 H 7.418479 7.315543 2.690502 4.966966 4.657390 34 H 2.936940 2.588790 4.475376 2.435079 2.754780 35 H 6.192155 2.679602 4.498735 6.012916 6.305197 36 H 3.745125 5.611348 3.076737 3.328991 4.064991 37 H 2.444167 6.549134 8.099179 5.260839 6.108015 38 H 4.422169 8.038445 9.404348 7.198101 8.111783 39 H 6.774816 9.876693 11.140288 9.474612 10.415044 40 H 7.130251 9.173879 8.990429 9.035228 9.972220 41 H 4.923400 7.132164 6.698621 6.582855 7.508806 42 H 5.270593 6.515617 2.260372 3.356439 3.554401 43 H 4.715368 6.956702 3.797954 2.586326 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613861 6.142408 0.000000 10 N 15.679934 14.229042 13.668366 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412437 12 C 1.322247 2.198672 1.340954 7.190830 14.595415 13 C 3.609401 2.432179 1.454941 4.901354 12.349284 14 C 4.488281 2.864720 2.437908 3.775626 11.377412 15 C 4.915812 3.692298 3.264244 3.600486 10.978752 16 C 5.555788 4.181357 4.192850 4.008461 11.112629 17 C 6.123273 5.109934 5.112257 4.808264 11.351894 18 C 6.363374 5.765122 5.467641 5.080031 11.220476 19 C 5.578246 5.239263 4.671286 5.041949 11.450186 20 C 4.687264 4.162593 3.462749 4.531748 11.493411 21 C 5.775290 4.322305 3.753786 2.410080 9.955258 22 C 7.085184 5.388922 5.041845 1.300434 8.874880 23 C 9.194634 7.251488 7.177759 2.308168 7.766582 24 C 9.301628 7.561642 7.250208 1.377876 6.863508 25 C 10.628355 8.973992 8.577682 2.459861 5.388408 26 C 11.808485 10.036438 9.746192 3.743108 4.831444 27 C 13.042384 11.338030 10.981257 4.881174 3.508999 28 C 13.212702 11.681918 11.180681 5.072630 2.595989 29 C 12.179974 10.794251 10.188488 4.225084 3.509226 30 C 10.852233 9.419769 8.847001 2.838740 4.832686 31 C 14.573830 13.090447 12.553245 6.477042 1.158032 32 H 2.151787 2.100872 3.128988 8.564559 16.168073 33 H 2.153095 3.226284 2.128820 7.333999 14.511114 34 H 5.897468 4.200830 4.476115 4.095783 11.190839 35 H 7.401840 6.848971 6.548147 5.492776 10.938697 36 H 6.015826 4.868331 4.027365 2.570658 9.722525 37 H 10.054405 8.028775 8.069397 3.351700 7.732241 38 H 11.851386 9.951234 9.796967 4.099477 5.634631 39 H 13.955142 12.179216 11.887830 5.847114 3.488655 40 H 12.498391 11.270030 10.563695 4.858505 3.489131 41 H 10.072609 8.790499 8.116126 2.463627 5.650709 42 H 3.932007 3.305298 2.070184 4.945745 12.132637 43 H 4.146387 2.796536 2.086435 5.127372 12.455895 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622940 1.516485 0.000000 15 C 4.630108 4.123112 2.682685 1.560917 0.000000 16 C 5.026367 5.057853 3.890885 2.586394 1.481512 17 C 5.718677 5.738921 4.980603 3.820033 2.454176 18 C 6.263319 5.854233 5.294639 4.365500 2.817862 19 C 5.706705 4.907839 4.480995 3.867429 2.423214 20 C 4.783566 3.852579 3.153217 2.665955 1.471818 21 C 5.471938 4.789802 2.596758 1.469773 1.577299 22 C 6.610772 6.175808 3.881185 2.616044 2.671876 23 C 8.507171 8.406351 6.082106 4.783924 4.869878 24 C 8.797503 8.378409 6.036740 4.829442 4.723235 25 C 10.196539 9.648345 7.316200 6.184787 5.964158 26 C 11.282959 10.874028 8.501205 7.331720 7.179679 27 C 12.574828 12.065553 9.705575 8.582969 8.358334 28 C 12.881612 12.164921 9.877385 8.846293 8.505758 29 C 11.952933 11.092625 8.887661 7.932439 7.518641 30 C 10.587776 9.787954 7.558001 6.561092 6.185830 31 C 14.280595 13.503619 11.239714 10.244320 9.867797 32 H 1.080353 3.137429 4.463951 4.873965 5.392498 33 H 3.152730 1.080371 2.872464 4.071852 4.445289 34 H 5.138932 5.500013 4.171088 2.766598 2.224219 35 H 7.325767 6.901754 6.326232 5.358701 3.800650 36 H 5.939817 4.879372 2.758617 2.181506 2.210484 37 H 9.280000 9.329183 7.023212 5.722602 5.843348 38 H 11.212617 10.992055 8.604570 7.386514 7.348305 39 H 13.428729 13.007902 10.624306 9.478386 9.295631 40 H 12.381707 11.370637 9.270391 8.414733 7.923660 41 H 9.910431 8.972948 6.840110 5.934843 5.484575 42 H 4.145068 2.665484 1.087028 2.177604 2.912048 43 H 3.901834 3.166302 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758866 2.369195 1.346077 0.000000 20 C 2.442432 2.733712 2.358426 1.332742 0.000000 21 C 2.635679 3.734951 4.063662 3.638046 2.650374 22 C 3.088543 4.138915 4.660744 4.591246 3.875163 23 C 4.716134 5.576575 6.321869 6.624563 6.135216 24 C 4.820746 5.567704 6.005783 6.185758 5.770141 25 C 6.076234 6.648063 6.898163 7.102432 6.836080 26 C 7.139648 7.692931 8.056922 8.377278 8.136107 27 C 8.348004 8.798289 9.029044 9.349035 9.199454 28 C 8.633324 8.990338 8.995489 9.219118 9.149661 29 C 7.788616 8.125530 7.983914 8.087006 8.024949 30 C 6.478545 6.915794 6.870141 6.947137 6.785864 31 C 9.999340 10.284493 10.206328 10.434123 10.433174 32 H 5.544820 6.156209 6.826762 6.427192 5.617205 33 H 5.554152 6.156235 6.029367 4.912750 3.902699 34 H 1.082994 2.110138 3.400627 3.841611 3.432883 35 H 3.304145 2.190323 1.088587 2.162421 3.331263 36 H 3.477789 4.390942 4.382287 3.706256 2.727270 37 H 5.538497 6.342299 7.177148 7.585973 7.140523 38 H 7.183835 7.806521 8.354331 8.744143 8.444148 39 H 9.205651 9.653436 9.956284 10.337825 10.192224 40 H 8.291019 8.543992 8.222364 8.238432 8.248217 41 H 5.939597 6.357914 6.163112 6.097879 5.930518 42 H 4.315982 5.255439 5.274546 4.259640 2.958276 43 H 4.670259 5.864390 6.283177 5.524001 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401422 27 C 7.285682 5.975240 4.404354 3.778543 2.422139 28 C 7.450708 6.306153 5.207725 4.267537 2.792419 29 C 6.488254 5.517873 4.955800 3.765195 2.422334 30 C 5.126348 4.131487 3.774833 2.485975 1.400777 31 C 8.831508 7.726766 6.621535 5.705482 4.230376 32 H 6.297338 7.325367 9.051911 9.463131 10.891676 33 H 5.004944 6.456875 8.791504 8.601567 9.775755 34 H 2.958425 3.054234 4.257373 4.664353 6.007916 35 H 4.882090 5.286718 6.702709 6.299741 7.006832 36 H 1.085501 2.132710 4.487612 3.914817 4.949134 37 H 4.931509 3.482868 1.080120 2.213077 2.945960 38 H 6.298318 4.843652 2.718543 2.735318 2.162842 39 H 8.231110 6.870133 5.065362 4.654248 3.406312 40 H 6.949328 6.155245 5.899435 4.635147 3.406689 41 H 4.468836 3.733015 4.043202 2.677204 2.147321 42 H 2.751393 4.143580 6.476990 6.201768 7.348557 43 H 3.087651 4.117418 6.093174 6.141807 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915077 13.234434 13.614941 12.740936 11.365933 33 H 11.059551 12.181580 12.161569 11.015676 9.766430 34 H 6.925280 8.205066 8.662697 7.960947 6.634088 35 H 8.108849 8.964866 8.855054 7.867194 6.880853 36 H 6.273112 7.337227 7.316496 6.226965 4.935273 37 H 2.908849 4.244464 5.283938 5.315339 4.317333 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615703 9.730535 9.748878 8.657755 7.388411 43 H 8.523864 9.739732 9.983851 9.070023 7.752993 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451852 4.168926 0.000000 34 H 10.058804 5.528102 6.131056 0.000000 35 H 9.979590 7.856268 7.020233 4.186050 0.000000 36 H 8.635669 6.862987 4.858764 3.969442 5.130720 37 H 6.626196 9.746409 9.768497 4.951872 7.500183 38 H 4.586269 11.770386 11.275341 6.808556 8.466369 39 H 2.674211 14.048104 13.162832 8.982054 9.872190 40 H 2.674195 13.215025 11.195942 8.583459 8.043859 41 H 4.599858 10.737636 8.880337 6.245712 6.217371 42 H 11.057499 5.194269 2.568166 4.799990 6.248264 43 H 11.346331 4.809669 3.514610 4.755878 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626500 2.240987 0.000000 39 H 8.338392 4.694445 2.459315 0.000000 40 H 6.546110 6.338416 4.959185 4.301993 0.000000 41 H 4.126954 4.792739 4.296606 4.958212 2.482295 42 H 2.485796 7.482426 8.850125 10.701341 8.920624 43 H 3.242065 6.968861 8.560507 10.613164 9.504406 41 42 43 41 H 0.000000 42 H 6.565433 0.000000 43 H 7.117842 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277821 0.0637782 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4043455961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000034 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1219 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1219 348. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 -0.000000055 -0.000000971 2 9 0.000000100 0.000001364 -0.000000163 3 9 0.000000149 0.000001104 0.000001088 4 8 -0.000000030 0.000000574 -0.000001029 5 1 0.000000088 0.000001278 -0.000000788 6 7 0.000000245 0.000002351 0.000000269 7 7 0.000000286 0.000001909 -0.000000531 8 7 0.000000323 0.000001562 -0.000000174 9 7 -0.000000180 -0.000000628 -0.000000080 10 7 -0.000000597 -0.000003711 0.000000683 11 6 0.000000264 0.000002301 -0.000000716 12 6 0.000000391 0.000002356 0.000000756 13 6 0.000000130 0.000000944 0.000000105 14 6 0.000000357 0.000001444 -0.000000281 15 6 -0.000000120 0.000000466 0.000000590 16 6 0.000000218 0.000001024 -0.000000123 17 6 0.000000310 0.000001414 0.000000211 18 6 0.000000125 0.000001489 0.000000827 19 6 0.000000119 0.000000525 0.000001112 20 6 0.000000719 0.000001736 0.000000614 21 6 0.000000123 0.000000216 0.000000049 22 6 -0.000000103 -0.000000213 -0.000000486 23 6 -0.000000334 -0.000000826 -0.000000867 24 6 -0.000000139 -0.000001190 -0.000000419 25 6 -0.000000233 -0.000001646 -0.000000215 26 6 -0.000000378 -0.000002068 -0.000000433 27 6 -0.000000397 -0.000002699 -0.000000454 28 6 -0.000000433 -0.000002661 0.000000253 29 6 -0.000000314 -0.000002275 0.000000626 30 6 -0.000000277 -0.000001631 0.000000429 31 6 -0.000000309 -0.000003193 0.000000282 32 1 0.000000355 0.000002790 -0.000000696 33 1 0.000000381 0.000001810 0.000000774 34 1 0.000000111 0.000001016 -0.000000560 35 1 0.000000295 0.000001121 0.000001131 36 1 0.000000085 0.000000027 0.000000353 37 1 -0.000000264 -0.000001022 -0.000001392 38 1 -0.000000385 -0.000001931 -0.000001043 39 1 -0.000000481 -0.000002893 -0.000000707 40 1 -0.000000289 -0.000002385 0.000001061 41 1 -0.000000203 -0.000001442 0.000000767 42 1 0.000000224 0.000000840 0.000000429 43 1 0.000000011 0.000000805 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 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 0.000000394 RMS 0.000000085 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 68 90 91 93 98 DE= 1.20D-10 DEPred=-4.89D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00100 0.00195 0.00212 0.00520 Eigenvalues --- 0.00936 0.01209 0.01491 0.01594 0.01688 Eigenvalues --- 0.01816 0.01863 0.01932 0.01995 0.02040 Eigenvalues --- 0.02091 0.02123 0.02147 0.02161 0.02183 Eigenvalues --- 0.02200 0.02206 0.02226 0.02262 0.02384 Eigenvalues --- 0.02446 0.02521 0.02555 0.02703 0.02872 Eigenvalues --- 0.03200 0.03502 0.04104 0.05204 0.05681 Eigenvalues --- 0.05891 0.05956 0.06259 0.06707 0.07424 Eigenvalues --- 0.07552 0.08424 0.08991 0.09322 0.12230 Eigenvalues --- 0.12942 0.13691 0.15454 0.15628 0.15932 Eigenvalues --- 0.15972 0.16003 0.16015 0.16030 0.16159 Eigenvalues --- 0.16420 0.16970 0.17943 0.19541 0.20798 Eigenvalues --- 0.21805 0.22121 0.22722 0.22843 0.23730 Eigenvalues --- 0.23948 0.24435 0.24614 0.24753 0.24999 Eigenvalues --- 0.25376 0.26009 0.27579 0.27720 0.28874 Eigenvalues --- 0.29434 0.29805 0.30748 0.32435 0.32450 Eigenvalues --- 0.32724 0.33372 0.34368 0.34547 0.34950 Eigenvalues --- 0.35038 0.35280 0.35410 0.35429 0.35440 Eigenvalues --- 0.35499 0.35603 0.35679 0.35713 0.35966 Eigenvalues --- 0.36118 0.36194 0.38991 0.40103 0.42142 Eigenvalues --- 0.42584 0.42926 0.45723 0.46011 0.46536 Eigenvalues --- 0.46646 0.47524 0.48093 0.49475 0.49735 Eigenvalues --- 0.50561 0.51818 0.52043 0.52623 0.54292 Eigenvalues --- 0.55288 0.55495 0.56808 0.59840 0.60643 Eigenvalues --- 0.64533 0.68218 1.29699 Eigenvalue 1 is 6.31D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50258 0.49855 0.48079 0.47676 0.06195 D83 D90 D76 D75 D78 1 0.06105 0.05794 -0.05494 -0.05140 -0.05076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.03626360D-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: 0.71595 0.28405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53569 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 3.06652 D55 -2.48426 0.00000 0.00000 0.00002 0.00002 -2.48425 D56 0.52014 -0.00000 -0.00000 0.00001 0.00001 0.52015 D57 1.22942 -0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 -0.00001 -0.00001 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 -0.00001 -0.00001 -2.55852 D61 2.32193 0.00000 0.00000 0.00001 0.00001 2.32195 D62 -0.03008 0.00000 0.00000 0.00001 0.00001 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00001 0.00001 0.50801 D69 0.50609 -0.00000 0.00000 0.00001 0.00001 0.50609 D70 -2.43535 0.00000 0.00000 0.00001 0.00002 -2.43533 D71 -0.27034 -0.00000 -0.00000 -0.00000 -0.00001 -0.27035 D72 2.65606 -0.00000 -0.00000 -0.00001 -0.00002 2.65604 D73 2.74674 -0.00000 -0.00000 -0.00001 -0.00001 2.74672 D74 -0.25210 0.00000 0.00000 -0.00000 -0.00000 -0.25210 D75 -0.11273 0.00000 0.00000 0.00004 0.00004 -0.11269 D76 3.01562 0.00000 0.00000 0.00004 0.00004 3.01566 D77 1.20683 0.00000 0.00000 0.00004 0.00005 1.20688 D78 -1.94800 0.00000 0.00000 0.00004 0.00005 -1.94795 D79 -2.73003 0.00000 0.00000 0.00004 0.00005 -2.72999 D80 0.39832 0.00000 0.00000 0.00004 0.00005 0.39837 D81 0.00815 0.00000 0.00000 -0.00000 -0.00000 0.00814 D82 -3.13939 -0.00000 -0.00000 -0.00001 -0.00001 -3.13940 D83 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D84 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D85 -3.06021 0.00000 0.00002 -0.00000 0.00001 -3.06019 D86 0.08270 0.00000 0.00002 -0.00000 0.00002 0.08272 D87 0.08758 0.00000 0.00002 0.00000 0.00002 0.08760 D88 -3.05270 0.00000 0.00002 0.00000 0.00002 -3.05267 D89 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13544 D90 0.01177 0.00000 0.00000 0.00000 0.00001 0.01178 D91 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D92 -3.13113 -0.00000 0.00000 -0.00000 0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 -0.00001 -0.00001 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00001 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 -0.00000 0.00000 0.00000 3.13358 D100 -0.00531 0.00000 -0.00000 0.00000 -0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.148658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647031 5.300898 7.296917 2 9 0 -1.111852 7.920842 3.842946 3 9 0 3.888515 9.620313 3.883610 4 8 0 3.115320 5.624532 4.903757 5 1 0 3.257236 5.387641 3.965616 6 7 0 5.256011 7.457474 0.950102 7 7 0 4.349286 6.053473 2.457836 8 7 0 4.951156 7.088709 3.081983 9 7 0 2.054288 7.542670 8.479331 10 7 0 -0.391090 9.413544 15.446461 11 6 0 4.555357 6.320557 1.180802 12 6 0 5.483273 7.914977 2.169685 13 6 0 4.939551 7.173747 4.534392 14 6 0 3.539856 6.927037 5.063271 15 6 0 2.419485 8.005363 4.927448 16 6 0 1.063624 7.509107 4.595401 17 6 0 0.117116 8.359791 4.155132 18 6 0 0.345490 9.791134 4.256677 19 6 0 1.633091 10.179842 4.202775 20 6 0 2.658679 9.344411 4.365317 21 6 0 3.075570 7.577833 6.296616 22 6 0 2.296329 6.917795 7.364846 23 6 0 1.009226 5.522518 8.872361 24 6 0 1.323840 6.764989 9.351225 25 6 0 0.953323 7.318346 10.667588 26 6 0 0.295764 6.536098 11.626594 27 6 0 -0.053227 7.070087 12.856648 28 6 0 0.257696 8.404757 13.144161 29 6 0 0.917606 9.195913 12.197676 30 6 0 1.260929 8.651197 10.969352 31 6 0 -0.101713 8.963495 14.419448 32 1 0 4.187209 5.673367 0.398003 33 1 0 6.011106 8.818767 2.437561 34 1 0 0.834599 6.458301 4.722788 35 1 0 -0.486015 10.427051 4.555391 36 1 0 3.702771 8.371886 6.689566 37 1 0 0.445316 4.733756 9.348301 38 1 0 0.056374 5.499075 11.418339 39 1 0 -0.561617 6.461257 13.595612 40 1 0 1.156112 10.228387 12.427153 41 1 0 1.771477 9.254502 10.228369 42 1 0 5.326025 8.148715 4.820235 43 1 0 5.584879 6.391849 4.943703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138624 0.000000 3 F 5.944095 5.281432 0.000000 4 O 2.826275 4.926190 4.195807 0.000000 5 H 3.701061 5.051840 4.280275 0.977939 0.000000 6 N 7.612990 7.009489 3.892735 4.855267 4.168049 7 N 5.593323 5.935455 3.868784 2.772939 1.977197 8 N 5.646166 6.166975 2.860215 2.972031 2.558087 9 N 2.567003 5.627035 5.366715 4.194017 5.144400 10 N 9.353227 11.721315 12.331151 11.738830 12.701495 11 C 6.848718 6.462599 4.317203 4.051981 3.211019 12 C 6.916551 6.804080 2.896371 4.281179 3.816810 13 C 4.688262 6.136426 2.741146 2.421635 2.518703 14 C 3.349074 4.910726 2.960895 1.379202 1.911665 15 C 3.677662 3.695082 2.419858 2.480545 2.911944 16 C 3.537619 2.338463 3.597755 2.802885 3.115956 17 C 4.644166 1.341827 3.985735 4.126901 4.327811 18 C 5.576674 2.406868 3.566705 5.044923 5.287130 19 C 5.777370 3.573132 2.345607 4.841408 5.065500 20 C 5.095852 4.064028 1.349318 3.786283 4.021699 21 C 2.868058 4.865455 3.264231 2.399380 3.203671 22 C 1.743719 5.002558 4.685901 2.898316 3.849607 23 C 1.714040 5.962042 7.068937 4.493980 5.398878 24 C 2.543265 6.132677 6.680213 4.928491 5.885566 25 C 3.989079 7.155676 7.741884 6.384747 7.345207 26 C 4.700823 8.030198 9.076014 7.346930 8.293361 27 C 6.077131 9.115443 10.127014 8.682039 9.635364 28 C 6.764204 9.413949 10.020890 9.154230 10.116616 29 C 6.302431 8.691722 8.839124 8.413440 9.367156 30 C 4.986016 7.546468 7.619130 7.027867 7.980499 31 C 8.197754 10.675669 11.285265 10.585195 11.547808 32 H 7.361132 6.708116 5.274188 4.631755 3.697886 33 H 7.418483 7.315593 2.690525 4.966974 4.657400 34 H 2.936966 2.588787 4.475371 2.435079 2.754776 35 H 6.192196 2.679615 4.498736 6.012917 6.305190 36 H 3.745119 5.611353 3.076761 3.328990 4.064988 37 H 2.444165 6.549139 8.099192 5.260835 6.108008 38 H 4.422169 8.038425 9.404363 7.198102 8.111782 39 H 6.774814 9.876621 11.140300 9.474614 10.415042 40 H 7.130250 9.173714 8.990434 9.035235 9.972218 41 H 4.923401 7.132031 6.698629 6.582864 7.508806 42 H 5.270580 6.515618 2.260377 3.356440 3.554404 43 H 4.715341 6.956701 3.797951 2.586328 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184912 1.350378 0.000000 9 N 8.182149 6.613859 6.142417 0.000000 10 N 15.679936 14.229042 13.668386 7.617148 0.000000 11 C 1.355256 1.320838 2.088350 7.811365 15.412428 12 C 1.322248 2.198671 1.340953 7.190840 14.595432 13 C 3.609402 2.432183 1.454943 4.901366 12.349319 14 C 4.488286 2.864714 2.437910 3.775630 11.377420 15 C 4.915826 3.692288 3.264254 3.600462 10.978704 16 C 5.555805 4.181343 4.192860 4.008423 11.112542 17 C 6.123286 5.109910 5.112264 4.808224 11.351774 18 C 6.363382 5.765096 5.467648 5.079999 11.220356 19 C 5.578236 5.239222 4.671278 5.041925 11.450109 20 C 4.687255 4.162560 3.462743 4.531740 11.493373 21 C 5.775294 4.322298 3.753789 2.410082 9.955261 22 C 7.085189 5.388918 5.041848 1.300435 8.874880 23 C 9.194641 7.251486 7.177761 2.308169 7.766580 24 C 9.301633 7.561640 7.250215 1.377877 6.863507 25 C 10.628359 8.973990 8.577693 2.459861 5.388407 26 C 11.808491 10.036438 9.746201 3.743108 4.831444 27 C 13.042389 11.338030 10.981270 4.881175 3.508999 28 C 13.212705 11.681918 11.180697 5.072631 2.595989 29 C 12.179977 10.794251 10.188508 4.225086 3.509224 30 C 10.852236 9.419768 8.847019 2.838742 4.832685 31 C 14.573832 13.090446 12.553263 6.477042 1.158032 32 H 2.151787 2.100872 3.128987 8.564550 16.168050 33 H 2.153096 3.226283 2.128819 7.334017 14.511145 34 H 5.897490 4.200824 4.476126 4.095743 11.190752 35 H 7.401849 6.848946 6.548152 5.492731 10.938538 36 H 6.015825 4.868323 4.027365 2.570671 9.722549 37 H 10.054411 8.028770 8.069396 3.351702 7.732240 38 H 11.851393 9.951234 9.796972 4.099477 5.634630 39 H 13.955148 12.179216 11.887840 5.847114 3.488656 40 H 12.498392 11.270028 10.563718 4.858507 3.489130 41 H 10.072612 8.790499 8.116147 2.463632 5.650706 42 H 3.932002 3.305296 2.070183 4.945759 12.132678 43 H 4.146391 2.796556 2.086437 5.127389 12.455953 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481681 2.537104 0.000000 14 C 4.058648 3.622945 1.516484 0.000000 15 C 4.630106 4.123133 2.682687 1.560918 0.000000 16 C 5.026364 5.057877 3.890886 2.586394 1.481514 17 C 5.718662 5.738945 4.980604 3.820032 2.454179 18 C 6.263298 5.854256 5.294643 4.365504 2.817866 19 C 5.706667 4.907847 4.480988 3.867421 2.423206 20 C 4.783536 3.852585 3.153212 2.665953 1.471820 21 C 5.471935 4.789808 2.596757 1.469775 1.577292 22 C 6.610772 6.175814 3.881186 2.616045 2.671868 23 C 8.507173 8.406356 6.082104 4.783925 4.869876 24 C 8.797502 8.378417 6.036748 4.829445 4.723216 25 C 10.196536 9.648356 7.316216 6.184792 5.964129 26 C 11.282959 10.874037 8.501216 7.331724 7.179658 27 C 12.574825 12.065565 9.705593 8.582974 8.358305 28 C 12.881605 12.164936 9.877413 8.846300 8.505717 29 C 11.952925 11.092642 8.887695 7.932448 7.518595 30 C 10.587769 9.787970 7.558031 6.561100 6.185787 31 C 14.280587 13.503635 11.239745 10.244327 9.867752 32 H 1.080353 3.137428 4.463953 4.873960 5.392488 33 H 3.152729 1.080371 2.872459 4.071863 4.445324 34 H 5.138938 5.500038 4.171090 2.766597 2.224219 35 H 7.325748 6.901776 6.326231 5.358701 3.800649 36 H 5.939810 4.879373 2.758612 2.181505 2.210480 37 H 9.280001 9.329186 7.023206 5.722600 5.843346 38 H 11.212620 10.992061 8.604572 7.386515 7.348294 39 H 13.428727 13.007912 10.624320 9.478389 9.295606 40 H 12.381696 11.370656 9.270432 8.414743 7.923605 41 H 9.910423 8.972967 6.840146 5.934854 5.484526 42 H 4.145065 2.665478 1.087028 2.177604 2.912047 43 H 3.901849 3.166295 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416216 1.453000 0.000000 19 C 2.758853 2.369185 1.346075 0.000000 20 C 2.442432 2.733714 2.358434 1.332740 0.000000 21 C 2.635675 3.734951 4.063667 3.638044 2.650380 22 C 3.088533 4.138911 4.660748 4.591245 3.875169 23 C 4.716131 5.576578 6.321881 6.624569 6.135227 24 C 4.820715 5.567671 6.005760 6.185741 5.770138 25 C 6.076185 6.648002 6.898110 7.102398 6.836066 26 C 7.139610 7.692887 8.056886 8.377255 8.136100 27 C 8.347952 8.798223 9.028986 9.348998 9.199440 28 C 8.633251 8.990241 8.995395 9.219057 9.149632 29 C 7.788532 8.125416 7.983800 8.086932 8.024913 30 C 6.478469 6.915694 6.870043 6.947073 6.785833 31 C 9.999258 10.284382 10.206218 10.434052 10.433140 32 H 5.544806 6.156180 6.826726 6.427140 5.617166 33 H 5.554192 6.156283 6.029419 4.912791 3.902731 34 H 1.082994 2.110137 3.400628 3.841598 3.432883 35 H 3.304145 2.190328 1.088586 2.162421 3.331267 36 H 3.477788 4.390947 4.382300 3.706266 2.727282 37 H 5.538497 6.342306 7.177164 7.585981 7.140535 38 H 7.183820 7.806507 8.354325 8.744139 8.444152 39 H 9.205607 9.653381 9.956235 10.337794 10.192214 40 H 8.290921 8.543856 8.222224 8.238340 8.248170 41 H 5.939511 6.357800 6.162996 6.097801 5.930479 42 H 4.315982 5.255439 5.274549 4.259635 2.958272 43 H 4.670259 5.864390 6.283180 5.523992 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865867 3.587787 2.539875 1.475228 0.000000 26 C 6.100917 4.723393 3.020293 2.507316 1.401423 27 C 7.285684 5.975241 4.404353 3.778543 2.422140 28 C 7.450711 6.306153 5.207723 4.267536 2.792418 29 C 6.488258 5.517875 4.955799 3.765196 2.422334 30 C 5.126353 4.131489 3.774832 2.485976 1.400777 31 C 8.831511 7.726766 6.621532 5.705481 4.230375 32 H 6.297331 7.325362 9.051911 9.463124 10.891665 33 H 5.004957 6.456887 8.791513 8.601582 9.775775 34 H 2.958418 3.054220 4.257363 4.664316 6.007863 35 H 4.882089 5.286715 6.702717 6.299706 7.006761 36 H 1.085501 2.132713 4.487614 3.914826 4.949149 37 H 4.931510 3.482868 1.080120 2.213079 2.945962 38 H 6.298318 4.843652 2.718543 2.735318 2.162843 39 H 8.231112 6.870132 5.065360 4.654247 3.406312 40 H 6.949333 6.155247 5.899434 4.635147 3.406689 41 H 4.468843 3.733020 4.043203 2.677207 2.147322 42 H 2.751392 4.143581 6.476989 6.201778 7.348577 43 H 3.087647 4.117416 6.093167 6.141819 7.421089 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428148 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437957 2.455463 3.722564 32 H 11.915071 13.234424 13.614923 12.740915 11.365915 33 H 11.059567 12.181601 12.161596 11.015708 9.766459 34 H 6.925238 8.205010 8.662623 7.960864 6.634012 35 H 8.108798 8.964786 8.854928 7.867043 6.880724 36 H 6.273121 7.337241 7.316517 6.226992 4.935299 37 H 2.908852 4.244465 5.283938 5.315340 4.317334 38 H 1.084479 2.132797 3.385555 3.875010 3.404176 39 H 2.148891 1.084066 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393442 2.147254 1.083371 42 H 8.615717 9.730557 9.748911 8.657795 7.388446 43 H 8.523882 9.739761 9.983897 9.070079 7.753041 31 32 33 34 35 31 C 0.000000 32 H 15.027333 0.000000 33 H 13.451881 4.168925 0.000000 34 H 10.058722 5.528100 6.131092 0.000000 35 H 9.979444 7.856234 7.020282 4.186051 0.000000 36 H 8.635692 6.862977 4.858771 3.969438 5.130724 37 H 6.626195 9.746409 9.768503 4.951865 7.500198 38 H 4.586268 11.770386 11.275351 6.808534 8.466355 39 H 2.674213 14.048096 13.162850 8.982005 9.872123 40 H 2.674195 13.214999 11.195978 8.583365 8.043673 41 H 4.599856 10.737616 8.880371 6.245631 6.217219 42 H 11.057536 5.194265 2.568159 4.799990 6.248261 43 H 11.346384 4.809687 3.514591 4.755878 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626503 2.240992 0.000000 39 H 8.338403 4.694445 2.459314 0.000000 40 H 6.546141 6.338417 4.959185 4.301995 0.000000 41 H 4.126988 4.792741 4.296608 4.958212 2.482292 42 H 2.485791 7.482423 8.850129 10.701358 8.920673 43 H 3.242055 6.968850 8.560509 10.613187 9.504473 41 42 43 41 H 0.000000 42 H 6.565477 0.000000 43 H 7.117900 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277845 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056278102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000045 -0.000022 0.000015 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000254 -0.000001067 2 9 0.000001207 0.000001878 0.000000070 3 9 0.000000998 0.000001655 0.000000637 4 8 0.000000261 0.000000865 -0.000000464 5 1 0.000000127 0.000000995 -0.000001707 6 7 0.000000315 0.000002528 0.000001616 7 7 0.000000196 0.000001440 -0.000000948 8 7 0.000000184 0.000002350 0.000001350 9 7 -0.000000218 -0.000001050 -0.000000384 10 7 -0.000000310 -0.000003972 0.000000327 11 6 0.000000098 0.000001980 -0.000000608 12 6 0.000000861 0.000002028 -0.000000864 13 6 0.000000349 0.000000755 -0.000000582 14 6 -0.000000683 0.000001824 0.000000197 15 6 0.000000381 0.000000015 -0.000001380 16 6 0.000000322 0.000001175 0.000000075 17 6 -0.000001494 0.000001050 0.000000187 18 6 0.000001088 0.000000350 0.000000808 19 6 0.000000224 0.000002422 0.000000774 20 6 -0.000000865 0.000000708 0.000001968 21 6 0.000000681 0.000000030 0.000000643 22 6 -0.000000182 0.000000216 0.000000048 23 6 -0.000000063 -0.000000662 -0.000001471 24 6 -0.000000189 -0.000001013 -0.000000123 25 6 -0.000000297 -0.000001859 -0.000000209 26 6 -0.000000287 -0.000001571 -0.000000610 27 6 -0.000000169 -0.000002290 -0.000000764 28 6 -0.000000440 -0.000002677 0.000000567 29 6 -0.000000389 -0.000002911 0.000000405 30 6 -0.000000289 -0.000001684 0.000000527 31 6 -0.000000735 -0.000002867 0.000000841 32 1 0.000000340 0.000002758 -0.000000869 33 1 0.000000216 0.000002079 0.000000823 34 1 0.000000088 0.000000833 -0.000000532 35 1 0.000000104 0.000001104 0.000001074 36 1 0.000000012 0.000000229 0.000000611 37 1 -0.000000318 -0.000000929 -0.000001096 38 1 -0.000000372 -0.000002114 -0.000001203 39 1 -0.000000506 -0.000002819 -0.000000535 40 1 -0.000000305 -0.000002343 0.000001236 41 1 -0.000000124 -0.000001556 0.000000505 42 1 0.000000136 0.000000825 0.000000535 43 1 0.000000168 0.000000482 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003972 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001079 RMS 0.000000243 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 32 68 84 90 91 93 99 DE= -5.50D-11 DEPred=-4.15D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00133 0.00207 0.00235 0.00544 Eigenvalues --- 0.00950 0.01264 0.01476 0.01574 0.01694 Eigenvalues --- 0.01811 0.01862 0.01917 0.01987 0.02049 Eigenvalues --- 0.02092 0.02128 0.02146 0.02159 0.02182 Eigenvalues --- 0.02196 0.02206 0.02226 0.02254 0.02392 Eigenvalues --- 0.02479 0.02506 0.02559 0.02627 0.02760 Eigenvalues --- 0.03224 0.03603 0.04227 0.05253 0.05702 Eigenvalues --- 0.05932 0.05954 0.06525 0.06732 0.07385 Eigenvalues --- 0.07558 0.08447 0.09146 0.10061 0.12400 Eigenvalues --- 0.12862 0.14018 0.15326 0.15513 0.15945 Eigenvalues --- 0.15963 0.16002 0.16008 0.16035 0.16186 Eigenvalues --- 0.16469 0.16858 0.17946 0.19610 0.20649 Eigenvalues --- 0.21638 0.22078 0.22707 0.22801 0.23556 Eigenvalues --- 0.23922 0.24347 0.24599 0.24727 0.24995 Eigenvalues --- 0.25342 0.26046 0.27601 0.27792 0.28891 Eigenvalues --- 0.29335 0.30247 0.30569 0.32178 0.32473 Eigenvalues --- 0.33181 0.33730 0.34284 0.34475 0.34954 Eigenvalues --- 0.35032 0.35271 0.35341 0.35390 0.35431 Eigenvalues --- 0.35498 0.35585 0.35663 0.35694 0.35970 Eigenvalues --- 0.36179 0.36314 0.39150 0.40094 0.41632 Eigenvalues --- 0.42548 0.42688 0.45713 0.45998 0.46525 Eigenvalues --- 0.46908 0.47263 0.48022 0.48962 0.49763 Eigenvalues --- 0.50068 0.51836 0.52171 0.52492 0.54089 Eigenvalues --- 0.55098 0.55880 0.56809 0.59994 0.60648 Eigenvalues --- 0.64554 0.68181 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.29117962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06607 0.67363 0.26031 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98065 0.00000 0.00001 -0.00000 0.00001 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 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3.06653 D55 -2.48425 -0.00000 -0.00002 -0.00000 -0.00002 -2.48427 D56 0.52015 -0.00000 -0.00001 -0.00001 -0.00001 0.52013 D57 1.22942 0.00000 -0.00000 -0.00001 -0.00001 1.22941 D58 -2.04937 0.00000 0.00001 -0.00001 -0.00000 -2.04938 D59 -0.20650 -0.00000 0.00000 -0.00000 0.00000 -0.20650 D60 -2.55852 -0.00000 0.00001 -0.00000 0.00001 -2.55851 D61 2.32195 -0.00000 -0.00001 0.00000 -0.00001 2.32194 D62 -0.03007 -0.00000 -0.00001 0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 -0.00000 -2.83375 D68 0.50801 0.00000 -0.00001 0.00000 -0.00001 0.50800 D69 0.50609 -0.00000 -0.00000 0.00000 -0.00000 0.50609 D70 -2.43533 -0.00000 -0.00001 0.00000 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65604 0.00000 0.00001 -0.00001 0.00001 2.65605 D73 2.74672 0.00000 0.00001 0.00001 0.00002 2.74674 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25209 D75 -0.11269 0.00000 -0.00004 0.00003 -0.00001 -0.11270 D76 3.01566 0.00000 -0.00004 0.00002 -0.00001 3.01565 D77 1.20688 -0.00000 -0.00004 0.00002 -0.00001 1.20686 D78 -1.94795 -0.00000 -0.00004 0.00002 -0.00002 -1.94797 D79 -2.72999 -0.00000 -0.00004 0.00002 -0.00002 -2.73000 D80 0.39837 -0.00000 -0.00004 0.00002 -0.00002 0.39835 D81 0.00814 0.00000 0.00000 -0.00000 0.00000 0.00815 D82 -3.13940 0.00000 0.00001 -0.00000 0.00001 -3.13939 D83 -3.13249 -0.00000 -0.00000 0.00000 -0.00000 -3.13249 D84 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D85 -3.06019 0.00000 0.00000 0.00000 0.00000 -3.06019 D86 0.08272 -0.00000 -0.00000 0.00000 0.00000 0.08272 D87 0.08760 -0.00000 -0.00000 0.00000 0.00000 0.08760 D88 -3.05267 -0.00000 -0.00000 0.00000 -0.00000 -3.05267 D89 -3.13544 -0.00000 -0.00001 0.00000 -0.00001 -3.13545 D90 0.01178 -0.00000 -0.00000 -0.00000 -0.00000 0.01177 D91 0.00483 -0.00000 -0.00000 -0.00000 -0.00000 0.00483 D92 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13113 D93 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D94 -0.00394 0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00246 0.00000 0.00000 -0.00000 0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.110217D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647001 5.300912 7.296905 2 9 0 -1.111847 7.920835 3.842904 3 9 0 3.888519 9.620329 3.883639 4 8 0 3.115321 5.624538 4.903761 5 1 0 3.257251 5.387641 3.965623 6 7 0 5.256007 7.457466 0.950113 7 7 0 4.349321 6.053451 2.457856 8 7 0 4.951159 7.088712 3.081996 9 7 0 2.054272 7.542678 8.479327 10 7 0 -0.391032 9.413517 15.446493 11 6 0 4.555385 6.320530 1.180820 12 6 0 5.483254 7.914987 2.169690 13 6 0 4.939550 7.173754 4.534403 14 6 0 3.539852 6.927046 5.063275 15 6 0 2.419479 8.005364 4.927434 16 6 0 1.063624 7.509105 4.595379 17 6 0 0.117117 8.359785 4.155101 18 6 0 0.345488 9.791128 4.256644 19 6 0 1.633088 10.179851 4.202757 20 6 0 2.658672 9.344416 4.365316 21 6 0 3.075556 7.577842 6.296615 22 6 0 2.296309 6.917806 7.364840 23 6 0 1.009197 5.522532 8.872349 24 6 0 1.323820 6.764998 9.351219 25 6 0 0.953313 7.318349 10.667587 26 6 0 0.295757 6.536100 11.626593 27 6 0 -0.053219 7.070083 12.856655 28 6 0 0.257718 8.404748 13.144175 29 6 0 0.917624 9.195906 12.197689 30 6 0 1.260932 8.651196 10.969358 31 6 0 -0.101672 8.963478 14.419471 32 1 0 4.187257 5.673324 0.398025 33 1 0 6.011057 8.818797 2.437559 34 1 0 0.834599 6.458298 4.722770 35 1 0 -0.486027 10.427040 4.555340 36 1 0 3.702747 8.371903 6.689566 37 1 0 0.445282 4.733773 9.348290 38 1 0 0.056357 5.499081 11.418332 39 1 0 -0.561605 6.461252 13.595619 40 1 0 1.156140 10.228376 12.427172 41 1 0 1.771478 9.254501 10.228373 42 1 0 5.326025 8.148721 4.820247 43 1 0 5.584874 6.391853 4.943716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138614 0.000000 3 F 5.944085 5.281439 0.000000 4 O 2.826276 4.926190 4.195811 0.000000 5 H 3.701063 5.051846 4.280289 0.977940 0.000000 6 N 7.612977 7.009458 3.892759 4.855254 4.168033 7 N 5.593322 5.935472 3.868826 2.772936 1.977191 8 N 5.646163 6.166964 2.860231 2.972025 2.558078 9 N 2.567003 5.627053 5.366698 4.194015 5.144402 10 N 9.353228 11.721389 12.331136 11.738828 12.701497 11 C 6.848709 6.462599 4.317246 4.051972 3.211007 12 C 6.916543 6.804045 2.896375 4.281169 3.816798 13 C 4.688266 6.136425 2.741148 2.421633 2.518698 14 C 3.349075 4.910725 2.960892 1.379202 1.911668 15 C 3.677659 3.695079 2.419855 2.480543 2.911944 16 C 3.537610 2.338463 3.597760 2.802883 3.115959 17 C 4.644156 1.341826 3.985742 4.126899 4.327815 18 C 5.576662 2.406865 3.566704 5.044919 5.287131 19 C 5.777368 3.573138 2.345607 4.841415 5.065513 20 C 5.095844 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865458 3.264217 2.399379 3.203672 22 C 1.743720 5.002562 4.685886 2.898316 3.849609 23 C 1.714040 5.962046 7.068923 4.493980 5.398880 24 C 2.543265 6.132696 6.680197 4.928490 5.885568 25 C 3.989079 7.155709 7.741867 6.384745 7.345208 26 C 4.700824 8.030233 9.075998 7.346928 8.293363 27 C 6.077131 9.115490 10.126997 8.682037 9.635365 28 C 6.764205 9.414007 10.020873 9.154228 10.116618 29 C 6.302431 8.691777 8.839105 8.413437 9.367157 30 C 4.986016 7.546512 7.619111 7.027865 7.980500 31 C 8.197755 10.675735 11.285249 10.585193 11.547810 32 H 7.361124 6.708129 5.274239 4.631748 3.697876 33 H 7.418473 7.315537 2.690496 4.966963 4.657387 34 H 2.936956 2.588789 4.475378 2.435078 2.754781 35 H 6.192187 2.679605 4.498735 6.012914 6.305192 36 H 3.745122 5.611351 3.076736 3.328991 4.064991 37 H 2.444167 6.549143 8.099180 5.260837 6.108012 38 H 4.422169 8.038451 9.404348 7.198100 8.111782 39 H 6.774815 9.876669 11.140284 9.474612 10.415043 40 H 7.130250 9.173775 8.990415 9.035232 9.972220 41 H 4.923400 7.132071 6.698608 6.582860 7.508806 42 H 5.270585 6.515621 2.260373 3.356439 3.554401 43 H 4.715347 6.956698 3.797952 2.586322 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613862 6.142412 0.000000 10 N 15.679931 14.229044 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412431 12 C 1.322247 2.198672 1.340954 7.190831 14.595421 13 C 3.609400 2.432179 1.454941 4.901364 12.349306 14 C 4.488278 2.864720 2.437907 3.775627 11.377416 15 C 4.915808 3.692299 3.264246 3.600472 10.978728 16 C 5.555781 4.181356 4.192850 4.008436 11.112582 17 C 6.123260 5.109928 5.112254 4.808239 11.351833 18 C 6.363357 5.765114 5.467637 5.080012 11.220418 19 C 5.578227 5.239254 4.671279 5.041937 11.450150 20 C 4.687253 4.162589 3.462746 4.531738 11.493388 21 C 5.775287 4.322305 3.753787 2.410081 9.955260 22 C 7.085180 5.388921 5.041845 1.300434 8.874880 23 C 9.194629 7.251485 7.177756 2.308169 7.766581 24 C 9.301623 7.561641 7.250210 1.377876 6.863508 25 C 10.628350 8.973992 8.577687 2.459861 5.388408 26 C 11.808481 10.036437 9.746194 3.743108 4.831444 27 C 13.042380 11.338030 10.981262 4.881174 3.508998 28 C 13.212698 11.681920 11.180689 5.072631 2.595989 29 C 12.179971 10.794254 10.188500 4.225085 3.509226 30 C 10.852229 9.419772 8.847012 2.838741 4.832687 31 C 14.573826 13.090449 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168061 33 H 2.153095 3.226285 2.128820 7.334002 14.511127 34 H 5.897467 4.200834 4.476117 4.095754 11.190788 35 H 7.401823 6.848964 6.548143 5.492753 10.938623 36 H 6.015823 4.868331 4.027366 2.570667 9.722539 37 H 10.054399 8.028771 8.069393 3.351700 7.732238 38 H 11.851382 9.951232 9.796965 4.099477 5.634630 39 H 13.955138 12.179215 11.887832 5.847114 3.488654 40 H 12.498389 11.270034 10.563710 4.858507 3.489132 41 H 10.072606 8.790503 8.116140 2.463630 5.650709 42 H 3.932006 3.305298 2.070183 4.945758 12.132665 43 H 4.146390 2.796535 2.086435 5.127387 12.455932 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622937 1.516485 0.000000 15 C 4.630106 4.123110 2.682687 1.560917 0.000000 16 C 5.026363 5.057849 3.890885 2.586393 1.481512 17 C 5.718665 5.738913 4.980603 3.820031 2.454176 18 C 6.263304 5.854222 5.294639 4.365499 2.817862 19 C 5.706688 4.907825 4.480994 3.867426 2.423212 20 C 4.783558 3.852571 3.153216 2.665953 1.471819 21 C 5.471936 4.789800 2.596759 1.469773 1.577298 22 C 6.610769 6.175805 3.881187 2.616044 2.671873 23 C 8.507166 8.406347 6.082104 4.783923 4.869878 24 C 8.797499 8.378408 6.036747 4.829443 4.723225 25 C 10.196535 9.648347 7.316211 6.184789 5.964142 26 C 11.282955 10.874027 8.501210 7.331721 7.179670 27 C 12.574823 12.065554 9.705584 8.582970 8.358321 28 C 12.881606 12.164926 9.877403 8.846296 8.505737 29 C 11.952928 11.092632 8.887685 7.932443 7.518614 30 C 10.587771 9.787960 7.558023 6.561096 6.185804 31 C 14.280590 13.503624 11.239734 10.244323 9.867774 32 H 1.080353 3.137429 4.463951 4.873963 5.392495 33 H 3.152731 1.080371 2.872464 4.071849 4.445288 34 H 5.138933 5.500014 4.171089 2.766598 2.224218 35 H 7.325752 6.901742 6.326231 5.358700 3.800649 36 H 5.939815 4.879370 2.758618 2.181506 2.210483 37 H 9.279995 9.329179 7.023209 5.722601 5.843349 38 H 11.212613 10.992051 8.604568 7.386513 7.348303 39 H 13.428724 13.007902 10.624312 9.478386 9.295621 40 H 12.381702 11.370646 9.270421 8.414739 7.923627 41 H 9.910426 8.972956 6.840138 5.934849 5.484542 42 H 4.145068 2.665483 1.087028 2.177605 2.912053 43 H 3.901835 3.166304 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063666 3.638050 2.650376 22 C 3.088537 4.138914 4.660748 4.591249 3.875164 23 C 4.716133 5.576580 6.321879 6.624572 6.135220 24 C 4.820727 5.567686 6.005772 6.185752 5.770136 25 C 6.076205 6.648030 6.898136 7.102416 6.836068 26 C 7.139630 7.692915 8.056912 8.377273 8.136102 27 C 8.347979 8.798261 9.029022 9.349023 9.199445 28 C 8.633283 8.990287 8.995442 9.219089 9.149641 29 C 7.788564 8.125462 7.983848 8.086963 8.024922 30 C 6.478496 6.915731 6.870081 6.947098 6.785839 31 C 9.999295 10.284436 10.206273 10.434088 10.433152 32 H 5.544814 6.156195 6.826744 6.427173 5.617196 33 H 5.554149 6.156230 6.029359 4.912739 3.902692 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331263 36 H 3.477788 4.390945 4.382293 3.706263 2.727272 37 H 5.538499 6.342308 7.177162 7.585984 7.140529 38 H 7.183834 7.806527 8.354343 8.744153 8.444152 39 H 9.205633 9.653418 9.956272 10.337819 10.192219 40 H 8.290957 8.543908 8.222279 8.238375 8.248182 41 H 5.939536 6.357835 6.163032 6.097825 5.930484 42 H 4.315986 5.255443 5.274552 4.259644 2.958280 43 H 4.670257 5.864388 6.283177 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401423 27 C 7.285683 5.975240 4.404354 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726766 6.621533 5.705482 4.230375 32 H 6.297336 7.325363 9.051905 9.463124 10.891667 33 H 5.004942 6.456874 8.791501 8.601568 9.775760 34 H 2.958420 3.054223 4.257364 4.664327 6.007881 35 H 4.882094 5.286720 6.702721 6.299727 7.006799 36 H 1.085501 2.132712 4.487613 3.914823 4.949143 37 H 4.931509 3.482868 1.080120 2.213077 2.945959 38 H 6.298317 4.843652 2.718544 2.735318 2.162842 39 H 8.231110 6.870132 5.065362 4.654247 3.406312 40 H 6.949331 6.155246 5.899434 4.635147 3.406689 41 H 4.468840 3.733017 4.043201 2.677205 2.147321 42 H 2.751396 4.143584 6.476991 6.201778 7.348572 43 H 3.087651 4.117418 6.093169 6.141817 7.421082 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915070 13.234426 13.614930 12.740924 11.365922 33 H 11.059552 12.181584 12.161578 11.015689 9.766441 34 H 6.925256 8.205034 8.662651 7.960892 6.634035 35 H 8.108836 8.964838 8.854994 7.867110 6.880779 36 H 6.273116 7.337234 7.316508 6.226982 4.935290 37 H 2.908850 4.244463 5.283937 5.315337 4.317331 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615712 9.730549 9.748901 8.657785 7.388439 43 H 8.523873 9.739748 9.983881 9.070064 7.753030 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058755 5.528103 6.131057 0.000000 35 H 9.979521 7.856251 7.020223 4.186049 0.000000 36 H 8.635682 6.862986 4.858762 3.969438 5.130725 37 H 6.626194 9.746404 9.768494 4.951867 7.500200 38 H 4.586269 11.770381 11.275338 6.808547 8.466383 39 H 2.674212 14.048097 13.162834 8.982029 9.872175 40 H 2.674194 13.215012 11.195958 8.583395 8.043750 41 H 4.599858 10.737624 8.880352 6.245651 6.217273 42 H 11.057524 5.194269 2.568165 4.799993 6.248268 43 H 11.346366 4.809670 3.514614 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626500 2.240989 0.000000 39 H 8.338396 4.694444 2.459315 0.000000 40 H 6.546130 6.338414 4.959185 4.301993 0.000000 41 H 4.126976 4.792737 4.296607 4.958212 2.482294 42 H 2.485799 7.482426 8.850126 10.701350 8.920662 43 H 3.242067 6.968853 8.560503 10.613174 9.504457 41 42 43 41 H 0.000000 42 H 6.565469 0.000000 43 H 7.117890 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053100263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000031 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1962 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000056 -0.000001052 2 9 0.000000117 0.000001462 -0.000000084 3 9 0.000000085 0.000001196 0.000000983 4 8 0.000000054 0.000000849 -0.000000743 5 1 0.000000124 0.000001308 -0.000000876 6 7 0.000000411 0.000002406 0.000000257 7 7 0.000000018 0.000001971 -0.000000576 8 7 0.000000396 0.000001628 -0.000000027 9 7 -0.000000056 -0.000000641 -0.000000112 10 7 -0.000000579 -0.000003662 0.000000549 11 6 0.000000375 0.000002541 -0.000000571 12 6 0.000000408 0.000001994 0.000000305 13 6 0.000000188 0.000001009 0.000000076 14 6 0.000000088 0.000000603 -0.000000224 15 6 0.000000204 0.000000977 0.000000332 16 6 0.000000111 0.000001038 -0.000000160 17 6 0.000000391 0.000001151 0.000000274 18 6 0.000000044 0.000001410 0.000000777 19 6 0.000000170 0.000001115 0.000001199 20 6 0.000000629 0.000001082 0.000000774 21 6 -0.000000129 0.000000319 0.000000068 22 6 0.000000014 -0.000000192 -0.000000381 23 6 -0.000000264 -0.000000921 -0.000000906 24 6 -0.000000201 -0.000001065 -0.000000379 25 6 -0.000000264 -0.000001638 -0.000000176 26 6 -0.000000365 -0.000002073 -0.000000567 27 6 -0.000000483 -0.000002798 -0.000000474 28 6 -0.000000386 -0.000002716 0.000000139 29 6 -0.000000212 -0.000002168 0.000000419 30 6 -0.000000198 -0.000001701 0.000000425 31 6 -0.000000490 -0.000003149 0.000000773 32 1 0.000000342 0.000002835 -0.000000675 33 1 0.000000380 0.000001781 0.000000802 34 1 0.000000125 0.000001042 -0.000000606 35 1 0.000000271 0.000001098 0.000001092 36 1 0.000000029 -0.000000017 0.000000421 37 1 -0.000000248 -0.000001056 -0.000001368 38 1 -0.000000329 -0.000001904 -0.000001060 39 1 -0.000000494 -0.000002868 -0.000000654 40 1 -0.000000309 -0.000002368 0.000001109 41 1 -0.000000175 -0.000001447 0.000000734 42 1 0.000000154 0.000000839 0.000000456 43 1 0.000000101 0.000000788 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000083 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 68 90 91 93 100 DE= -1.55D-11 DEPred=-1.11D-10 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00136 0.00179 0.00383 0.00722 Eigenvalues --- 0.01069 0.01205 0.01526 0.01583 0.01774 Eigenvalues --- 0.01818 0.01900 0.01973 0.02003 0.02058 Eigenvalues --- 0.02097 0.02141 0.02149 0.02171 0.02185 Eigenvalues --- 0.02205 0.02212 0.02240 0.02300 0.02411 Eigenvalues --- 0.02473 0.02504 0.02551 0.02718 0.02838 Eigenvalues --- 0.03154 0.03488 0.04111 0.05218 0.05638 Eigenvalues --- 0.05897 0.05964 0.06591 0.06741 0.07417 Eigenvalues --- 0.07674 0.08410 0.09076 0.09443 0.11998 Eigenvalues --- 0.13089 0.13652 0.15527 0.15855 0.15955 Eigenvalues --- 0.15983 0.16000 0.16009 0.16026 0.16183 Eigenvalues --- 0.16354 0.16861 0.17928 0.19183 0.20930 Eigenvalues --- 0.21987 0.22188 0.22841 0.22869 0.23701 Eigenvalues --- 0.23906 0.24300 0.24638 0.24886 0.24984 Eigenvalues --- 0.25301 0.26005 0.27545 0.27720 0.28777 Eigenvalues --- 0.29256 0.29949 0.30593 0.32289 0.32460 Eigenvalues --- 0.33311 0.33907 0.34239 0.34526 0.34959 Eigenvalues --- 0.35039 0.35277 0.35384 0.35416 0.35433 Eigenvalues --- 0.35494 0.35610 0.35666 0.35719 0.35964 Eigenvalues --- 0.36186 0.36393 0.38809 0.40164 0.42312 Eigenvalues --- 0.42583 0.43956 0.45786 0.45940 0.46475 Eigenvalues --- 0.46665 0.46906 0.48086 0.49395 0.50037 Eigenvalues --- 0.50722 0.51816 0.52065 0.52513 0.53995 Eigenvalues --- 0.55295 0.56443 0.56915 0.60017 0.60893 Eigenvalues --- 0.64637 0.67791 1.29893 Eigenvalue 1 is 4.33D-05 Eigenvector: D87 D88 D85 D86 D76 1 -0.49901 -0.49680 -0.47572 -0.47351 0.06489 D75 D83 D92 D78 D90 1 0.06204 -0.06092 -0.06061 0.05927 -0.05841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.35544699D-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: 0.42233 0.57767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00001 0.00001 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 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 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 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0.00000 1.97949 A22 2.00579 -0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 -0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 -0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00000 -0.00000 1.94753 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10659 0.00000 0.00001 -0.00001 0.00000 2.10659 A31 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 -0.00000 -0.00001 0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 -0.00000 0.00000 2.18090 A40 2.15339 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2.11658 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 -0.00000 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-0.86411 D37 2.91929 0.00000 -0.00001 0.00001 -0.00000 2.91928 D38 1.61521 0.00000 -0.00000 0.00000 -0.00000 1.61520 D39 -0.03993 0.00000 -0.00000 0.00001 0.00000 -0.03992 D40 -2.56012 0.00000 0.00001 -0.00001 -0.00000 -2.56012 D41 2.45096 0.00000 0.00000 0.00000 0.00001 2.45096 D42 -0.06924 0.00000 0.00001 -0.00001 0.00000 -0.06924 D43 0.07406 0.00000 0.00000 -0.00001 -0.00000 0.07406 D44 2.66947 0.00000 -0.00000 0.00000 -0.00000 2.66946 D45 -2.39735 0.00000 -0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 0.00000 -0.00001 0.00000 -0.00000 0.19806 D47 -2.87007 -0.00000 0.00000 -0.00001 -0.00001 -2.87009 D48 0.28660 -0.00000 0.00000 -0.00001 -0.00001 0.28659 D49 -0.28106 -0.00000 -0.00001 0.00000 -0.00001 -0.28107 D50 2.87561 -0.00000 -0.00001 0.00000 -0.00000 2.87561 D51 2.29942 -0.00000 0.00000 -0.00001 -0.00001 2.29941 D52 -0.82709 -0.00000 0.00000 -0.00001 -0.00001 -0.82710 D53 0.06213 0.00000 0.00000 0.00001 0.00002 0.06214 D54 3.06653 -0.00000 -0.00000 0.00001 0.00001 3.06654 D55 -2.48427 0.00000 0.00001 0.00000 0.00001 -2.48425 D56 0.52013 0.00000 0.00001 -0.00000 0.00001 0.52014 D57 1.22941 0.00000 0.00001 0.00001 0.00002 1.22943 D58 -2.04938 0.00000 0.00000 0.00001 0.00001 -2.04936 D59 -0.20650 0.00000 -0.00000 0.00001 0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00001 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00001 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00001 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00001 -0.00000 0.00000 0.50801 D69 0.50609 -0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00001 -0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 0.00000 -0.00000 2.65605 D73 2.74674 -0.00000 -0.00001 -0.00000 -0.00001 2.74673 D74 -0.25209 -0.00000 -0.00000 0.00000 -0.00000 -0.25210 D75 -0.11270 0.00000 0.00001 0.00000 0.00001 -0.11269 D76 3.01565 0.00000 0.00001 0.00000 0.00001 3.01566 D77 1.20686 0.00000 0.00001 -0.00000 0.00001 1.20687 D78 -1.94797 0.00000 0.00001 -0.00000 0.00001 -1.94796 D79 -2.73000 0.00000 0.00001 -0.00000 0.00001 -2.73000 D80 0.39835 0.00000 0.00001 -0.00000 0.00001 0.39835 D81 0.00815 -0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D84 0.00316 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D85 -3.06019 -0.00000 -0.00000 -0.00000 -0.00000 -3.06019 D86 0.08272 0.00000 -0.00000 -0.00000 -0.00000 0.08272 D87 0.08760 0.00000 -0.00000 -0.00000 -0.00000 0.08760 D88 -3.05267 0.00000 0.00000 -0.00000 -0.00000 -3.05268 D89 -3.13545 0.00000 0.00000 -0.00000 0.00000 -3.13545 D90 0.01177 0.00000 0.00000 -0.00000 0.00000 0.01178 D91 0.00483 0.00000 0.00000 -0.00000 0.00000 0.00483 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D100 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.081626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647019 5.300905 7.296910 2 9 0 -1.111855 7.920839 3.842947 3 9 0 3.888511 9.620323 3.883618 4 8 0 3.115327 5.624534 4.903759 5 1 0 3.257243 5.387642 3.965618 6 7 0 5.256018 7.457462 0.950105 7 7 0 4.349297 6.053467 2.457845 8 7 0 4.951158 7.088713 3.081987 9 7 0 2.054280 7.542676 8.479326 10 7 0 -0.391063 9.413530 15.446474 11 6 0 4.555370 6.320542 1.180810 12 6 0 5.483273 7.914977 2.169683 13 6 0 4.939553 7.173753 4.534395 14 6 0 3.539857 6.927043 5.063272 15 6 0 2.419484 8.005360 4.927437 16 6 0 1.063625 7.509102 4.595393 17 6 0 0.117113 8.359786 4.155132 18 6 0 0.345487 9.791129 4.256682 19 6 0 1.633086 10.179849 4.202780 20 6 0 2.658673 9.344413 4.365319 21 6 0 3.075566 7.577837 6.296615 22 6 0 2.296321 6.917801 7.364841 23 6 0 1.009212 5.522525 8.872352 24 6 0 1.323829 6.764994 9.351219 25 6 0 0.953316 7.318349 10.667584 26 6 0 0.295757 6.536101 11.626588 27 6 0 -0.053227 7.070087 12.856647 28 6 0 0.257704 8.404754 13.144164 29 6 0 0.917614 9.195910 12.197679 30 6 0 1.260930 8.651197 10.969352 31 6 0 -0.101696 8.963488 14.419456 32 1 0 4.187228 5.673345 0.398013 33 1 0 6.011097 8.818774 2.437554 34 1 0 0.834602 6.458295 4.722779 35 1 0 -0.486023 10.427040 4.555394 36 1 0 3.702759 8.371897 6.689565 37 1 0 0.445300 4.733766 9.348294 38 1 0 0.056361 5.499080 11.418330 39 1 0 -0.561616 6.461257 13.595610 40 1 0 1.156126 10.228382 12.427160 41 1 0 1.771479 9.254502 10.228368 42 1 0 5.326026 8.148721 4.820238 43 1 0 5.584880 6.391854 4.943706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138609 0.000000 3 F 5.944091 5.281435 0.000000 4 O 2.826276 4.926195 4.195811 0.000000 5 H 3.701061 5.051846 4.280281 0.977940 0.000000 6 N 7.612985 7.009497 3.892755 4.855261 4.168041 7 N 5.593318 5.935467 3.868800 2.772934 1.977191 8 N 5.646164 6.166978 2.860224 2.972028 2.558083 9 N 2.567003 5.627026 5.366708 4.194016 5.144400 10 N 9.353228 11.721327 12.331146 11.738829 12.701495 11 C 6.848711 6.462613 4.317225 4.051975 3.211010 12 C 6.916550 6.804084 2.896384 4.281176 3.816806 13 C 4.688265 6.136430 2.741150 2.421634 2.518703 14 C 3.349074 4.910728 2.960896 1.379202 1.911666 15 C 3.677660 3.695080 2.419856 2.480542 2.911938 16 C 3.537609 2.338464 3.597757 2.802886 3.115954 17 C 4.644151 1.341826 3.985739 4.126903 4.327814 18 C 5.576655 2.406866 3.566703 5.044922 5.287129 19 C 5.777363 3.573136 2.345608 4.841415 5.065508 20 C 5.095844 4.064026 1.349320 3.786285 4.021701 21 C 2.868058 4.865452 3.264228 2.399380 3.203671 22 C 1.743720 5.002548 4.685895 2.898316 3.849607 23 C 1.714040 5.962026 7.068930 4.493980 5.398878 24 C 2.543265 6.132666 6.680206 4.928490 5.885566 25 C 3.989079 7.155669 7.741876 6.384746 7.345207 26 C 4.700823 8.030190 9.076007 7.346929 8.293361 27 C 6.077131 9.115440 10.127006 8.682038 9.635364 28 C 6.764205 9.413953 10.020883 9.154229 10.116616 29 C 6.302431 8.691726 8.839116 8.413438 9.367155 30 C 4.986016 7.546468 7.619121 7.027866 7.980498 31 C 8.197755 10.675677 11.285259 10.585194 11.547808 32 H 7.361124 6.708135 5.274212 4.631749 3.697878 33 H 7.418484 7.315589 2.690530 4.966973 4.657397 34 H 2.936958 2.588790 4.475374 2.435080 2.754774 35 H 6.192176 2.679606 4.498736 6.012915 6.305189 36 H 3.745120 5.611345 3.076753 3.328991 4.064990 37 H 2.444167 6.549124 8.099187 5.260837 6.108010 38 H 4.422168 8.038412 9.404355 7.198100 8.111781 39 H 6.774815 9.876618 11.140293 9.474613 10.415042 40 H 7.130250 9.173723 8.990427 9.035233 9.972219 41 H 4.923400 7.132031 6.698619 6.582861 7.508804 42 H 5.270584 6.515622 2.260380 3.356440 3.554404 43 H 4.715346 6.956703 3.797956 2.586324 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613855 6.142414 0.000000 10 N 15.679938 14.229039 13.668381 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811363 15.412429 12 C 1.322247 2.198672 1.340954 7.190841 14.595433 13 C 3.609401 2.432181 1.454942 4.901366 12.349314 14 C 4.488284 2.864713 2.437908 3.775628 11.377418 15 C 4.915819 3.692283 3.264245 3.600468 10.978719 16 C 5.555803 4.181343 4.192856 4.008424 11.112557 17 C 6.123294 5.109919 5.112265 4.808215 11.351785 18 C 6.363392 5.765105 5.467647 5.079984 11.220363 19 C 5.578254 5.239240 4.671285 5.041917 11.450113 20 C 4.687267 4.162571 3.462746 4.531733 11.493375 21 C 5.775294 4.322297 3.753787 2.410081 9.955261 22 C 7.085187 5.388914 5.041846 1.300434 8.874880 23 C 9.194636 7.251481 7.177758 2.308169 7.766580 24 C 9.301630 7.561636 7.250212 1.377877 6.863508 25 C 10.628358 8.973986 8.577689 2.459861 5.388407 26 C 11.808488 10.036433 9.746197 3.743108 4.831444 27 C 13.042387 11.338025 10.981265 4.881174 3.508998 28 C 13.212705 11.681914 11.180693 5.072631 2.595989 29 C 12.179978 10.794247 10.188503 4.225085 3.509226 30 C 10.852236 9.419765 8.847014 2.838742 4.832686 31 C 14.573833 13.090443 12.553259 6.477043 1.158032 32 H 2.151788 2.100872 3.128989 8.564548 16.168052 33 H 2.153095 3.226284 2.128820 7.334019 14.511147 34 H 5.897484 4.200821 4.476121 4.095746 11.190769 35 H 7.401860 6.848955 6.548152 5.492716 10.938549 36 H 6.015829 4.868325 4.027366 2.570669 9.722543 37 H 10.054407 8.028767 8.069395 3.351700 7.732238 38 H 11.851389 9.951228 9.796968 4.099476 5.634630 39 H 13.955145 12.179211 11.887836 5.847114 3.488654 40 H 12.498395 11.270027 10.563713 4.858507 3.489131 41 H 10.072612 8.790495 8.116142 2.463630 5.650709 42 H 3.932005 3.305297 2.070183 4.945760 12.132673 43 H 4.146386 2.796547 2.086435 5.127391 12.455946 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058648 3.622946 1.516485 0.000000 15 C 4.630101 4.123127 2.682685 1.560915 0.000000 16 C 5.026364 5.057874 3.890887 2.586394 1.481513 17 C 5.718674 5.738949 4.980607 3.820033 2.454177 18 C 6.263312 5.854260 5.294641 4.365499 2.817862 19 C 5.706689 4.907858 4.480994 3.867424 2.423210 20 C 4.783550 3.852592 3.153215 2.665953 1.471819 21 C 5.471935 4.789810 2.596758 1.469773 1.577298 22 C 6.610769 6.175815 3.881187 2.616044 2.671871 23 C 8.507167 8.406356 6.082105 4.783923 4.869876 24 C 8.797498 8.378418 6.036749 4.829444 4.723221 25 C 10.196533 9.648357 7.316215 6.184790 5.964137 26 C 11.282954 10.874037 8.501215 7.331722 7.179664 27 C 12.574822 12.065565 9.705590 8.582972 8.358314 28 C 12.881604 12.164937 9.877409 8.846298 8.505729 29 C 11.952925 11.092643 8.887690 7.932445 7.518607 30 C 10.587769 9.787971 7.558028 6.561097 6.185798 31 C 14.280587 13.503636 11.239741 10.244325 9.867765 32 H 1.080353 3.137429 4.463952 4.873960 5.392485 33 H 3.152730 1.080371 2.872462 4.071863 4.445316 34 H 5.138933 5.500033 4.171090 2.766598 2.224218 35 H 7.325762 6.901780 6.326231 5.358697 3.800647 36 H 5.939814 4.879378 2.758617 2.181506 2.210484 37 H 9.279996 9.329187 7.023210 5.722601 5.843348 38 H 11.212613 10.992060 8.604572 7.386513 7.348298 39 H 13.428723 13.007913 10.624318 9.478388 9.295614 40 H 12.381699 11.370658 9.270427 8.414740 7.923619 41 H 9.910423 8.972967 6.840142 5.934850 5.484536 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901841 3.166296 1.093320 2.117272 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734948 4.063658 3.638043 2.650377 22 C 3.088531 4.138901 4.660732 4.591238 3.875162 23 C 4.716125 5.576563 6.321861 6.624559 6.135218 24 C 4.820714 5.567661 6.005743 6.185733 5.770131 25 C 6.076188 6.647996 6.898099 7.102391 6.836061 26 C 7.139612 7.692880 8.056873 8.377247 8.136094 27 C 8.347958 8.798221 9.028978 9.348993 9.199435 28 C 8.633261 8.990244 8.995393 9.219056 9.149631 29 C 7.788542 8.125421 7.983799 8.086930 8.024912 30 C 6.478477 6.915694 6.870038 6.947069 6.785830 31 C 9.999271 10.284390 10.206221 10.434053 10.433140 32 H 5.544808 6.156196 6.826745 6.427167 5.617182 33 H 5.554186 6.156280 6.029414 4.912792 3.902732 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477787 4.390940 4.382285 3.706256 2.727275 37 H 5.538492 6.342292 7.177144 7.585972 7.140528 38 H 7.183818 7.806496 8.354309 8.744130 8.444145 39 H 9.205612 9.653378 9.956227 10.337790 10.192209 40 H 8.290935 8.543866 8.222228 8.238341 8.248171 41 H 5.939519 6.357801 6.162991 6.097797 5.930476 42 H 4.315985 5.255443 5.274549 4.259641 2.958277 43 H 4.670259 5.864391 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020293 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207724 4.267537 2.792419 29 C 6.488257 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831510 7.726766 6.621533 5.705482 4.230375 32 H 6.297331 7.325359 9.051903 9.463120 10.891662 33 H 5.004959 6.456889 8.791515 8.601584 9.775777 34 H 2.958421 3.054220 4.257360 4.664318 6.007869 35 H 4.882082 5.286699 6.702695 6.299689 7.006748 36 H 1.085501 2.132713 4.487613 3.914824 4.949145 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298317 4.843651 2.718543 2.735317 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949332 6.155247 5.899434 4.635147 3.406689 41 H 4.468840 3.733017 4.043201 2.677205 2.147321 42 H 2.751394 4.143583 6.476991 6.201779 7.348576 43 H 3.087649 4.117419 6.093171 6.141821 7.421089 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915066 13.234421 13.614923 12.740916 11.365915 33 H 11.059568 12.181602 12.161597 11.015708 9.766460 34 H 6.925243 8.205019 8.662635 7.960877 6.634022 35 H 8.108784 8.964777 8.854928 7.867045 6.880720 36 H 6.273118 7.337237 7.316512 6.226986 4.935293 37 H 2.908849 4.244462 5.283936 5.315337 4.317331 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615716 9.730554 9.748907 8.657791 7.388443 43 H 8.523882 9.739758 9.983892 9.070074 7.753038 31 32 33 34 35 31 C 0.000000 32 H 15.027334 0.000000 33 H 13.451883 4.168926 0.000000 34 H 10.058737 5.528096 6.131086 0.000000 35 H 9.979449 7.856253 7.020280 4.186049 0.000000 36 H 8.635686 6.862982 4.858777 3.969439 5.130711 37 H 6.626193 9.746403 9.768506 4.951863 7.500175 38 H 4.586269 11.770378 11.275352 6.808535 8.466336 39 H 2.674212 14.048092 13.162851 8.982013 9.872115 40 H 2.674195 13.215003 11.195979 8.583380 8.043681 41 H 4.599858 10.737616 8.880371 6.245640 6.217217 42 H 11.057531 5.194268 2.568166 4.799992 6.248263 43 H 11.346378 4.809678 3.514598 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626501 2.240988 0.000000 39 H 8.338399 4.694443 2.459315 0.000000 40 H 6.546134 6.338414 4.959185 4.301993 0.000000 41 H 4.126980 4.792737 4.296607 4.958212 2.482295 42 H 2.485797 7.482426 8.850129 10.701356 8.920668 43 H 3.242063 6.968855 8.560510 10.613184 9.504467 41 42 43 41 H 0.000000 42 H 6.565472 0.000000 43 H 7.117896 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637785 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4058256676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000019 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000162 -0.000001025 2 9 0.000000112 0.000001393 -0.000000095 3 9 0.000000263 0.000001291 0.000001061 4 8 0.000000019 0.000000902 -0.000000816 5 1 0.000000176 0.000001223 -0.000000920 6 7 0.000000310 0.000002533 0.000000004 7 7 0.000000439 0.000001944 -0.000000471 8 7 0.000000160 0.000001532 -0.000000077 9 7 -0.000000177 -0.000000713 0.000000062 10 7 -0.000000507 -0.000003716 0.000000628 11 6 0.000000336 0.000002434 -0.000000372 12 6 0.000000291 0.000001956 0.000000579 13 6 0.000000053 0.000000934 -0.000000009 14 6 0.000000319 0.000000813 -0.000000362 15 6 -0.000000014 0.000000825 0.000000310 16 6 0.000000169 0.000001018 -0.000000108 17 6 0.000000397 0.000001355 0.000000223 18 6 0.000000282 0.000001191 0.000000828 19 6 0.000000367 0.000001085 0.000001132 20 6 0.000000129 0.000001236 0.000000680 21 6 -0.000000011 0.000000260 0.000000049 22 6 -0.000000022 -0.000000283 -0.000000226 23 6 -0.000000194 -0.000000777 -0.000000957 24 6 -0.000000127 -0.000001027 -0.000000461 25 6 -0.000000242 -0.000001580 -0.000000203 26 6 -0.000000324 -0.000001996 -0.000000625 27 6 -0.000000401 -0.000002513 -0.000000361 28 6 -0.000000383 -0.000002740 0.000000178 29 6 -0.000000332 -0.000002297 0.000000697 30 6 -0.000000267 -0.000001890 0.000000351 31 6 -0.000000468 -0.000003181 0.000000488 32 1 0.000000396 0.000002800 -0.000000742 33 1 0.000000330 0.000001911 0.000000788 34 1 0.000000104 0.000001030 -0.000000601 35 1 0.000000229 0.000001171 0.000001067 36 1 0.000000038 0.000000103 0.000000455 37 1 -0.000000254 -0.000001034 -0.000001410 38 1 -0.000000384 -0.000001919 -0.000001050 39 1 -0.000000489 -0.000002871 -0.000000677 40 1 -0.000000294 -0.000002400 0.000001091 41 1 -0.000000178 -0.000001435 0.000000700 42 1 0.000000159 0.000000831 0.000000461 43 1 0.000000109 0.000000759 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000048 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 68 90 93 101 DE= -3.77D-11 DEPred=-3.08D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00010 0.00081 0.00189 0.00299 0.00727 Eigenvalues --- 0.01131 0.01355 0.01566 0.01579 0.01776 Eigenvalues --- 0.01810 0.01860 0.01930 0.01998 0.02051 Eigenvalues --- 0.02091 0.02100 0.02149 0.02177 0.02185 Eigenvalues --- 0.02190 0.02206 0.02216 0.02249 0.02401 Eigenvalues --- 0.02490 0.02507 0.02549 0.02644 0.02860 Eigenvalues --- 0.03197 0.03593 0.04138 0.05275 0.05677 Eigenvalues --- 0.05935 0.06017 0.06726 0.06745 0.07437 Eigenvalues --- 0.07986 0.08496 0.09144 0.10141 0.12319 Eigenvalues --- 0.12991 0.14178 0.15422 0.15865 0.15954 Eigenvalues --- 0.15978 0.16004 0.16025 0.16035 0.16136 Eigenvalues --- 0.16437 0.16894 0.17856 0.19570 0.20983 Eigenvalues --- 0.21999 0.22180 0.22820 0.22861 0.23722 Eigenvalues --- 0.23883 0.24309 0.24631 0.24908 0.24959 Eigenvalues --- 0.25360 0.26024 0.27573 0.27740 0.28916 Eigenvalues --- 0.29583 0.30604 0.30745 0.32250 0.32477 Eigenvalues --- 0.33329 0.33741 0.34398 0.34699 0.34964 Eigenvalues --- 0.35040 0.35279 0.35313 0.35409 0.35432 Eigenvalues --- 0.35510 0.35625 0.35671 0.35722 0.35982 Eigenvalues --- 0.36191 0.36636 0.39128 0.40007 0.42218 Eigenvalues --- 0.42557 0.44033 0.45828 0.46389 0.46500 Eigenvalues --- 0.46837 0.47363 0.48027 0.49391 0.50371 Eigenvalues --- 0.50976 0.51900 0.52109 0.52592 0.53601 Eigenvalues --- 0.55016 0.55433 0.56898 0.59836 0.60908 Eigenvalues --- 0.64596 0.68159 1.29916 Eigenvalue 1 is 9.57D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50104 0.49977 0.47609 0.47482 0.06254 D92 D90 D4 D99 D57 1 0.05964 0.05838 -0.05076 -0.04580 -0.04417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.27598053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10343 -0.10343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 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0.00000 1.97949 A22 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 0.00000 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 0.00000 0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 0.00000 -0.00000 0.00001 0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A31 2.10010 -0.00000 -0.00000 0.00000 0.00000 2.10011 A32 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 0.00000 0.00000 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 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0.00000 -0.00002 -0.00002 3.06652 D55 -2.48425 -0.00000 0.00000 -0.00002 -0.00002 -2.48427 D56 0.52014 0.00000 0.00000 -0.00001 -0.00001 0.52013 D57 1.22943 -0.00000 0.00000 -0.00003 -0.00003 1.22940 D58 -2.04936 -0.00000 0.00000 -0.00002 -0.00002 -2.04939 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 0.00000 0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 0.00000 -0.00001 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00001 0.00001 2.65605 D73 2.74673 0.00000 -0.00000 0.00001 0.00001 2.74674 D74 -0.25210 0.00000 -0.00000 0.00001 0.00001 -0.25209 D75 -0.11269 -0.00000 0.00000 -0.00003 -0.00003 -0.11272 D76 3.01566 -0.00000 0.00000 -0.00003 -0.00003 3.01563 D77 1.20687 -0.00000 0.00000 -0.00003 -0.00003 1.20684 D78 -1.94796 -0.00000 0.00000 -0.00003 -0.00002 -1.94799 D79 -2.73000 -0.00000 0.00000 -0.00003 -0.00003 -2.73002 D80 0.39835 -0.00000 0.00000 -0.00003 -0.00002 0.39833 D81 0.00815 0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D83 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13248 D84 0.00316 0.00000 -0.00000 0.00000 0.00000 0.00316 D85 -3.06019 0.00000 -0.00000 0.00003 0.00003 -3.06017 D86 0.08272 -0.00000 -0.00000 0.00002 0.00002 0.08275 D87 0.08760 -0.00000 -0.00000 0.00003 0.00003 0.08762 D88 -3.05268 -0.00000 -0.00000 0.00002 0.00002 -3.05265 D89 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D90 0.01178 -0.00000 0.00000 0.00000 0.00000 0.01178 D91 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D92 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.545814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300930 7.296892 2 9 0 -1.111842 7.920831 3.842855 3 9 0 3.888523 9.620333 3.883650 4 8 0 3.115313 5.624542 4.903764 5 1 0 3.257257 5.387639 3.965630 6 7 0 5.256018 7.457461 0.950126 7 7 0 4.349341 6.053441 2.457869 8 7 0 4.951164 7.088711 3.082008 9 7 0 2.054263 7.542683 8.479329 10 7 0 -0.390990 9.413497 15.446519 11 6 0 4.555409 6.320517 1.180833 12 6 0 5.483253 7.914990 2.169703 13 6 0 4.939545 7.173756 4.534415 14 6 0 3.539844 6.927049 5.063278 15 6 0 2.419470 8.005369 4.927427 16 6 0 1.063619 7.509107 4.595360 17 6 0 0.117118 8.359785 4.155064 18 6 0 0.345486 9.791127 4.256600 19 6 0 1.633086 10.179853 4.202729 20 6 0 2.658668 9.344419 4.365308 21 6 0 3.075538 7.577849 6.296612 22 6 0 2.296288 6.917814 7.364837 23 6 0 1.009162 5.522547 8.872340 24 6 0 1.323805 6.765005 9.351218 25 6 0 0.953312 7.318350 10.667593 26 6 0 0.295773 6.536094 11.626604 27 6 0 -0.053192 7.070072 12.856671 28 6 0 0.257738 8.404738 13.144191 29 6 0 0.917629 9.195903 12.197699 30 6 0 1.260925 8.651199 10.969363 31 6 0 -0.101640 8.963463 14.419493 32 1 0 4.187293 5.673304 0.398038 33 1 0 6.011044 8.818806 2.437571 34 1 0 0.834593 6.458301 4.722755 35 1 0 -0.486035 10.427041 4.555277 36 1 0 3.702727 8.371910 6.689565 37 1 0 0.445237 4.733793 9.348277 38 1 0 0.056380 5.499073 11.418344 39 1 0 -0.561565 6.461235 13.595640 40 1 0 1.156141 10.228374 12.427182 41 1 0 1.771459 9.254509 10.228374 42 1 0 5.326017 8.148724 4.820260 43 1 0 5.584867 6.391856 4.943734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944079 5.281441 0.000000 4 O 2.826279 4.926186 4.195811 0.000000 5 H 3.701066 5.051847 4.280294 0.977940 0.000000 6 N 7.612975 7.009439 3.892765 4.855252 4.168030 7 N 5.593326 5.935474 3.868840 2.772938 1.977191 8 N 5.646165 6.166956 2.860235 2.972025 2.558076 9 N 2.567003 5.627087 5.366693 4.194014 5.144403 10 N 9.353227 11.721463 12.331138 11.738826 12.701499 11 C 6.848710 6.462592 4.317260 4.051972 3.211005 12 C 6.916541 6.804025 2.896373 4.281166 3.816794 13 C 4.688271 6.136421 2.741145 2.421633 2.518696 14 C 3.349076 4.910724 2.960891 1.379202 1.911667 15 C 3.677653 3.695079 2.419854 2.480544 2.911950 16 C 3.537598 2.338463 3.597762 2.802882 3.115965 17 C 4.644145 1.341826 3.985743 4.126897 4.327818 18 C 5.576654 2.406864 3.566704 5.044918 5.287134 19 C 5.777363 3.573138 2.345607 4.841416 5.065517 20 C 5.095836 4.064026 1.349320 3.786284 4.021711 21 C 2.868058 4.865461 3.264211 2.399378 3.203673 22 C 1.743720 5.002574 4.685881 2.898316 3.849611 23 C 1.714040 5.962059 7.068918 4.493981 5.398883 24 C 2.543265 6.132730 6.680193 4.928489 5.885570 25 C 3.989079 7.155759 7.741864 6.384744 7.345210 26 C 4.700823 8.030294 9.075997 7.346925 8.293363 27 C 6.077130 9.115559 10.126996 8.682034 9.635366 28 C 6.764204 9.414073 10.020873 9.154227 10.116620 29 C 6.302431 8.691834 8.839104 8.413437 9.367161 30 C 4.986016 7.546560 7.619108 7.027865 7.980504 31 C 8.197754 10.675807 11.285249 10.585191 11.547812 32 H 7.361124 6.708127 5.274257 4.631747 3.697875 33 H 7.418470 7.315510 2.690480 4.966960 4.657383 34 H 2.936942 2.588788 4.475381 2.435077 2.754788 35 H 6.192182 2.679602 4.498735 6.012915 6.305195 36 H 3.745124 5.611355 3.076725 3.328990 4.064990 37 H 2.444168 6.549151 8.099175 5.260839 6.108016 38 H 4.422167 8.038513 9.404345 7.198094 8.111780 39 H 6.774814 9.876742 11.140284 9.474608 10.415042 40 H 7.130250 9.173830 8.990415 9.035233 9.972225 41 H 4.923400 7.132108 6.698604 6.582862 7.508811 42 H 5.270589 6.515618 2.260367 3.356439 3.554399 43 H 4.715358 6.956695 3.797949 2.586323 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613865 6.142409 0.000000 10 N 15.679930 14.229047 13.668371 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190825 14.595414 13 C 3.609401 2.432178 1.454941 4.901357 12.349294 14 C 4.488275 2.864723 2.437907 3.775626 11.377415 15 C 4.915805 3.692309 3.264247 3.600480 10.978744 16 C 5.555773 4.181364 4.192848 4.008455 11.112616 17 C 6.123244 5.109933 5.112248 4.808269 11.351892 18 C 6.363340 5.765119 5.467631 5.080045 11.220486 19 C 5.578216 5.239262 4.671276 5.041960 11.450196 20 C 4.687249 4.162600 3.462747 4.531747 11.493409 21 C 5.775284 4.322308 3.753786 2.410081 9.955261 22 C 7.085177 5.388924 5.041844 1.300434 8.874880 23 C 9.194627 7.251489 7.177757 2.308169 7.766579 24 C 9.301621 7.561644 7.250208 1.377876 6.863507 25 C 10.628349 8.973995 8.577683 2.459861 5.388407 26 C 11.808477 10.036438 9.746187 3.743107 4.831443 27 C 13.042377 11.338030 10.981255 4.881174 3.508998 28 C 13.212697 11.681922 11.180684 5.072631 2.595989 29 C 12.179972 10.794258 10.188497 4.225086 3.509226 30 C 10.852229 9.419776 8.847010 2.838743 4.832686 31 C 14.573825 13.090451 12.553249 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564558 16.168071 33 H 2.153095 3.226285 2.128820 7.333992 14.511114 34 H 5.897462 4.200843 4.476117 4.095769 11.190816 35 H 7.401803 6.848968 6.548137 5.492797 10.938714 36 H 6.015821 4.868333 4.027364 2.570662 9.722534 37 H 10.054398 8.028775 8.069395 3.351700 7.732235 38 H 11.851376 9.951229 9.796956 4.099474 5.634630 39 H 13.955134 12.179214 11.887824 5.847113 3.488654 40 H 12.498391 11.270040 10.563709 4.858508 3.489131 41 H 10.072607 8.790510 8.116141 2.463633 5.650709 42 H 3.932007 3.305298 2.070184 4.945750 12.132651 43 H 4.146391 2.796529 2.086434 5.127377 12.455909 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058649 3.622934 1.516484 0.000000 15 C 4.630111 4.123103 2.682689 1.560919 0.000000 16 C 5.026364 5.057838 3.890884 2.586393 1.481511 17 C 5.718662 5.738895 4.980600 3.820031 2.454176 18 C 6.263300 5.854203 5.294638 4.365501 2.817863 19 C 5.706690 4.907810 4.480994 3.867429 2.423214 20 C 4.783564 3.852562 3.153217 2.665954 1.471818 21 C 5.471937 4.789796 2.596758 1.469773 1.577297 22 C 6.610771 6.175802 3.881186 2.616044 2.671875 23 C 8.507168 8.406344 6.082105 4.783924 4.869878 24 C 8.797501 8.378403 6.036741 4.829442 4.723231 25 C 10.196537 9.648341 7.316203 6.184788 5.964152 26 C 11.282956 10.874019 8.501199 7.331718 7.179682 27 C 12.574825 12.065546 9.705572 8.582968 8.358334 28 C 12.881610 12.164919 9.877392 8.846295 8.505751 29 C 11.952933 11.092627 8.887677 7.932444 7.518627 30 C 10.587776 9.787956 7.558018 6.561097 6.185815 31 C 14.280594 13.503617 11.239722 10.244322 9.867788 32 H 1.080353 3.137429 4.463951 4.873965 5.392503 33 H 3.152731 1.080371 2.872465 4.071844 4.445275 34 H 5.138937 5.500006 4.171089 2.766598 2.224218 35 H 7.325747 6.901722 6.326232 5.358704 3.800651 36 H 5.939815 4.879366 2.758616 2.181505 2.210482 37 H 9.279997 9.329177 7.023211 5.722602 5.843348 38 H 11.212612 10.992041 8.604554 7.386508 7.348314 39 H 13.428725 13.007893 10.624298 9.478382 9.295635 40 H 12.381709 11.370643 9.270415 8.414740 7.923640 41 H 9.910432 8.972954 6.840136 5.934851 5.484551 42 H 4.145069 2.665485 1.087028 2.177605 2.912053 43 H 3.901832 3.166309 1.093320 2.117272 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734957 4.063673 3.638055 2.650375 22 C 3.088543 4.138925 4.660761 4.591259 3.875165 23 C 4.716137 5.576590 6.321891 6.624579 6.135220 24 C 4.820744 5.567714 6.005802 6.185773 5.770143 25 C 6.076229 6.648070 6.898181 7.102446 6.836080 26 C 7.139659 7.692963 8.056964 8.377309 8.136116 27 C 8.348010 8.798314 9.029081 9.349063 9.199462 28 C 8.633314 8.990340 8.995502 9.219130 9.149659 29 C 7.788591 8.125509 7.983902 8.087000 8.024938 30 C 6.478519 6.915771 6.870127 6.947130 6.785852 31 C 9.999328 10.284492 10.206338 10.434133 10.433171 32 H 5.544820 6.156196 6.826745 6.427180 5.617206 33 H 5.554132 6.156204 6.029331 4.912714 3.902674 34 H 1.082994 2.110138 3.400626 3.841610 3.432885 35 H 3.304145 2.190323 1.088587 2.162421 3.331263 36 H 3.477789 4.390950 4.382301 3.706268 2.727271 37 H 5.538500 6.342313 7.177169 7.585988 7.140527 38 H 7.183862 7.806574 8.354393 8.744187 8.444165 39 H 9.205666 9.653475 9.956334 10.337862 10.192237 40 H 8.290983 8.543953 8.222332 8.238413 8.248199 41 H 5.939554 6.357867 6.163071 6.097852 5.930495 42 H 4.315985 5.255442 5.274552 4.259645 2.958280 43 H 4.670256 5.864386 6.283177 5.524001 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100914 4.723392 3.020294 2.507315 1.401423 27 C 7.285682 5.975239 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207723 4.267537 2.792419 29 C 6.488258 5.517875 4.955798 3.765195 2.422334 30 C 5.126353 4.131489 3.774831 2.485975 1.400777 31 C 8.831510 7.726766 6.621532 5.705481 4.230375 32 H 6.297338 7.325366 9.051908 9.463129 10.891674 33 H 5.004935 6.456867 8.791496 8.601560 9.775749 34 H 2.958420 3.054226 4.257366 4.664340 6.007901 35 H 4.882104 5.286739 6.702739 6.299768 7.006859 36 H 1.085501 2.132711 4.487613 3.914819 4.949139 37 H 4.931510 3.482868 1.080120 2.213077 2.945958 38 H 6.298314 4.843649 2.718544 2.735317 2.162842 39 H 8.231109 6.870131 5.065361 4.654247 3.406312 40 H 6.949334 6.155248 5.899433 4.635147 3.406689 41 H 4.468843 3.733019 4.043200 2.677205 2.147321 42 H 2.751395 4.143582 6.476990 6.201771 7.348563 43 H 3.087651 4.117417 6.093170 6.141808 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614939 12.740934 11.365931 33 H 11.059540 12.181571 12.161566 11.015679 9.766432 34 H 6.925280 8.205060 8.662676 7.960913 6.634053 35 H 8.108906 8.964917 8.855075 7.867184 6.880841 36 H 6.273110 7.337228 7.316503 6.226980 4.935288 37 H 2.908849 4.244462 5.283934 5.315334 4.317329 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615698 9.730534 9.748889 8.657776 7.388431 43 H 8.523853 9.739726 9.983861 9.070049 7.753019 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058781 5.528110 6.131044 0.000000 35 H 9.979607 7.856249 7.020195 4.186049 0.000000 36 H 8.635677 6.862987 4.858755 3.969438 5.130738 37 H 6.626191 9.746406 9.768490 4.951866 7.500212 38 H 4.586269 11.770384 11.275324 6.808571 8.466449 39 H 2.674212 14.048102 13.162820 8.982057 9.872258 40 H 2.674194 13.215023 11.195950 8.583416 8.043823 41 H 4.599857 10.737634 8.880345 6.245665 6.217325 42 H 11.057510 5.194270 2.568166 4.799992 6.248271 43 H 11.346344 4.809665 3.514622 4.755875 7.299963 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626492 2.240991 0.000000 39 H 8.338389 4.694443 2.459315 0.000000 40 H 6.546129 6.338411 4.959185 4.301993 0.000000 41 H 4.126977 4.792735 4.296607 4.958212 2.482295 42 H 2.485797 7.482426 8.850110 10.701334 8.920654 43 H 3.242066 6.968857 8.560479 10.613148 9.504445 41 42 43 41 H 0.000000 42 H 6.565466 0.000000 43 H 7.117884 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277826 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045045590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000057 0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 743. 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 4.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000158 -0.000001041 2 9 0.000000078 0.000001399 -0.000000099 3 9 0.000000056 0.000001220 0.000001081 4 8 0.000000114 0.000000689 -0.000000848 5 1 0.000000061 0.000001298 -0.000000864 6 7 0.000000431 0.000002474 0.000000253 7 7 0.000000200 0.000001931 -0.000000555 8 7 0.000000330 0.000001528 -0.000000236 9 7 -0.000000151 -0.000000761 0.000000060 10 7 -0.000000546 -0.000003680 0.000000602 11 6 0.000000313 0.000002445 -0.000000439 12 6 0.000000365 0.000002064 0.000000467 13 6 0.000000128 0.000001009 0.000000039 14 6 -0.000000098 0.000001131 -0.000000126 15 6 0.000000147 0.000000775 0.000000053 16 6 0.000000136 0.000001090 -0.000000154 17 6 0.000000386 0.000001047 0.000000248 18 6 0.000000341 0.000001496 0.000000796 19 6 0.000000421 0.000000836 0.000001244 20 6 0.000000292 0.000001354 0.000000657 21 6 0.000000137 0.000000286 0.000000295 22 6 -0.000000092 -0.000000216 -0.000000434 23 6 -0.000000139 -0.000000737 -0.000000908 24 6 -0.000000271 -0.000000995 -0.000000384 25 6 -0.000000256 -0.000001576 -0.000000234 26 6 -0.000000278 -0.000001975 -0.000000729 27 6 -0.000000473 -0.000002635 -0.000000404 28 6 -0.000000383 -0.000002714 0.000000153 29 6 -0.000000249 -0.000002233 0.000000555 30 6 -0.000000249 -0.000001975 0.000000353 31 6 -0.000000488 -0.000003166 0.000000693 32 1 0.000000366 0.000002815 -0.000000717 33 1 0.000000343 0.000001816 0.000000784 34 1 0.000000120 0.000000989 -0.000000623 35 1 0.000000179 0.000001158 0.000001132 36 1 0.000000047 0.000000028 0.000000436 37 1 -0.000000249 -0.000001053 -0.000001393 38 1 -0.000000362 -0.000001925 -0.000001034 39 1 -0.000000493 -0.000002862 -0.000000639 40 1 -0.000000311 -0.000002393 0.000001114 41 1 -0.000000172 -0.000001434 0.000000711 42 1 0.000000181 0.000000866 0.000000454 43 1 0.000000125 0.000000743 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000056 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 68 90 91 93 102 DE= 6.37D-11 DEPred=-1.55D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00158 0.00205 0.00225 0.00771 Eigenvalues --- 0.01154 0.01254 0.01549 0.01584 0.01773 Eigenvalues --- 0.01801 0.01874 0.01918 0.01997 0.02054 Eigenvalues --- 0.02092 0.02099 0.02149 0.02182 0.02186 Eigenvalues --- 0.02193 0.02206 0.02219 0.02250 0.02399 Eigenvalues --- 0.02479 0.02516 0.02558 0.02678 0.02856 Eigenvalues --- 0.03173 0.03697 0.04211 0.05206 0.05712 Eigenvalues --- 0.05949 0.06005 0.06673 0.06731 0.07416 Eigenvalues --- 0.07878 0.08411 0.09112 0.09931 0.12390 Eigenvalues --- 0.13035 0.13732 0.15482 0.15830 0.15940 Eigenvalues --- 0.15976 0.15996 0.16008 0.16047 0.16136 Eigenvalues --- 0.16432 0.16880 0.17891 0.19540 0.20958 Eigenvalues --- 0.21981 0.22190 0.22798 0.22850 0.23728 Eigenvalues --- 0.23901 0.24282 0.24658 0.24926 0.24952 Eigenvalues --- 0.25375 0.25936 0.27226 0.27783 0.28930 Eigenvalues --- 0.29716 0.30297 0.30916 0.31967 0.32538 Eigenvalues --- 0.33210 0.33452 0.34385 0.34658 0.34962 Eigenvalues --- 0.35044 0.35273 0.35297 0.35406 0.35434 Eigenvalues --- 0.35528 0.35588 0.35662 0.35712 0.35984 Eigenvalues --- 0.36180 0.36598 0.39216 0.39990 0.42038 Eigenvalues --- 0.42557 0.43861 0.45669 0.45996 0.46328 Eigenvalues --- 0.46776 0.46952 0.47988 0.49015 0.49315 Eigenvalues --- 0.50426 0.51932 0.52029 0.52358 0.53562 Eigenvalues --- 0.54967 0.55448 0.56897 0.60042 0.60939 Eigenvalues --- 0.64624 0.68258 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.85923012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19721 0.80279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 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0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 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-0.00001 -0.00001 0.01177 D91 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D92 -3.13113 0.00000 -0.00000 -0.00001 -0.00001 -3.13114 D93 3.13654 -0.00000 -0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00375 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 -0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 -0.00000 0.00000 0.00001 0.00001 3.13359 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D105 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.608159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647005 5.300916 7.296905 2 9 0 -1.111852 7.920818 3.842904 3 9 0 3.888505 9.620334 3.883628 4 8 0 3.115329 5.624543 4.903763 5 1 0 3.257269 5.387640 3.965628 6 7 0 5.256001 7.457461 0.950111 7 7 0 4.349338 6.053443 2.457864 8 7 0 4.951162 7.088716 3.081996 9 7 0 2.054274 7.542681 8.479328 10 7 0 -0.391031 9.413515 15.446495 11 6 0 4.555397 6.320516 1.180826 12 6 0 5.483243 7.914994 2.169686 13 6 0 4.939551 7.173767 4.534403 14 6 0 3.539854 6.927053 5.063275 15 6 0 2.419474 8.005365 4.927431 16 6 0 1.063621 7.509099 4.595377 17 6 0 0.117110 8.359775 4.155100 18 6 0 0.345474 9.791119 4.256643 19 6 0 1.633071 10.179846 4.202754 20 6 0 2.658661 9.344418 4.365310 21 6 0 3.075552 7.577849 6.296613 22 6 0 2.296311 6.917810 7.364840 23 6 0 1.009203 5.522532 8.872350 24 6 0 1.323825 6.764999 9.351220 25 6 0 0.953318 7.318349 10.667589 26 6 0 0.295722 6.536112 11.626577 27 6 0 -0.053254 7.070094 12.856639 28 6 0 0.257721 8.404747 13.144178 29 6 0 0.917666 9.195892 12.197708 30 6 0 1.260974 8.651183 10.969377 31 6 0 -0.101670 8.963476 14.419473 32 1 0 4.187277 5.673300 0.398035 33 1 0 6.011034 8.818813 2.437548 34 1 0 0.834603 6.458290 4.722766 35 1 0 -0.486043 10.427028 4.555340 36 1 0 3.702739 8.371914 6.689563 37 1 0 0.445294 4.733771 9.348291 38 1 0 0.056287 5.499104 11.418302 39 1 0 -0.561672 6.461272 13.595590 40 1 0 1.156212 10.228353 12.427204 41 1 0 1.771549 9.254480 10.228405 42 1 0 5.326018 8.148739 4.820242 43 1 0 5.584880 6.391874 4.943722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138609 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826276 4.926191 4.195811 0.000000 5 H 3.701064 5.051857 4.280290 0.977940 0.000000 6 N 7.612971 7.009458 3.892761 4.855248 4.168025 7 N 5.593319 5.935488 3.868835 2.772933 1.977186 8 N 5.646161 6.166969 2.860235 2.972023 2.558073 9 N 2.567003 5.627057 5.366703 4.194014 5.144403 10 N 9.353228 11.721393 12.331144 11.738827 12.701498 11 C 6.848704 6.462610 4.317254 4.051967 3.210999 12 C 6.916539 6.804041 2.896373 4.281164 3.816791 13 C 4.688267 6.136426 2.741149 2.421634 2.518696 14 C 3.349075 4.910727 2.960893 1.379202 1.911668 15 C 3.677657 3.695079 2.419855 2.480542 2.911949 16 C 3.537607 2.338463 3.597759 2.802884 3.115968 17 C 4.644151 1.341826 3.985740 4.126900 4.327826 18 C 5.576657 2.406865 3.566704 5.044920 5.287141 19 C 5.777364 3.573137 2.345607 4.841414 5.065519 20 C 5.095842 4.064026 1.349320 3.786284 4.021712 21 C 2.868058 4.865456 3.264220 2.399379 3.203674 22 C 1.743720 5.002562 4.685889 2.898315 3.849610 23 C 1.714040 5.962045 7.068926 4.493980 5.398881 24 C 2.543265 6.132698 6.680202 4.928489 5.885569 25 C 3.989079 7.155712 7.741872 6.384744 7.345210 26 C 4.700823 8.030208 9.076000 7.346930 8.293364 27 C 6.077131 9.115470 10.127000 8.682038 9.635367 28 C 6.764205 9.414011 10.020879 9.154228 10.116619 29 C 6.302432 8.691807 8.839115 8.413435 9.367159 30 C 4.986017 7.546545 7.619121 7.027863 7.980501 31 C 8.197755 10.675740 11.285256 10.585192 11.547811 32 H 7.361118 6.708146 5.274249 4.631742 3.697869 33 H 7.418470 7.315526 2.690486 4.966959 4.657381 34 H 2.936955 2.588789 4.475376 2.435078 2.754788 35 H 6.192180 2.679606 4.498735 6.012914 6.305202 36 H 3.745122 5.611349 3.076740 3.328991 4.064991 37 H 2.444166 6.549142 8.099182 5.260836 6.108012 38 H 4.422169 8.038402 9.404347 7.198103 8.111785 39 H 6.774815 9.876632 11.140285 9.474613 10.415044 40 H 7.130251 9.173823 8.990428 9.035229 9.972221 41 H 4.923401 7.132130 6.698623 6.582857 7.508807 42 H 5.270587 6.515620 2.260372 3.356440 3.554399 43 H 4.715349 6.956701 3.797953 2.586325 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182140 6.613863 6.142412 0.000000 10 N 15.679932 14.229045 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412433 12 C 1.322247 2.198672 1.340954 7.190830 14.595422 13 C 3.609401 2.432179 1.454941 4.901362 12.349304 14 C 4.488275 2.864721 2.437907 3.775627 11.377417 15 C 4.915807 3.692308 3.264248 3.600475 10.978731 16 C 5.555779 4.181367 4.192853 4.008441 11.112587 17 C 6.123261 5.109944 5.112260 4.808242 11.351836 18 C 6.363363 5.765133 5.467645 5.080014 11.220420 19 C 5.578233 5.239270 4.671286 5.041938 11.450152 20 C 4.687256 4.162602 3.462751 4.531741 11.493392 21 C 5.775286 4.322307 3.753788 2.410081 9.955261 22 C 7.085177 5.388921 5.041844 1.300434 8.874880 23 C 9.194624 7.251483 7.177755 2.308169 7.766581 24 C 9.301621 7.561641 7.250209 1.377877 6.863508 25 C 10.628350 8.973992 8.577686 2.459861 5.388408 26 C 11.808480 10.036438 9.746197 3.743110 4.831443 27 C 13.042380 11.338030 10.981265 4.881175 3.508998 28 C 13.212699 11.681920 11.180689 5.072631 2.595989 29 C 12.179972 10.794254 10.188497 4.225084 3.509226 30 C 10.852230 9.419772 8.847009 2.838740 4.832686 31 C 14.573827 13.090450 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168063 33 H 2.153095 3.226285 2.128820 7.334000 14.511127 34 H 5.897460 4.200839 4.476117 4.095761 11.190795 35 H 7.401829 6.848983 6.548150 5.492754 10.938624 36 H 6.015825 4.868334 4.027368 2.570666 9.722538 37 H 10.054393 8.028766 8.069391 3.351700 7.732240 38 H 11.851380 9.951233 9.796972 4.099480 5.634629 39 H 13.955137 12.179215 11.887837 5.847115 3.488654 40 H 12.498391 11.270034 10.563705 4.858505 3.489132 41 H 10.072608 8.790503 8.116134 2.463627 5.650709 42 H 3.932007 3.305298 2.070184 4.945758 12.132665 43 H 4.146392 2.796531 2.086434 5.127382 12.455925 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058648 3.622934 1.516484 0.000000 15 C 4.630111 4.123107 2.682687 1.560917 0.000000 16 C 5.026369 5.057844 3.890886 2.586394 1.481512 17 C 5.718677 5.738910 4.980604 3.820032 2.454177 18 C 6.263320 5.854222 5.294641 4.365500 2.817863 19 C 5.706703 4.907825 4.480994 3.867426 2.423212 20 C 4.783568 3.852569 3.153216 2.665953 1.471819 21 C 5.471937 4.789799 2.596759 1.469774 1.577297 22 C 6.610768 6.175803 3.881186 2.616044 2.671874 23 C 8.507162 8.406344 6.082104 4.783923 4.869878 24 C 8.797498 8.378407 6.036745 4.829443 4.723227 25 C 10.196534 9.648346 7.316210 6.184789 5.964145 26 C 11.282953 10.874029 8.501217 7.331723 7.179665 27 C 12.574822 12.065556 9.705589 8.582972 8.358317 28 C 12.881607 12.164926 9.877401 8.846297 8.505740 29 C 11.952931 11.092630 8.887676 7.932442 7.518624 30 C 10.587774 9.787957 7.558014 6.561094 6.185815 31 C 14.280591 13.503624 11.239732 10.244323 9.867776 32 H 1.080353 3.137430 4.463951 4.873963 5.392502 33 H 3.152731 1.080371 2.872464 4.071845 4.445280 34 H 5.138933 5.500006 4.171089 2.766598 2.224218 35 H 7.325769 6.901742 6.326232 5.358700 3.800649 36 H 5.939818 4.879371 2.758618 2.181506 2.210483 37 H 9.279989 9.329175 7.023208 5.722600 5.843349 38 H 11.212610 10.992056 8.604582 7.386518 7.348293 39 H 13.428721 13.007905 10.624321 9.478389 9.295614 40 H 12.381706 11.370643 9.270407 8.414736 7.923642 41 H 9.910431 8.972951 6.840121 5.934845 5.484562 42 H 4.145069 2.665484 1.087028 2.177605 2.912051 43 H 3.901834 3.166307 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088539 4.138914 4.660747 4.591248 3.875165 23 C 4.716133 5.576578 6.321876 6.624569 6.135220 24 C 4.820730 5.567687 6.005772 6.185752 5.770138 25 C 6.076209 6.648032 6.898137 7.102417 6.836071 26 C 7.139619 7.692894 8.056890 8.377259 8.136096 27 C 8.347970 8.798244 9.029004 9.349010 9.199440 28 C 8.633288 8.990290 8.995444 9.219091 9.149645 29 C 7.788582 8.125486 7.983872 8.086981 8.024935 30 C 6.478517 6.915758 6.870109 6.947118 6.785853 31 C 9.999299 10.284439 10.206275 10.434090 10.433156 32 H 5.544823 6.156212 6.826766 6.427193 5.617210 33 H 5.554139 6.156219 6.029349 4.912730 3.902683 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390943 4.382291 3.706260 2.727272 37 H 5.538499 6.342306 7.177160 7.585981 7.140529 38 H 7.183809 7.806488 8.354304 8.744126 8.444139 39 H 9.205615 9.653389 9.956241 10.337798 10.192209 40 H 8.290985 8.543946 8.222320 8.238406 8.248201 41 H 5.939573 6.357885 6.163085 6.097865 5.930509 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539875 1.475228 0.000000 26 C 6.100918 4.723394 3.020293 2.507316 1.401423 27 C 7.285684 5.975241 4.404353 3.778544 2.422139 28 C 7.450710 6.306153 5.207725 4.267537 2.792419 29 C 6.488256 5.517874 4.955801 3.765196 2.422334 30 C 5.126350 4.131488 3.774834 2.485975 1.400777 31 C 8.831510 7.726766 6.621534 5.705482 4.230376 32 H 6.297337 7.325362 9.051900 9.463123 10.891667 33 H 5.004940 6.456871 8.791499 8.601566 9.775759 34 H 2.958422 3.054227 4.257367 4.664332 6.007887 35 H 4.882091 5.286718 6.702717 6.299726 7.006799 36 H 1.085501 2.132712 4.487614 3.914822 4.949143 37 H 4.931509 3.482868 1.080120 2.213078 2.945960 38 H 6.298321 4.843654 2.718542 2.735319 2.162843 39 H 8.231112 6.870133 5.065360 4.654247 3.406312 40 H 6.949330 6.155245 5.899436 4.635147 3.406689 41 H 4.468837 3.733016 4.043203 2.677205 2.147321 42 H 2.751396 4.143584 6.476992 6.201778 7.348573 43 H 3.087649 4.117415 6.093167 6.141812 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915066 13.234423 13.614931 12.740930 11.365927 33 H 11.059556 12.181587 12.161578 11.015684 9.766436 34 H 6.925248 8.205028 8.662658 7.960912 6.634057 35 H 8.108808 8.964814 8.854995 7.867139 6.880811 36 H 6.273121 7.337238 7.316508 6.226977 4.935283 37 H 2.908848 4.244463 5.283938 5.315340 4.317334 38 H 1.084479 2.132797 3.385555 3.875009 3.404176 39 H 2.148891 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615721 9.730557 9.748902 8.657777 7.388430 43 H 8.523882 9.739754 9.983875 9.070045 7.753010 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451862 4.168927 0.000000 34 H 10.058762 5.528104 6.131046 0.000000 35 H 9.979522 7.856274 7.020214 4.186050 0.000000 36 H 8.635681 6.862989 4.858762 3.969439 5.130720 37 H 6.626195 9.746396 9.768490 4.951870 7.500196 38 H 4.586268 11.770374 11.275345 6.808525 8.466334 39 H 2.674212 14.048091 13.162840 8.982015 9.872135 40 H 2.674195 13.215020 11.195951 8.583424 8.043800 41 H 4.599857 10.737633 8.880343 6.245687 6.217335 42 H 11.057524 5.194270 2.568166 4.799992 6.248266 43 H 11.346359 4.809668 3.514619 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626510 2.240983 0.000000 39 H 8.338403 4.694442 2.459314 0.000000 40 H 6.546120 6.338418 4.959185 4.301993 0.000000 41 H 4.126963 4.792741 4.296607 4.958212 2.482294 42 H 2.485800 7.482427 8.850143 10.701363 8.920647 43 H 3.242063 6.968851 8.560524 10.613187 9.504429 41 42 43 41 H 0.000000 42 H 6.565451 0.000000 43 H 7.117857 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050549929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000058 -0.000041 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2229 2136. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000053 -0.000000170 -0.000001145 2 9 0.000000299 0.000001508 -0.000000049 3 9 0.000000317 0.000001289 0.000000966 4 8 0.000000148 0.000000762 -0.000000373 5 1 0.000000119 0.000001294 -0.000001143 6 7 0.000000430 0.000002452 0.000000382 7 7 0.000000240 0.000001865 -0.000000656 8 7 0.000000235 0.000001633 0.000000121 9 7 -0.000000157 -0.000000729 0.000000067 10 7 -0.000000500 -0.000003692 0.000000606 11 6 0.000000458 0.000002674 -0.000000515 12 6 0.000000286 0.000001953 0.000000026 13 6 0.000000269 0.000000893 0.000000016 14 6 -0.000000164 0.000000822 -0.000000147 15 6 0.000000040 0.000001010 0.000000061 16 6 0.000000221 0.000001009 -0.000000100 17 6 0.000000074 0.000001088 0.000000191 18 6 0.000000284 0.000001236 0.000000789 19 6 0.000000443 0.000001232 0.000001168 20 6 0.000000087 0.000001092 0.000000835 21 6 0.000000188 0.000000186 0.000000131 22 6 -0.000000189 -0.000000243 -0.000000312 23 6 -0.000000176 -0.000000731 -0.000000932 24 6 -0.000000230 -0.000000987 -0.000000382 25 6 -0.000000299 -0.000001661 -0.000000242 26 6 -0.000000300 -0.000001955 -0.000000691 27 6 -0.000000444 -0.000002593 -0.000000458 28 6 -0.000000389 -0.000002641 0.000000282 29 6 -0.000000266 -0.000002339 0.000000482 30 6 -0.000000254 -0.000001816 0.000000430 31 6 -0.000000508 -0.000003225 0.000000590 32 1 0.000000382 0.000002806 -0.000000691 33 1 0.000000321 0.000001834 0.000000786 34 1 0.000000111 0.000001016 -0.000000563 35 1 0.000000165 0.000001137 0.000001090 36 1 0.000000095 0.000000045 0.000000464 37 1 -0.000000259 -0.000001050 -0.000001371 38 1 -0.000000311 -0.000001934 -0.000001068 39 1 -0.000000466 -0.000002857 -0.000000608 40 1 -0.000000322 -0.000002388 0.000001128 41 1 -0.000000171 -0.000001444 0.000000670 42 1 0.000000123 0.000000873 0.000000452 43 1 0.000000126 0.000000746 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000067 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 68 90 91 93 103 DE= -1.01D-10 DEPred=-9.61D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00006 0.00166 0.00190 0.00275 0.00707 Eigenvalues --- 0.01043 0.01154 0.01560 0.01587 0.01749 Eigenvalues --- 0.01798 0.01846 0.01897 0.02001 0.02042 Eigenvalues --- 0.02087 0.02102 0.02150 0.02179 0.02188 Eigenvalues --- 0.02195 0.02206 0.02219 0.02248 0.02388 Eigenvalues --- 0.02473 0.02510 0.02555 0.02679 0.02804 Eigenvalues --- 0.03109 0.03567 0.04125 0.05222 0.05702 Eigenvalues --- 0.05932 0.05936 0.06611 0.06720 0.07398 Eigenvalues --- 0.07822 0.08286 0.09133 0.09774 0.12240 Eigenvalues --- 0.13035 0.13841 0.15459 0.15847 0.15931 Eigenvalues --- 0.15985 0.15999 0.16008 0.16064 0.16113 Eigenvalues --- 0.16431 0.16923 0.17870 0.19465 0.20911 Eigenvalues --- 0.22008 0.22207 0.22762 0.22915 0.23848 Eigenvalues --- 0.23915 0.24266 0.24641 0.24917 0.24933 Eigenvalues --- 0.25423 0.25849 0.27161 0.27761 0.28816 Eigenvalues --- 0.29707 0.30026 0.30671 0.32229 0.32371 Eigenvalues --- 0.33128 0.33349 0.34375 0.34497 0.34965 Eigenvalues --- 0.35032 0.35273 0.35309 0.35409 0.35434 Eigenvalues --- 0.35515 0.35587 0.35681 0.35722 0.35976 Eigenvalues --- 0.36183 0.36473 0.38608 0.39892 0.42034 Eigenvalues --- 0.42564 0.44018 0.45774 0.45970 0.46547 Eigenvalues --- 0.46643 0.47449 0.48036 0.49183 0.49405 Eigenvalues --- 0.50825 0.51882 0.52031 0.52404 0.53566 Eigenvalues --- 0.54883 0.55436 0.56881 0.59791 0.60977 Eigenvalues --- 0.64657 0.67694 1.29942 Eigenvalue 1 is 5.64D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50253 0.49533 0.48419 0.47698 0.06237 D83 D76 D78 D90 D75 1 0.06067 -0.05822 -0.05538 0.05520 -0.05313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.29396279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23253 0.76747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71735 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 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 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-2.48426 0.00000 -0.00001 0.00001 0.00000 -2.48426 D56 0.52014 0.00000 -0.00001 0.00001 0.00000 0.52014 D57 1.22941 -0.00000 -0.00001 0.00002 0.00000 1.22942 D58 -2.04937 0.00000 -0.00001 0.00001 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50801 0.00000 -0.00000 0.00001 0.00000 0.50801 D69 0.50609 -0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00001 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 0.00000 -0.00001 -0.00000 2.65605 D73 2.74674 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0.00000 0.00000 0.00483 D92 -3.13114 0.00000 0.00001 0.00000 0.00001 -3.13113 D93 3.13655 0.00000 -0.00000 0.00000 -0.00000 3.13655 D94 -0.00394 0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13359 -0.00000 -0.00001 -0.00000 -0.00001 3.13358 D100 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14067 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.819723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646994 5.300914 7.296903 2 9 0 -1.111849 7.920838 3.842909 3 9 0 3.888517 9.620326 3.883630 4 8 0 3.115320 5.624537 4.903761 5 1 0 3.257245 5.387642 3.965622 6 7 0 5.256020 7.457463 0.950115 7 7 0 4.349314 6.053457 2.457853 8 7 0 4.951161 7.088711 3.081996 9 7 0 2.054271 7.542678 8.479326 10 7 0 -0.391030 9.413519 15.446493 11 6 0 4.555386 6.320534 1.180818 12 6 0 5.483268 7.914981 2.169693 13 6 0 4.939550 7.173753 4.534403 14 6 0 3.539851 6.927045 5.063274 15 6 0 2.419479 8.005363 4.927432 16 6 0 1.063623 7.509104 4.595377 17 6 0 0.117115 8.359787 4.155104 18 6 0 0.345487 9.791129 4.256652 19 6 0 1.633087 10.179849 4.202762 20 6 0 2.658672 9.344415 4.365314 21 6 0 3.075554 7.577841 6.296614 22 6 0 2.296306 6.917806 7.364839 23 6 0 1.009190 5.522534 8.872347 24 6 0 1.323817 6.764999 9.351218 25 6 0 0.953312 7.318350 10.667587 26 6 0 0.295767 6.536097 11.626597 27 6 0 -0.053208 7.070080 12.856659 28 6 0 0.257718 8.404749 13.144175 29 6 0 0.917615 9.195909 12.197684 30 6 0 1.260921 8.651199 10.969353 31 6 0 -0.101671 8.963479 14.419471 32 1 0 4.187253 5.673333 0.398021 33 1 0 6.011080 8.818785 2.437564 34 1 0 0.834599 6.458297 4.722764 35 1 0 -0.486025 10.427042 4.555356 36 1 0 3.702745 8.371902 6.689565 37 1 0 0.445273 4.733777 9.348287 38 1 0 0.056377 5.499075 11.418340 39 1 0 -0.561585 6.461246 13.595627 40 1 0 1.156123 10.228382 12.427163 41 1 0 1.771460 9.254507 10.228365 42 1 0 5.326024 8.148720 4.820247 43 1 0 5.584874 6.391852 4.943717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138608 0.000000 3 F 5.944087 5.281437 0.000000 4 O 2.826277 4.926192 4.195811 0.000000 5 H 3.701063 5.051844 4.280285 0.977940 0.000000 6 N 7.612982 7.009475 3.892757 4.855258 4.168038 7 N 5.593323 5.935469 3.868814 2.772937 1.977193 8 N 5.646165 6.166970 2.860228 2.972027 2.558082 9 N 2.567003 5.627050 5.366703 4.194015 5.144401 10 N 9.353228 11.721385 12.331143 11.738828 12.701496 11 C 6.848712 6.462604 4.317236 4.051975 3.211010 12 C 6.916548 6.804062 2.896379 4.281173 3.816803 13 C 4.688268 6.136427 2.741149 2.421634 2.518701 14 C 3.349076 4.910726 2.960893 1.379203 1.911667 15 C 3.677658 3.695079 2.419856 2.480542 2.911940 16 C 3.537607 2.338463 3.597759 2.802884 3.115955 17 C 4.644150 1.341826 3.985740 4.126901 4.327813 18 C 5.576654 2.406866 3.566704 5.044920 5.287129 19 C 5.777361 3.573137 2.345608 4.841414 5.065509 20 C 5.095842 4.064027 1.349320 3.786284 4.021704 21 C 2.868058 4.865456 3.264222 2.399379 3.203672 22 C 1.743720 5.002558 4.685890 2.898316 3.849608 23 C 1.714040 5.962040 7.068926 4.493981 5.398880 24 C 2.543265 6.132692 6.680202 4.928490 5.885568 25 C 3.989079 7.155705 7.741872 6.384745 7.345208 26 C 4.700823 8.030236 9.076004 7.346928 8.293361 27 C 6.077131 9.115492 10.127003 8.682036 9.635364 28 C 6.764205 9.414003 10.020879 9.154228 10.116617 29 C 6.302431 8.691766 8.839111 8.413437 9.367156 30 C 4.986015 7.546501 7.619116 7.027865 7.980499 31 C 8.197755 10.675731 11.285256 10.585193 11.547809 32 H 7.361127 6.708130 5.274227 4.631750 3.697879 33 H 7.418479 7.315560 2.690511 4.966968 4.657393 34 H 2.936956 2.588790 4.475376 2.435078 2.754775 35 H 6.192175 2.679607 4.498735 6.012913 6.305189 36 H 3.745122 5.611349 3.076743 3.328991 4.064991 37 H 2.444167 6.549136 8.099183 5.260838 6.108012 38 H 4.422168 8.038461 9.404353 7.198098 8.111781 39 H 6.774815 9.876676 11.140291 9.474611 10.415042 40 H 7.130250 9.173761 8.990421 9.035233 9.972220 41 H 4.923399 7.132054 6.698612 6.582861 7.508805 42 H 5.270587 6.515622 2.260376 3.356439 3.554403 43 H 4.715350 6.956700 3.797954 2.586323 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613860 6.142413 0.000000 10 N 15.679934 14.229043 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412432 12 C 1.322247 2.198672 1.340954 7.190835 14.595425 13 C 3.609400 2.432180 1.454941 4.901363 12.349305 14 C 4.488281 2.864718 2.437908 3.775628 11.377417 15 C 4.915813 3.692292 3.264246 3.600473 10.978730 16 C 5.555790 4.181350 4.192852 4.008437 11.112584 17 C 6.123274 5.109924 5.112259 4.808236 11.351829 18 C 6.363374 5.765110 5.467642 5.080005 11.220410 19 C 5.578239 5.239247 4.671281 5.041931 11.450144 20 C 4.687259 4.162581 3.462747 4.531738 11.493389 21 C 5.775291 4.322303 3.753788 2.410081 9.955260 22 C 7.085184 5.388919 5.041846 1.300434 8.874880 23 C 9.194634 7.251486 7.177758 2.308169 7.766581 24 C 9.301627 7.561641 7.250211 1.377876 6.863508 25 C 10.628354 8.973991 8.577687 2.459861 5.388408 26 C 11.808484 10.036436 9.746193 3.743107 4.831444 27 C 13.042384 11.338028 10.981261 4.881174 3.508999 28 C 13.212702 11.681918 11.180689 5.072630 2.595989 29 C 12.179974 10.794252 10.188501 4.225085 3.509226 30 C 10.852233 9.419770 8.847013 2.838741 4.832687 31 C 14.573830 13.090447 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168061 33 H 2.153095 3.226285 2.128820 7.334009 14.511132 34 H 5.897473 4.200826 4.476118 4.095759 11.190794 35 H 7.401841 6.848961 6.548147 5.492740 10.938607 36 H 6.015826 4.868329 4.027366 2.570666 9.722538 37 H 10.054405 8.028772 8.069396 3.351700 7.732238 38 H 11.851385 9.951230 9.796963 4.099475 5.634631 39 H 13.955141 12.179213 11.887831 5.847113 3.488654 40 H 12.498392 11.270032 10.563712 4.858507 3.489131 41 H 10.072609 8.790501 8.116142 2.463631 5.650709 42 H 3.932005 3.305298 2.070183 4.945757 12.132664 43 H 4.146388 2.796541 2.086435 5.127386 12.455930 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058649 3.622941 1.516485 0.000000 15 C 4.630104 4.123118 2.682687 1.560915 0.000000 16 C 5.026363 5.057860 3.890886 2.586393 1.481512 17 C 5.718669 5.738929 4.980604 3.820032 2.454177 18 C 6.263308 5.854240 5.294640 4.365498 2.817862 19 C 5.706688 4.907840 4.480993 3.867423 2.423211 20 C 4.783554 3.852580 3.153216 2.665952 1.471819 21 C 5.471937 4.789805 2.596759 1.469774 1.577298 22 C 6.610771 6.175810 3.881187 2.616045 2.671873 23 C 8.507169 8.406352 6.082106 4.783925 4.869878 24 C 8.797501 8.378413 6.036747 4.829444 4.723225 25 C 10.196536 9.648350 7.316210 6.184789 5.964143 26 C 11.282956 10.874029 8.501208 7.331720 7.179672 27 C 12.574824 12.065557 9.705582 8.582970 8.358323 28 C 12.881607 12.164929 9.877402 8.846296 8.505738 29 C 11.952928 11.092636 8.887685 7.932444 7.518614 30 C 10.587771 9.787964 7.558024 6.561097 6.185803 31 C 14.280591 13.503628 11.239733 10.244324 9.867775 32 H 1.080353 3.137429 4.463952 4.873963 5.392491 33 H 3.152731 1.080371 2.872463 4.071855 4.445301 34 H 5.138931 5.500021 4.171089 2.766598 2.224218 35 H 7.325758 6.901760 6.326230 5.358697 3.800647 36 H 5.939815 4.879373 2.758618 2.181506 2.210484 37 H 9.279998 9.329184 7.023210 5.722602 5.843348 38 H 11.212615 10.992053 8.604563 7.386512 7.348307 39 H 13.428726 13.007904 10.624309 9.478386 9.295625 40 H 12.381702 11.370651 9.270423 8.414740 7.923626 41 H 9.910426 8.972962 6.840141 5.934850 5.484540 42 H 4.145068 2.665482 1.087028 2.177605 2.912052 43 H 3.901838 3.166300 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734951 4.063662 3.638045 2.650376 22 C 3.088537 4.138910 4.660741 4.591243 3.875163 23 C 4.716132 5.576575 6.321871 6.624565 6.135219 24 C 4.820728 5.567681 6.005764 6.185746 5.770136 25 C 6.076206 6.648025 6.898128 7.102410 6.836068 26 C 7.139635 7.692916 8.056909 8.377271 8.136104 27 C 8.347983 8.798262 9.029019 9.349020 9.199447 28 C 8.633285 8.990283 8.995433 9.219083 9.149642 29 C 7.788562 8.125453 7.983834 8.086953 8.024920 30 C 6.478493 6.915721 6.870066 6.947087 6.785837 31 C 9.999297 10.284432 10.206265 10.434083 10.433153 32 H 5.544810 6.156194 6.826745 6.427170 5.617190 33 H 5.554166 6.156252 6.029384 4.912763 3.902710 34 H 1.082994 2.110138 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331263 36 H 3.477788 4.390943 4.382289 3.706258 2.727272 37 H 5.538497 6.342301 7.177152 7.585976 7.140528 38 H 7.183842 7.806533 8.354346 8.744154 8.444155 39 H 9.205640 9.653423 9.956272 10.337819 10.192223 40 H 8.290953 8.543895 8.222261 8.238363 8.248179 41 H 5.939530 6.357820 6.163011 6.097810 5.930480 42 H 4.315986 5.255444 5.274551 4.259642 2.958279 43 H 4.670257 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100915 4.723392 3.020294 2.507315 1.401422 27 C 7.285682 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955798 3.765195 2.422334 30 C 5.126351 4.131488 3.774831 2.485974 1.400776 31 C 8.831509 7.726766 6.621533 5.705482 4.230376 32 H 6.297335 7.325363 9.051908 9.463125 10.891668 33 H 5.004950 6.456881 8.791508 8.601575 9.775766 34 H 2.958422 3.054226 4.257367 4.664331 6.007886 35 H 4.882086 5.286709 6.702707 6.299713 7.006784 36 H 1.085501 2.132713 4.487614 3.914822 4.949142 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298315 4.843650 2.718544 2.735317 2.162842 39 H 8.231109 6.870132 5.065362 4.654247 3.406312 40 H 6.949332 6.155246 5.899433 4.635147 3.406689 41 H 4.468840 3.733017 4.043200 2.677205 2.147321 42 H 2.751395 4.143584 6.476992 6.201777 7.348571 43 H 3.087651 4.117419 6.093170 6.141816 7.421081 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915072 13.234427 13.614930 12.740923 11.365921 33 H 11.059556 12.181588 12.161584 11.015696 9.766448 34 H 6.925265 8.205043 8.662657 7.960894 6.634037 35 H 8.108828 8.964829 8.854978 7.867088 6.880755 36 H 6.273114 7.337232 7.316507 6.226982 4.935290 37 H 2.908850 4.244463 5.283936 5.315336 4.317330 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615708 9.730545 9.748900 8.657785 7.388440 43 H 8.523868 9.739743 9.983879 9.070065 7.753031 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058761 5.528097 6.131068 0.000000 35 H 9.979505 7.856253 7.020250 4.186049 0.000000 36 H 8.635681 6.862984 4.858768 3.969440 5.130716 37 H 6.626193 9.746407 9.768500 4.951869 7.500185 38 H 4.586269 11.770384 11.275340 6.808559 8.466381 39 H 2.674212 14.048099 13.162838 8.982040 9.872171 40 H 2.674195 13.215010 11.195966 8.583396 8.043722 41 H 4.599858 10.737622 8.880361 6.245650 6.217242 42 H 11.057523 5.194268 2.568164 4.799993 6.248266 43 H 11.346364 4.809675 3.514606 4.755875 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626496 2.240991 0.000000 39 H 8.338394 4.694445 2.459315 0.000000 40 H 6.546131 6.338413 4.959185 4.301993 0.000000 41 H 4.126979 4.792736 4.296607 4.958212 2.482295 42 H 2.485798 7.482427 8.850120 10.701346 8.920663 43 H 3.242066 6.968855 8.560494 10.613167 9.504460 41 42 43 41 H 0.000000 42 H 6.565472 0.000000 43 H 7.117894 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052818323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000027 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3212 3089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1907 11. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000137 -0.000001048 2 9 0.000000284 0.000001493 -0.000000065 3 9 0.000000364 0.000001309 0.000000945 4 8 0.000000078 0.000000948 -0.000000825 5 1 0.000000171 0.000001255 -0.000000864 6 7 0.000000372 0.000002578 0.000000058 7 7 0.000000244 0.000001878 -0.000000460 8 7 0.000000193 0.000001572 0.000000122 9 7 -0.000000053 -0.000000617 -0.000000126 10 7 -0.000000512 -0.000003702 0.000000651 11 6 0.000000394 0.000002494 -0.000000382 12 6 0.000000308 0.000001963 0.000000264 13 6 0.000000174 0.000000994 -0.000000012 14 6 0.000000112 0.000000467 -0.000000185 15 6 0.000000317 0.000001014 0.000000207 16 6 0.000000114 0.000001014 -0.000000079 17 6 0.000000137 0.000001407 0.000000204 18 6 0.000000226 0.000001163 0.000000880 19 6 0.000000004 0.000001432 0.000001079 20 6 0.000000246 0.000000847 0.000000924 21 6 0.000000016 0.000000248 -0.000000083 22 6 -0.000000006 -0.000000189 -0.000000217 23 6 -0.000000224 -0.000000975 -0.000001033 24 6 -0.000000118 -0.000001069 -0.000000485 25 6 -0.000000265 -0.000001659 -0.000000158 26 6 -0.000000414 -0.000002075 -0.000000442 27 6 -0.000000375 -0.000002569 -0.000000385 28 6 -0.000000413 -0.000002664 0.000000280 29 6 -0.000000325 -0.000002319 0.000000647 30 6 -0.000000227 -0.000001557 0.000000464 31 6 -0.000000443 -0.000003277 0.000000288 32 1 0.000000400 0.000002807 -0.000000680 33 1 0.000000341 0.000001883 0.000000824 34 1 0.000000111 0.000001009 -0.000000581 35 1 0.000000287 0.000001052 0.000000996 36 1 -0.000000011 0.000000034 0.000000471 37 1 -0.000000253 -0.000001004 -0.000001380 38 1 -0.000000399 -0.000001906 -0.000001075 39 1 -0.000000497 -0.000002857 -0.000000718 40 1 -0.000000275 -0.000002409 0.000001088 41 1 -0.000000178 -0.000001472 0.000000724 42 1 0.000000148 0.000000801 0.000000455 43 1 0.000000065 0.000000795 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001082 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 0.000000047 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 68 90 93 104 DE= 2.55D-11 DEPred=-1.82D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00013 0.00118 0.00204 0.00277 0.00686 Eigenvalues --- 0.01049 0.01319 0.01554 0.01588 0.01764 Eigenvalues --- 0.01782 0.01851 0.01906 0.01976 0.02041 Eigenvalues --- 0.02093 0.02108 0.02145 0.02156 0.02183 Eigenvalues --- 0.02194 0.02206 0.02220 0.02256 0.02412 Eigenvalues --- 0.02467 0.02505 0.02555 0.02699 0.02823 Eigenvalues --- 0.03178 0.03498 0.04176 0.05236 0.05711 Eigenvalues --- 0.05930 0.05979 0.06629 0.06738 0.07394 Eigenvalues --- 0.07740 0.08281 0.09166 0.10060 0.12475 Eigenvalues --- 0.13040 0.14156 0.15405 0.15814 0.15881 Eigenvalues --- 0.15956 0.15982 0.16004 0.16058 0.16094 Eigenvalues --- 0.16367 0.16902 0.17753 0.19598 0.20889 Eigenvalues --- 0.22006 0.22194 0.22756 0.22887 0.23758 Eigenvalues --- 0.23924 0.24283 0.24642 0.24831 0.24852 Eigenvalues --- 0.25267 0.25842 0.26831 0.27732 0.28952 Eigenvalues --- 0.29751 0.30384 0.30794 0.31473 0.32451 Eigenvalues --- 0.33251 0.33453 0.34333 0.34595 0.34983 Eigenvalues --- 0.35025 0.35241 0.35305 0.35406 0.35433 Eigenvalues --- 0.35523 0.35583 0.35674 0.35723 0.35979 Eigenvalues --- 0.36174 0.36760 0.38670 0.39702 0.41784 Eigenvalues --- 0.42548 0.43648 0.45677 0.45936 0.46638 Eigenvalues --- 0.46796 0.47640 0.47954 0.48705 0.49706 Eigenvalues --- 0.50684 0.51832 0.52076 0.52339 0.53215 Eigenvalues --- 0.54735 0.55402 0.56950 0.59540 0.60924 Eigenvalues --- 0.64575 0.68447 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.36413607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60617 0.39383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 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3.06653 -0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 0.00000 -0.00000 -0.00000 -0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 -0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13545 D90 0.01178 -0.00000 -0.00000 -0.00000 -0.00000 0.01177 D91 0.00483 -0.00000 -0.00000 -0.00000 -0.00000 0.00483 D92 -3.13113 -0.00000 -0.00000 -0.00000 -0.00000 -3.13113 D93 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00246 -0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D100 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.923051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646990 5.300919 7.296901 2 9 0 -1.111850 7.920827 3.842899 3 9 0 3.888511 9.620330 3.883630 4 8 0 3.115324 5.624539 4.903763 5 1 0 3.257258 5.387640 3.965626 6 7 0 5.256015 7.457462 0.950116 7 7 0 4.349331 6.053449 2.457860 8 7 0 4.951163 7.088714 3.081999 9 7 0 2.054269 7.542681 8.479327 10 7 0 -0.391017 9.413512 15.446501 11 6 0 4.555398 6.320524 1.180825 12 6 0 5.483257 7.914989 2.169692 13 6 0 4.939549 7.173760 4.534406 14 6 0 3.539851 6.927049 5.063275 15 6 0 2.419475 8.005364 4.927430 16 6 0 1.063621 7.509101 4.595374 17 6 0 0.117112 8.359780 4.155096 18 6 0 0.345480 9.791123 4.256640 19 6 0 1.633079 10.179848 4.202754 20 6 0 2.658665 9.344416 4.365310 21 6 0 3.075549 7.577846 6.296613 22 6 0 2.296303 6.917809 7.364838 23 6 0 1.009188 5.522536 8.872346 24 6 0 1.323816 6.765000 9.351218 25 6 0 0.953313 7.318350 10.667588 26 6 0 0.295747 6.536104 11.626589 27 6 0 -0.053225 7.070085 12.856652 28 6 0 0.257725 8.404746 13.144179 29 6 0 0.917641 9.195901 12.197697 30 6 0 1.260945 8.651193 10.969365 31 6 0 -0.101661 8.963474 14.419477 32 1 0 4.187275 5.673314 0.398030 33 1 0 6.011055 8.818801 2.437560 34 1 0 0.834599 6.458293 4.722763 35 1 0 -0.486036 10.427034 4.555336 36 1 0 3.702738 8.371909 6.689564 37 1 0 0.445272 4.733778 9.348285 38 1 0 0.056336 5.499088 11.418323 39 1 0 -0.561619 6.461256 13.595613 40 1 0 1.156168 10.228367 12.427185 41 1 0 1.771499 9.254496 10.228383 42 1 0 5.326019 8.148730 4.820247 43 1 0 5.584876 6.391864 4.943724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826277 4.926192 4.195811 0.000000 5 H 3.701064 5.051851 4.280288 0.977940 0.000000 6 N 7.612977 7.009466 3.892759 4.855254 4.168033 7 N 5.593323 5.935481 3.868826 2.772937 1.977191 8 N 5.646164 6.166969 2.860231 2.972026 2.558078 9 N 2.567003 5.627057 5.366703 4.194014 5.144402 10 N 9.353228 11.721403 12.331145 11.738827 12.701497 11 C 6.848710 6.462608 4.317246 4.051972 3.211006 12 C 6.916544 6.804050 2.896375 4.281169 3.816797 13 C 4.688269 6.136426 2.741148 2.421634 2.518698 14 C 3.349076 4.910727 2.960893 1.379202 1.911667 15 C 3.677656 3.695079 2.419855 2.480543 2.911945 16 C 3.537603 2.338463 3.597759 2.802884 3.115962 17 C 4.644146 1.341826 3.985740 4.126901 4.327820 18 C 5.576652 2.406865 3.566704 5.044920 5.287135 19 C 5.777360 3.573137 2.345607 4.841415 5.065515 20 C 5.095840 4.064026 1.349320 3.786284 4.021708 21 C 2.868058 4.865456 3.264220 2.399379 3.203673 22 C 1.743720 5.002560 4.685889 2.898315 3.849609 23 C 1.714040 5.962042 7.068925 4.493981 5.398881 24 C 2.543265 6.132698 6.680201 4.928489 5.885568 25 C 3.989079 7.155715 7.741872 6.384744 7.345209 26 C 4.700823 8.030232 9.076002 7.346928 8.293363 27 C 6.077131 9.115493 10.127002 8.682036 9.635365 28 C 6.764205 9.414018 10.020880 9.154228 10.116618 29 C 6.302431 8.691796 8.839113 8.413436 9.367158 30 C 4.986016 7.546530 7.619119 7.027864 7.980500 31 C 8.197755 10.675749 11.285257 10.585192 11.547810 32 H 7.361124 6.708141 5.274239 4.631748 3.697876 33 H 7.418474 7.315540 2.690495 4.966964 4.657387 34 H 2.936951 2.588789 4.475376 2.435079 2.754783 35 H 6.192175 2.679605 4.498735 6.012915 6.305196 36 H 3.745122 5.611349 3.076741 3.328991 4.064991 37 H 2.444167 6.549137 8.099182 5.260838 6.108013 38 H 4.422168 8.038441 9.404350 7.198099 8.111782 39 H 6.774815 9.876667 11.140289 9.474612 10.415043 40 H 7.130250 9.173801 8.990425 9.035231 9.972221 41 H 4.923400 7.132096 6.698617 6.582859 7.508807 42 H 5.270588 6.515620 2.260373 3.356439 3.554401 43 H 4.715353 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613862 6.142412 0.000000 10 N 15.679933 14.229045 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412434 12 C 1.322247 2.198672 1.340954 7.190831 14.595421 13 C 3.609401 2.432180 1.454941 4.901361 12.349301 14 C 4.488278 2.864720 2.437908 3.775627 11.377416 15 C 4.915810 3.692302 3.264247 3.600475 10.978734 16 C 5.555784 4.181361 4.192853 4.008441 11.112593 17 C 6.123267 5.109936 5.112259 4.808243 11.351844 18 C 6.363367 5.765123 5.467643 5.080014 11.220428 19 C 5.578235 5.239261 4.671283 5.041937 11.450157 20 C 4.687257 4.162593 3.462749 4.531741 11.493395 21 C 5.775288 4.322306 3.753787 2.410081 9.955260 22 C 7.085181 5.388921 5.041845 1.300434 8.874880 23 C 9.194629 7.251486 7.177757 2.308169 7.766581 24 C 9.301624 7.561642 7.250210 1.377876 6.863508 25 C 10.628352 8.973992 8.577686 2.459861 5.388408 26 C 11.808482 10.036438 9.746194 3.743108 4.831444 27 C 13.042381 11.338030 10.981261 4.881174 3.508998 28 C 13.212700 11.681920 11.180688 5.072631 2.595989 29 C 12.179973 10.794254 10.188498 4.225084 3.509226 30 C 10.852231 9.419772 8.847010 2.838741 4.832687 31 C 14.573828 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168065 33 H 2.153095 3.226285 2.128820 7.334002 14.511126 34 H 5.897467 4.200836 4.476118 4.095762 11.190800 35 H 7.401833 6.848973 6.548148 5.492754 10.938634 36 H 6.015825 4.868332 4.027367 2.570665 9.722536 37 H 10.054400 8.028771 8.069394 3.351700 7.732239 38 H 11.851382 9.951232 9.796966 4.099477 5.634630 39 H 13.955139 12.179215 11.887832 5.847114 3.488654 40 H 12.498391 11.270034 10.563707 4.858506 3.489132 41 H 10.072608 8.790503 8.116137 2.463629 5.650709 42 H 3.932006 3.305298 2.070184 4.945756 12.132660 43 H 4.146390 2.796536 2.086435 5.127382 12.455922 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622937 1.516485 0.000000 15 C 4.630109 4.123111 2.682687 1.560916 0.000000 16 C 5.026367 5.057851 3.890886 2.586393 1.481512 17 C 5.718674 5.738917 4.980604 3.820032 2.454177 18 C 6.263315 5.854228 5.294640 4.365500 2.817863 19 C 5.706697 4.907830 4.480994 3.867425 2.423212 20 C 4.783562 3.852573 3.153216 2.665953 1.471819 21 C 5.471938 4.789801 2.596758 1.469773 1.577298 22 C 6.610770 6.175806 3.881187 2.616044 2.671873 23 C 8.507167 8.406348 6.082105 4.783924 4.869877 24 C 8.797500 8.378409 6.036745 4.829443 4.723227 25 C 10.196536 9.648347 7.316208 6.184789 5.964146 26 C 11.282956 10.874027 8.501210 7.331721 7.179671 27 C 12.574824 12.065555 9.705583 8.582970 8.358323 28 C 12.881608 12.164926 9.877399 8.846296 8.505742 29 C 11.952930 11.092631 8.887678 7.932443 7.518622 30 C 10.587774 9.787959 7.558017 6.561095 6.185811 31 C 14.280592 13.503624 11.239729 10.244323 9.867779 32 H 1.080353 3.137429 4.463951 4.873964 5.392498 33 H 3.152731 1.080371 2.872464 4.071850 4.445288 34 H 5.138935 5.500013 4.171089 2.766598 2.224218 35 H 7.325764 6.901748 6.326231 5.358700 3.800649 36 H 5.939816 4.879371 2.758617 2.181506 2.210483 37 H 9.279995 9.329179 7.023210 5.722601 5.843348 38 H 11.212613 10.992052 8.604569 7.386513 7.348302 39 H 13.428725 13.007903 10.624312 9.478387 9.295622 40 H 12.381705 11.370645 9.270413 8.414738 7.923636 41 H 9.910429 8.972955 6.840130 5.934848 5.484552 42 H 4.145069 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088538 4.138912 4.660744 4.591246 3.875164 23 C 4.716131 5.576576 6.321873 6.624567 6.135219 24 C 4.820730 5.567687 6.005771 6.185751 5.770137 25 C 6.076211 6.648034 6.898139 7.102417 6.836071 26 C 7.139632 7.692913 8.056908 8.377270 8.136103 27 C 8.347982 8.798262 9.029021 9.349022 9.199447 28 C 8.633292 8.990296 8.995449 9.219093 9.149647 29 C 7.788577 8.125477 7.983862 8.086973 8.024930 30 C 6.478508 6.915745 6.870094 6.947107 6.785846 31 C 9.999305 10.284446 10.206282 10.434094 10.433158 32 H 5.544819 6.156206 6.826757 6.427184 5.617202 33 H 5.554150 6.156232 6.029362 4.912743 3.902693 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382291 3.706259 2.727272 37 H 5.538496 6.342302 7.177155 7.585978 7.140527 38 H 7.183830 7.806518 8.354333 8.744145 8.444149 39 H 9.205634 9.653416 9.956268 10.337816 10.192219 40 H 8.290973 8.543928 8.222299 8.238390 8.248193 41 H 5.939553 6.357856 6.163053 6.097840 5.930495 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020293 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726766 6.621533 5.705482 4.230376 32 H 6.297337 7.325364 9.051906 9.463126 10.891670 33 H 5.004943 6.456874 8.791502 8.601569 9.775759 34 H 2.958422 3.054226 4.257366 4.664333 6.007889 35 H 4.882090 5.286716 6.702713 6.299725 7.006801 36 H 1.085501 2.132712 4.487613 3.914822 4.949141 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298317 4.843652 2.718543 2.735318 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949331 6.155246 5.899434 4.635147 3.406689 41 H 4.468839 3.733017 4.043202 2.677205 2.147321 42 H 2.751395 4.143584 6.476992 6.201776 7.348570 43 H 3.087650 4.117417 6.093170 6.141813 7.421076 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915071 13.234428 13.614933 12.740929 11.365926 33 H 11.059553 12.181584 12.161577 11.015687 9.766439 34 H 6.925260 8.205040 8.662662 7.960907 6.634049 35 H 8.108830 8.964836 8.855002 7.867126 6.880793 36 H 6.273116 7.337233 7.316506 6.226978 4.935286 37 H 2.908849 4.244463 5.283937 5.315338 4.317332 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615711 9.730547 9.748897 8.657778 7.388432 43 H 8.523871 9.739744 9.983872 9.070051 7.753018 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058767 5.528104 6.131056 0.000000 35 H 9.979530 7.856264 7.020227 4.186050 0.000000 36 H 8.635680 6.862987 4.858763 3.969440 5.130721 37 H 6.626194 9.746404 9.768495 4.951867 7.500190 38 H 4.586269 11.770381 11.275340 6.808546 8.466369 39 H 2.674212 14.048098 13.162835 8.982033 9.872169 40 H 2.674195 13.215017 11.195956 8.583413 8.043774 41 H 4.599858 10.737629 8.880349 6.245669 6.217296 42 H 11.057519 5.194269 2.568165 4.799992 6.248266 43 H 11.346356 4.809671 3.514614 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626501 2.240988 0.000000 39 H 8.338396 4.694444 2.459315 0.000000 40 H 6.546125 6.338415 4.959185 4.301993 0.000000 41 H 4.126971 4.792738 4.296607 4.958212 2.482294 42 H 2.485798 7.482427 8.850128 10.701350 8.920653 43 H 3.242064 6.968855 8.560505 10.613172 9.504441 41 42 43 41 H 0.000000 42 H 6.565460 0.000000 43 H 7.117874 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050549810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000005 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2319 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000082 -0.000000162 -0.000001055 2 9 0.000000210 0.000001460 -0.000000067 3 9 0.000000257 0.000001279 0.000001007 4 8 0.000000108 0.000000855 -0.000000807 5 1 0.000000113 0.000001272 -0.000000889 6 7 0.000000456 0.000002551 0.000000300 7 7 0.000000131 0.000001862 -0.000000525 8 7 0.000000326 0.000001713 -0.000000086 9 7 -0.000000120 -0.000000694 0.000000003 10 7 -0.000000549 -0.000003647 0.000000686 11 6 0.000000350 0.000002471 -0.000000450 12 6 0.000000354 0.000001956 0.000000282 13 6 0.000000157 0.000000967 0.000000026 14 6 -0.000000002 0.000000713 -0.000000189 15 6 0.000000197 0.000000952 0.000000211 16 6 0.000000184 0.000001039 -0.000000106 17 6 0.000000179 0.000001150 0.000000178 18 6 0.000000320 0.000001360 0.000000822 19 6 0.000000366 0.000001053 0.000001143 20 6 0.000000087 0.000001191 0.000000760 21 6 0.000000056 0.000000277 0.000000031 22 6 -0.000000048 -0.000000239 -0.000000303 23 6 -0.000000166 -0.000000788 -0.000000977 24 6 -0.000000223 -0.000001062 -0.000000391 25 6 -0.000000250 -0.000001621 -0.000000235 26 6 -0.000000317 -0.000002019 -0.000000591 27 6 -0.000000374 -0.000002433 -0.000000308 28 6 -0.000000436 -0.000002644 0.000000345 29 6 -0.000000391 -0.000002346 0.000000689 30 6 -0.000000270 -0.000001763 0.000000417 31 6 -0.000000384 -0.000003378 0.000000193 32 1 0.000000358 0.000002813 -0.000000701 33 1 0.000000334 0.000001801 0.000000804 34 1 0.000000110 0.000001002 -0.000000599 35 1 0.000000204 0.000001119 0.000001113 36 1 0.000000043 0.000000051 0.000000472 37 1 -0.000000249 -0.000001025 -0.000001378 38 1 -0.000000336 -0.000001950 -0.000001053 39 1 -0.000000445 -0.000002875 -0.000000688 40 1 -0.000000326 -0.000002404 0.000001067 41 1 -0.000000200 -0.000001439 0.000000688 42 1 0.000000160 0.000000833 0.000000458 43 1 0.000000107 0.000000751 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000055 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 68 90 93 105 DE= -1.41D-11 DEPred=-7.92D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00003 0.00130 0.00193 0.00276 0.00715 Eigenvalues --- 0.01100 0.01184 0.01554 0.01589 0.01693 Eigenvalues --- 0.01806 0.01837 0.01913 0.01992 0.02035 Eigenvalues --- 0.02084 0.02096 0.02148 0.02166 0.02182 Eigenvalues --- 0.02193 0.02206 0.02221 0.02253 0.02385 Eigenvalues --- 0.02462 0.02508 0.02544 0.02713 0.02842 Eigenvalues --- 0.03198 0.03572 0.04182 0.05147 0.05686 Eigenvalues --- 0.05857 0.05957 0.06644 0.06717 0.07405 Eigenvalues --- 0.07897 0.08043 0.09156 0.09866 0.12374 Eigenvalues --- 0.13008 0.14238 0.15406 0.15823 0.15874 Eigenvalues --- 0.15965 0.15997 0.16006 0.16053 0.16100 Eigenvalues --- 0.16371 0.17001 0.17712 0.19770 0.21002 Eigenvalues --- 0.22002 0.22384 0.22751 0.22847 0.23687 Eigenvalues --- 0.23911 0.24310 0.24640 0.24763 0.24934 Eigenvalues --- 0.25481 0.25838 0.26940 0.27684 0.29154 Eigenvalues --- 0.29725 0.30436 0.30969 0.31868 0.32593 Eigenvalues --- 0.33220 0.33765 0.34223 0.34399 0.35010 Eigenvalues --- 0.35019 0.35259 0.35389 0.35416 0.35432 Eigenvalues --- 0.35516 0.35573 0.35681 0.35728 0.35980 Eigenvalues --- 0.36197 0.36954 0.38880 0.39676 0.41684 Eigenvalues --- 0.42562 0.43680 0.45540 0.45880 0.46495 Eigenvalues --- 0.46832 0.47386 0.47957 0.49096 0.49491 Eigenvalues --- 0.50245 0.51871 0.52109 0.52315 0.53575 Eigenvalues --- 0.54868 0.55380 0.57048 0.59416 0.60979 Eigenvalues --- 0.64601 0.68619 1.29802 Eigenvalue 1 is 2.69D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50125 0.49761 0.48044 0.47680 0.06208 D76 D83 D90 D78 D75 1 -0.06065 0.05990 0.05847 -0.05784 -0.05673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.06062758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19763 0.80237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 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0.00000 3.06653 D55 -2.48426 0.00000 0.00000 -0.00000 0.00000 -2.48426 D56 0.52014 0.00000 0.00000 -0.00000 0.00000 0.52014 D57 1.22942 0.00000 0.00000 -0.00000 0.00000 1.22942 D58 -2.04937 0.00000 0.00000 -0.00000 0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74674 0.00000 0.00000 -0.00000 -0.00000 2.74673 D74 -0.25209 -0.00000 0.00000 -0.00000 -0.00000 -0.25209 D75 -0.11271 0.00000 0.00001 -0.00000 0.00000 -0.11271 D76 3.01564 0.00000 0.00000 -0.00000 0.00000 3.01565 D77 1.20685 0.00000 0.00000 -0.00000 0.00000 1.20686 D78 -1.94798 0.00000 0.00000 -0.00000 0.00000 -1.94798 D79 -2.73001 0.00000 0.00000 -0.00000 0.00000 -2.73001 D80 0.39834 0.00000 0.00000 -0.00000 0.00000 0.39834 D81 0.00815 -0.00000 -0.00000 0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D84 0.00316 0.00000 0.00000 -0.00000 0.00000 0.00316 D85 -3.06020 0.00000 0.00002 -0.00000 0.00002 -3.06018 D86 0.08272 0.00000 0.00002 0.00000 0.00002 0.08273 D87 0.08759 0.00000 0.00002 0.00000 0.00002 0.08761 D88 -3.05268 0.00000 0.00002 0.00000 0.00002 -3.05267 D89 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D90 0.01177 0.00000 0.00000 -0.00000 0.00000 0.01178 D91 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D92 -3.13113 0.00000 0.00000 -0.00000 0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 -0.00000 0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.557813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646991 5.300917 7.296901 2 9 0 -1.111849 7.920839 3.842905 3 9 0 3.888516 9.620328 3.883630 4 8 0 3.115320 5.624539 4.903761 5 1 0 3.257253 5.387640 3.965624 6 7 0 5.256015 7.457459 0.950115 7 7 0 4.349325 6.053448 2.457859 8 7 0 4.951162 7.088710 3.081998 9 7 0 2.054271 7.542679 8.479326 10 7 0 -0.391027 9.413513 15.446496 11 6 0 4.555393 6.320523 1.180823 12 6 0 5.483259 7.914983 2.169692 13 6 0 4.939549 7.173756 4.534405 14 6 0 3.539850 6.927047 5.063275 15 6 0 2.419477 8.005365 4.927431 16 6 0 1.063622 7.509106 4.595376 17 6 0 0.117115 8.359788 4.155101 18 6 0 0.345486 9.791131 4.256646 19 6 0 1.633086 10.179852 4.202759 20 6 0 2.658671 9.344417 4.365313 21 6 0 3.075552 7.577844 6.296613 22 6 0 2.296305 6.917808 7.364838 23 6 0 1.009189 5.522535 8.872346 24 6 0 1.323818 6.764999 9.351218 25 6 0 0.953314 7.318349 10.667587 26 6 0 0.295764 6.536098 11.626595 27 6 0 -0.053211 7.070079 12.856658 28 6 0 0.257720 8.404746 13.144177 29 6 0 0.917621 9.195906 12.197689 30 6 0 1.260928 8.651197 10.969357 31 6 0 -0.101668 8.963475 14.419474 32 1 0 4.187267 5.673315 0.398028 33 1 0 6.011061 8.818793 2.437559 34 1 0 0.834597 6.458299 4.722765 35 1 0 -0.486028 10.427044 4.555344 36 1 0 3.702743 8.371905 6.689565 37 1 0 0.445271 4.733778 9.348285 38 1 0 0.056368 5.499077 11.418335 39 1 0 -0.561592 6.461246 13.595624 40 1 0 1.156133 10.228377 12.427170 41 1 0 1.771469 9.254505 10.228371 42 1 0 5.326021 8.148724 4.820247 43 1 0 5.584874 6.391857 4.943721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138606 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826277 4.926192 4.195811 0.000000 5 H 3.701063 5.051852 4.280288 0.977940 0.000000 6 N 7.612977 7.009468 3.892758 4.855254 4.168032 7 N 5.593321 5.935481 3.868824 2.772935 1.977190 8 N 5.646163 6.166970 2.860231 2.972025 2.558078 9 N 2.567003 5.627054 5.366704 4.194015 5.144402 10 N 9.353228 11.721391 12.331145 11.738827 12.701497 11 C 6.848708 6.462610 4.317245 4.051971 3.211005 12 C 6.916543 6.804052 2.896375 4.281169 3.816797 13 C 4.688267 6.136427 2.741149 2.421634 2.518698 14 C 3.349075 4.910727 2.960894 1.379202 1.911667 15 C 3.677657 3.695079 2.419855 2.480543 2.911945 16 C 3.537605 2.338463 3.597759 2.802884 3.115963 17 C 4.644149 1.341826 3.985740 4.126901 4.327821 18 C 5.576655 2.406865 3.566703 5.044921 5.287136 19 C 5.777362 3.573137 2.345607 4.841415 5.065515 20 C 5.095841 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865456 3.264221 2.399379 3.203673 22 C 1.743720 5.002559 4.685890 2.898315 3.849609 23 C 1.714040 5.962042 7.068926 4.493980 5.398880 24 C 2.543265 6.132696 6.680202 4.928489 5.885568 25 C 3.989079 7.155710 7.741873 6.384744 7.345209 26 C 4.700823 8.030238 9.076005 7.346927 8.293362 27 C 6.077131 9.115495 10.127004 8.682036 9.635365 28 C 6.764205 9.414009 10.020881 9.154228 10.116618 29 C 6.302431 8.691775 8.839113 8.413437 9.367158 30 C 4.986016 7.546510 7.619118 7.027865 7.980501 31 C 8.197755 10.675737 11.285257 10.585192 11.547810 32 H 7.361123 6.708142 5.274238 4.631747 3.697874 33 H 7.418474 7.315543 2.690498 4.966964 4.657387 34 H 2.936953 2.588790 4.475376 2.435079 2.754783 35 H 6.192178 2.679605 4.498735 6.012915 6.305196 36 H 3.745122 5.611349 3.076742 3.328991 4.064991 37 H 2.444167 6.549137 8.099183 5.260837 6.108012 38 H 4.422168 8.038459 9.404353 7.198097 8.111781 39 H 6.774815 9.876676 11.140291 9.474610 10.415042 40 H 7.130250 9.173772 8.990424 9.035233 9.972222 41 H 4.923400 7.132066 6.698615 6.582861 7.508808 42 H 5.270587 6.515620 2.260374 3.356439 3.554401 43 H 4.715350 6.956701 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613861 6.142412 0.000000 10 N 15.679933 14.229044 13.668377 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412433 12 C 1.322247 2.198672 1.340954 7.190832 14.595423 13 C 3.609401 2.432179 1.454941 4.901361 12.349304 14 C 4.488278 2.864719 2.437908 3.775627 11.377416 15 C 4.915810 3.692300 3.264247 3.600474 10.978732 16 C 5.555786 4.181360 4.192853 4.008439 11.112586 17 C 6.123269 5.109935 5.112260 4.808240 11.351835 18 C 6.363369 5.765122 5.467644 5.080011 11.220419 19 C 5.578237 5.239260 4.671284 5.041935 11.450151 20 C 4.687258 4.162592 3.462749 4.531740 11.493392 21 C 5.775288 4.322305 3.753787 2.410081 9.955261 22 C 7.085181 5.388920 5.041845 1.300434 8.874880 23 C 9.194629 7.251484 7.177756 2.308169 7.766580 24 C 9.301624 7.561640 7.250210 1.377876 6.863508 25 C 10.628352 8.973991 8.577686 2.459861 5.388407 26 C 11.808481 10.036436 9.746192 3.743108 4.831444 27 C 13.042381 11.338028 10.981260 4.881174 3.508998 28 C 13.212701 11.681919 11.180689 5.072631 2.595989 29 C 12.179974 10.794254 10.188501 4.225085 3.509226 30 C 10.852232 9.419772 8.847013 2.838742 4.832686 31 C 14.573829 13.090448 12.553255 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168063 33 H 2.153095 3.226285 2.128820 7.334003 14.511129 34 H 5.897469 4.200835 4.476118 4.095759 11.190794 35 H 7.401835 6.848972 6.548149 5.492751 10.938623 36 H 6.015825 4.868331 4.027366 2.570665 9.722538 37 H 10.054400 8.028770 8.069393 3.351700 7.732237 38 H 11.851381 9.951229 9.796962 4.099476 5.634630 39 H 13.955138 12.179213 11.887830 5.847114 3.488654 40 H 12.498393 11.270035 10.563712 4.858507 3.489131 41 H 10.072610 8.790504 8.116142 2.463631 5.650709 42 H 3.932006 3.305298 2.070184 4.945756 12.132663 43 H 4.146390 2.796536 2.086435 5.127383 12.455925 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630108 4.123112 2.682687 1.560916 0.000000 16 C 5.026368 5.057853 3.890886 2.586394 1.481512 17 C 5.718675 5.738920 4.980604 3.820032 2.454177 18 C 6.263315 5.854231 5.294641 4.365500 2.817863 19 C 5.706697 4.907833 4.480994 3.867426 2.423212 20 C 4.783562 3.852575 3.153216 2.665953 1.471819 21 C 5.471937 4.789801 2.596758 1.469773 1.577298 22 C 6.610769 6.175806 3.881186 2.616044 2.671873 23 C 8.507166 8.406348 6.082104 4.783924 4.869878 24 C 8.797499 8.378409 6.036745 4.829443 4.723226 25 C 10.196535 9.648348 7.316209 6.184789 5.964145 26 C 11.282955 10.874027 8.501207 7.331720 7.179673 27 C 12.574823 12.065555 9.705581 8.582970 8.358324 28 C 12.881608 12.164927 9.877400 8.846296 8.505740 29 C 11.952930 11.092634 8.887683 7.932444 7.518617 30 C 10.587773 9.787962 7.558022 6.561097 6.185807 31 C 14.280591 13.503626 11.239731 10.244323 9.867777 32 H 1.080353 3.137429 4.463951 4.873963 5.392497 33 H 3.152731 1.080371 2.872464 4.071851 4.445290 34 H 5.138935 5.500015 4.171090 2.766598 2.224218 35 H 7.325764 6.901751 6.326232 5.358700 3.800649 36 H 5.939816 4.879372 2.758617 2.181506 2.210483 37 H 9.279994 9.329179 7.023209 5.722601 5.843348 38 H 11.212612 10.992050 8.604563 7.386511 7.348306 39 H 13.428724 13.007902 10.624308 9.478385 9.295625 40 H 12.381705 11.370650 9.270421 8.414740 7.923630 41 H 9.910429 8.972960 6.840139 5.934850 5.484544 42 H 4.145069 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635677 3.734951 4.063664 3.638047 2.650376 22 C 3.088537 4.138912 4.660744 4.591246 3.875164 23 C 4.716132 5.576576 6.321874 6.624568 6.135220 24 C 4.820729 5.567685 6.005769 6.185750 5.770137 25 C 6.076208 6.648030 6.898135 7.102415 6.836071 26 C 7.139635 7.692918 8.056914 8.377275 8.136105 27 C 8.347984 8.798264 9.029024 9.349024 9.199449 28 C 8.633287 8.990288 8.995442 9.219089 9.149645 29 C 7.788566 8.125461 7.983845 8.086961 8.024925 30 C 6.478497 6.915729 6.870077 6.947096 6.785841 31 C 9.999299 10.284437 10.206274 10.434089 10.433156 32 H 5.544819 6.156206 6.826757 6.427184 5.617201 33 H 5.554153 6.156236 6.029366 4.912747 3.902696 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390943 4.382290 3.706260 2.727272 37 H 5.538497 6.342302 7.177155 7.585978 7.140528 38 H 7.183840 7.806532 8.354347 8.744155 8.444155 39 H 9.205639 9.653423 9.956276 10.337822 10.192223 40 H 8.290958 8.543905 8.222274 8.238373 8.248185 41 H 5.939536 6.357831 6.163026 6.097821 5.930485 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100915 4.723393 3.020294 2.507316 1.401423 27 C 7.285682 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207724 4.267537 2.792419 29 C 6.488257 5.517875 4.955799 3.765195 2.422334 30 C 5.126352 4.131489 3.774832 2.485975 1.400777 31 C 8.831510 7.726766 6.621533 5.705482 4.230375 32 H 6.297336 7.325363 9.051904 9.463124 10.891668 33 H 5.004944 6.456875 8.791503 8.601570 9.775761 34 H 2.958421 3.054225 4.257366 4.664331 6.007886 35 H 4.882090 5.286716 6.702714 6.299723 7.006797 36 H 1.085501 2.132712 4.487613 3.914822 4.949142 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298316 4.843651 2.718544 2.735318 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949333 6.155247 5.899434 4.635147 3.406689 41 H 4.468841 3.733018 4.043201 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201776 7.348570 43 H 3.087649 4.117417 6.093169 6.141813 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915071 13.234427 13.614932 12.740927 11.365924 33 H 11.059553 12.181585 12.161580 11.015692 9.766444 34 H 6.925263 8.205041 8.662657 7.960896 6.634039 35 H 8.108838 8.964840 8.854993 7.867106 6.880773 36 H 6.273114 7.337232 7.316507 6.226982 4.935290 37 H 2.908849 4.244463 5.283936 5.315336 4.317330 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615708 9.730545 9.748899 8.657784 7.388438 43 H 8.523866 9.739741 9.983875 9.070059 7.753026 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058761 5.528104 6.131058 0.000000 35 H 9.979520 7.856264 7.020231 4.186050 0.000000 36 H 8.635681 6.862986 4.858765 3.969439 5.130720 37 H 6.626193 9.746402 9.768495 4.951867 7.500191 38 H 4.586269 11.770380 11.275337 6.808555 8.466386 39 H 2.674212 14.048097 13.162834 8.982037 9.872179 40 H 2.674194 13.215015 11.195963 8.583399 8.043743 41 H 4.599857 10.737627 8.880356 6.245654 6.217264 42 H 11.057522 5.194269 2.568165 4.799992 6.248266 43 H 11.346359 4.809671 3.514613 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626497 2.240990 0.000000 39 H 8.338394 4.694444 2.459315 0.000000 40 H 6.546131 6.338413 4.959185 4.301993 0.000000 41 H 4.126978 4.792736 4.296607 4.958212 2.482294 42 H 2.485798 7.482426 8.850121 10.701346 8.920662 43 H 3.242063 6.968854 8.560494 10.613165 9.504454 41 42 43 41 H 0.000000 42 H 6.565470 0.000000 43 H 7.117888 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051517258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1767 1239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2273 1516. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000158 -0.000001050 2 9 0.000000214 0.000001439 -0.000000072 3 9 0.000000250 0.000001280 0.000001036 4 8 0.000000070 0.000000834 -0.000000709 5 1 0.000000131 0.000001270 -0.000000953 6 7 0.000000403 0.000002486 0.000000189 7 7 0.000000293 0.000001904 -0.000000598 8 7 0.000000238 0.000001585 -0.000000058 9 7 -0.000000117 -0.000000715 0.000000009 10 7 -0.000000524 -0.000003695 0.000000632 11 6 0.000000355 0.000002467 -0.000000388 12 6 0.000000326 0.000002020 0.000000353 13 6 0.000000153 0.000000947 -0.000000003 14 6 0.000000090 0.000000861 -0.000000207 15 6 0.000000069 0.000000801 0.000000215 16 6 0.000000153 0.000001061 -0.000000137 17 6 0.000000233 0.000001214 0.000000210 18 6 0.000000204 0.000001216 0.000000810 19 6 0.000000369 0.000001176 0.000001130 20 6 0.000000235 0.000001186 0.000000766 21 6 0.000000029 0.000000237 0.000000096 22 6 -0.000000085 -0.000000215 -0.000000288 23 6 -0.000000190 -0.000000771 -0.000000973 24 6 -0.000000216 -0.000001044 -0.000000399 25 6 -0.000000273 -0.000001614 -0.000000223 26 6 -0.000000340 -0.000002013 -0.000000643 27 6 -0.000000443 -0.000002522 -0.000000390 28 6 -0.000000391 -0.000002703 0.000000236 29 6 -0.000000299 -0.000002309 0.000000625 30 6 -0.000000237 -0.000001817 0.000000403 31 6 -0.000000462 -0.000003212 0.000000485 32 1 0.000000370 0.000002815 -0.000000717 33 1 0.000000338 0.000001862 0.000000795 34 1 0.000000118 0.000001011 -0.000000586 35 1 0.000000227 0.000001138 0.000001103 36 1 0.000000069 0.000000058 0.000000446 37 1 -0.000000249 -0.000001035 -0.000001370 38 1 -0.000000351 -0.000001931 -0.000001068 39 1 -0.000000484 -0.000002869 -0.000000667 40 1 -0.000000294 -0.000002405 0.000001099 41 1 -0.000000160 -0.000001447 0.000000693 42 1 0.000000155 0.000000853 0.000000462 43 1 0.000000108 0.000000757 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001080 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 0.000000024 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 68 90 93 106 DE= 5.91D-12 DEPred=-1.56D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00013 0.00095 0.00178 0.00279 0.00646 Eigenvalues --- 0.01117 0.01358 0.01536 0.01591 0.01637 Eigenvalues --- 0.01783 0.01833 0.01889 0.01984 0.02033 Eigenvalues --- 0.02079 0.02097 0.02148 0.02171 0.02175 Eigenvalues --- 0.02188 0.02206 0.02218 0.02253 0.02407 Eigenvalues --- 0.02477 0.02505 0.02540 0.02690 0.02772 Eigenvalues --- 0.03168 0.03517 0.04083 0.05238 0.05681 Eigenvalues --- 0.05896 0.05985 0.06514 0.06727 0.07405 Eigenvalues --- 0.07806 0.08174 0.09175 0.10326 0.12608 Eigenvalues --- 0.13086 0.14301 0.15305 0.15822 0.15864 Eigenvalues --- 0.15950 0.15986 0.16004 0.16061 0.16117 Eigenvalues --- 0.16398 0.16915 0.17693 0.19739 0.20946 Eigenvalues --- 0.21994 0.22121 0.22783 0.22832 0.23692 Eigenvalues --- 0.23936 0.24325 0.24638 0.24772 0.24920 Eigenvalues --- 0.25475 0.25926 0.26970 0.27686 0.28889 Eigenvalues --- 0.29723 0.30357 0.31247 0.31750 0.32352 Eigenvalues --- 0.33193 0.33615 0.34216 0.34506 0.35006 Eigenvalues --- 0.35036 0.35254 0.35323 0.35415 0.35437 Eigenvalues --- 0.35536 0.35577 0.35674 0.35730 0.35990 Eigenvalues --- 0.36174 0.36953 0.38504 0.39404 0.41600 Eigenvalues --- 0.42551 0.43352 0.45519 0.45935 0.46669 Eigenvalues --- 0.46913 0.47478 0.48011 0.49175 0.49812 Eigenvalues --- 0.50282 0.51803 0.52150 0.52276 0.53450 Eigenvalues --- 0.54682 0.55518 0.57022 0.59277 0.60953 Eigenvalues --- 0.64579 0.69026 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.28529184D-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: 0.85539 0.14461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 0.00000 -0.00000 1.22942 D58 -2.04937 -0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 -0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00000 -0.00000 2.65605 D73 2.74673 0.00000 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0.00483 0.00000 -0.00000 0.00000 0.00000 0.00483 D92 -3.13113 0.00000 -0.00000 0.00000 0.00000 -3.13113 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.426300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646981 5.300920 7.296899 2 9 0 -1.111850 7.920829 3.842894 3 9 0 3.888512 9.620328 3.883629 4 8 0 3.115321 5.624538 4.903763 5 1 0 3.257252 5.387641 3.965625 6 7 0 5.256026 7.457461 0.950119 7 7 0 4.349325 6.053454 2.457859 8 7 0 4.951164 7.088713 3.082000 9 7 0 2.054267 7.542680 8.479326 10 7 0 -0.391011 9.413511 15.446504 11 6 0 4.555398 6.320529 1.180824 12 6 0 5.483268 7.914984 2.169697 13 6 0 4.939548 7.173758 4.534408 14 6 0 3.539849 6.927048 5.063276 15 6 0 2.419474 8.005363 4.927429 16 6 0 1.063620 7.509101 4.595371 17 6 0 0.117113 8.359781 4.155092 18 6 0 0.345481 9.791124 4.256638 19 6 0 1.633080 10.179848 4.202753 20 6 0 2.658666 9.344415 4.365309 21 6 0 3.075547 7.577845 6.296613 22 6 0 2.296299 6.917809 7.364837 23 6 0 1.009180 5.522539 8.872344 24 6 0 1.323812 6.765001 9.351217 25 6 0 0.953312 7.318351 10.667588 26 6 0 0.295758 6.536101 11.626595 27 6 0 -0.053212 7.070081 12.856659 28 6 0 0.257727 8.404746 13.144181 29 6 0 0.917631 9.195904 12.197693 30 6 0 1.260933 8.651196 10.969360 31 6 0 -0.101656 8.963473 14.419479 32 1 0 4.187271 5.673323 0.398028 33 1 0 6.011073 8.818792 2.437567 34 1 0 0.834598 6.458293 4.722759 35 1 0 -0.486034 10.427035 4.555335 36 1 0 3.702736 8.371907 6.689564 37 1 0 0.445261 4.733782 9.348283 38 1 0 0.056358 5.499081 11.418333 39 1 0 -0.561595 6.461249 13.595624 40 1 0 1.156150 10.228373 12.427177 41 1 0 1.771478 9.254503 10.228374 42 1 0 5.326018 8.148727 4.820250 43 1 0 5.584874 6.391861 4.943725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138601 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701064 5.051846 4.280287 0.977940 0.000000 6 N 7.612982 7.009472 3.892758 4.855258 4.168037 7 N 5.593324 5.935473 3.868819 2.772937 1.977193 8 N 5.646166 6.166969 2.860229 2.972027 2.558081 9 N 2.567003 5.627060 5.366704 4.194015 5.144401 10 N 9.353228 11.721411 12.331146 11.738827 12.701497 11 C 6.848712 6.462605 4.317240 4.051975 3.211010 12 C 6.916547 6.804057 2.896378 4.281172 3.816802 13 C 4.688270 6.136426 2.741148 2.421634 2.518700 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419856 2.480543 2.911942 16 C 3.537602 2.338463 3.597759 2.802884 3.115958 17 C 4.644144 1.341826 3.985740 4.126901 4.327815 18 C 5.576649 2.406866 3.566704 5.044920 5.287132 19 C 5.777358 3.573137 2.345608 4.841415 5.065512 20 C 5.095839 4.064026 1.349320 3.786285 4.021706 21 C 2.868058 4.865456 3.264221 2.399379 3.203672 22 C 1.743720 5.002560 4.685890 2.898316 3.849609 23 C 1.714040 5.962041 7.068926 4.493981 5.398881 24 C 2.543265 6.132701 6.680202 4.928490 5.885568 25 C 3.989079 7.155720 7.741873 6.384744 7.345208 26 C 4.700823 8.030245 9.076004 7.346927 8.293362 27 C 6.077131 9.115506 10.127004 8.682036 9.635364 28 C 6.764205 9.414025 10.020881 9.154227 10.116617 29 C 6.302431 8.691794 8.839114 8.413436 9.367157 30 C 4.986016 7.546526 7.619119 7.027864 7.980500 31 C 8.197755 10.675756 11.285258 10.585192 11.547809 32 H 7.361126 6.708134 5.274232 4.631750 3.697879 33 H 7.418479 7.315553 2.690506 4.966967 4.657391 34 H 2.936950 2.588789 4.475376 2.435079 2.754777 35 H 6.192170 2.679606 4.498736 6.012914 6.305192 36 H 3.745123 5.611349 3.076742 3.328991 4.064990 37 H 2.444167 6.549135 8.099182 5.260839 6.108013 38 H 4.422168 8.038461 9.404352 7.198098 8.111781 39 H 6.774815 9.876685 11.140291 9.474611 10.415042 40 H 7.130250 9.173795 8.990425 9.035232 9.972220 41 H 4.923400 7.132085 6.698616 6.582860 7.508806 42 H 5.270589 6.515620 2.260374 3.356439 3.554402 43 H 4.715355 6.956700 3.797953 2.586324 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613861 6.142412 0.000000 10 N 15.679934 14.229043 13.668374 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412434 12 C 1.322247 2.198672 1.340954 7.190833 14.595422 13 C 3.609401 2.432180 1.454941 4.901361 12.349299 14 C 4.488280 2.864719 2.437908 3.775627 11.377416 15 C 4.915813 3.692296 3.264246 3.600476 10.978736 16 C 5.555789 4.181354 4.192852 4.008444 11.112597 17 C 6.123272 5.109928 5.112259 4.808245 11.351850 18 C 6.363372 5.765114 5.467642 5.080014 11.220433 19 C 5.578239 5.239252 4.671282 5.041937 11.450159 20 C 4.687259 4.162585 3.462747 4.531742 11.493397 21 C 5.775290 4.322304 3.753788 2.410081 9.955260 22 C 7.085183 5.388920 5.041846 1.300434 8.874880 23 C 9.194633 7.251487 7.177759 2.308169 7.766581 24 C 9.301627 7.561641 7.250210 1.377876 6.863507 25 C 10.628354 8.973991 8.577686 2.459861 5.388407 26 C 11.808484 10.036437 9.746192 3.743107 4.831444 27 C 13.042383 11.338029 10.981260 4.881174 3.508998 28 C 13.212702 11.681919 11.180687 5.072630 2.595989 29 C 12.179975 10.794252 10.188498 4.225085 3.509226 30 C 10.852233 9.419771 8.847010 2.838741 4.832687 31 C 14.573829 13.090447 12.553252 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168064 33 H 2.153095 3.226285 2.128820 7.334006 14.511127 34 H 5.897472 4.200830 4.476118 4.095765 11.190806 35 H 7.401838 6.848964 6.548147 5.492753 10.938638 36 H 6.015825 4.868330 4.027366 2.570664 9.722535 37 H 10.054404 8.028773 8.069396 3.351700 7.732238 38 H 11.851384 9.951231 9.796964 4.099475 5.634630 39 H 13.955141 12.179214 11.887830 5.847113 3.488654 40 H 12.498392 11.270032 10.563708 4.858507 3.489132 41 H 10.072609 8.790502 8.116139 2.463630 5.650709 42 H 3.932005 3.305298 2.070183 4.945754 12.132657 43 H 4.146389 2.796540 2.086435 5.127382 12.455919 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622940 1.516485 0.000000 15 C 4.630106 4.123116 2.682686 1.560916 0.000000 16 C 5.026365 5.057857 3.890885 2.586393 1.481512 17 C 5.718671 5.738925 4.980604 3.820032 2.454177 18 C 6.263311 5.854236 5.294640 4.365499 2.817863 19 C 5.706692 4.907837 4.480993 3.867425 2.423211 20 C 4.783558 3.852578 3.153216 2.665953 1.471819 21 C 5.471937 4.789804 2.596758 1.469774 1.577298 22 C 6.610771 6.175809 3.881187 2.616045 2.671873 23 C 8.507170 8.406351 6.082106 4.783925 4.869877 24 C 8.797502 8.378411 6.036745 4.829443 4.723228 25 C 10.196537 9.648349 7.316207 6.184789 5.964147 26 C 11.282957 10.874028 8.501206 7.331720 7.179674 27 C 12.574825 12.065555 9.705579 8.582970 8.358326 28 C 12.881609 12.164927 9.877397 8.846296 8.505743 29 C 11.952930 11.092633 8.887679 7.932443 7.518621 30 C 10.587773 9.787961 7.558018 6.561096 6.185810 31 C 14.280592 13.503625 11.239727 10.244322 9.867781 32 H 1.080353 3.137429 4.463952 4.873963 5.392494 33 H 3.152730 1.080371 2.872463 4.071854 4.445297 34 H 5.138933 5.500019 4.171089 2.766598 2.224218 35 H 7.325760 6.901756 6.326231 5.358699 3.800648 36 H 5.939815 4.879372 2.758617 2.181506 2.210483 37 H 9.279999 9.329183 7.023211 5.722602 5.843348 38 H 11.212615 10.992052 8.604564 7.386512 7.348306 39 H 13.428726 13.007903 10.624307 9.478385 9.295627 40 H 12.381704 11.370648 9.270415 8.414738 7.923635 41 H 9.910428 8.972958 6.840134 5.934849 5.484549 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901838 3.166301 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063663 3.638046 2.650376 22 C 3.088538 4.138912 4.660744 4.591245 3.875164 23 C 4.716132 5.576575 6.321872 6.624565 6.135219 24 C 4.820733 5.567689 6.005771 6.185751 5.770138 25 C 6.076214 6.648038 6.898141 7.102418 6.836072 26 C 7.139640 7.692923 8.056917 8.377276 8.136106 27 C 8.347990 8.798272 9.029030 9.349028 9.199451 28 C 8.633296 8.990301 8.995453 9.219095 9.149649 29 C 7.788577 8.125476 7.983859 8.086970 8.024930 30 C 6.478507 6.915742 6.870089 6.947103 6.785845 31 C 9.999309 10.284452 10.206287 10.434097 10.433160 32 H 5.544814 6.156199 6.826749 6.427176 5.617195 33 H 5.554160 6.156245 6.029377 4.912757 3.902705 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727272 37 H 5.538496 6.342300 7.177152 7.585975 7.140527 38 H 7.183841 7.806533 8.354346 8.744154 8.444154 39 H 9.205644 9.653430 9.956281 10.337824 10.192225 40 H 8.290971 8.543923 8.222292 8.238384 8.248191 41 H 5.939547 6.357846 6.163040 6.097830 5.930491 42 H 4.315985 5.255442 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100915 4.723393 3.020294 2.507316 1.401423 27 C 7.285682 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488256 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726765 6.621533 5.705482 4.230375 32 H 6.297336 7.325364 9.051908 9.463127 10.891670 33 H 5.004948 6.456879 8.791506 8.601572 9.775762 34 H 2.958422 3.054227 4.257367 4.664336 6.007894 35 H 4.882089 5.286714 6.702710 6.299724 7.006802 36 H 1.085501 2.132712 4.487613 3.914821 4.949140 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298316 4.843651 2.718544 2.735317 2.162842 39 H 8.231109 6.870132 5.065362 4.654247 3.406312 40 H 6.949331 6.155246 5.899434 4.635147 3.406689 41 H 4.468840 3.733017 4.043201 2.677205 2.147321 42 H 2.751395 4.143583 6.476992 6.201775 7.348567 43 H 3.087650 4.117418 6.093171 6.141813 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915073 13.234429 13.614933 12.740927 11.365925 33 H 11.059554 12.181585 12.161579 11.015690 9.766443 34 H 6.925269 8.205049 8.662667 7.960908 6.634049 35 H 8.108840 8.964845 8.855005 7.867121 6.880785 36 H 6.273113 7.337230 7.316504 6.226979 4.935287 37 H 2.908850 4.244463 5.283936 5.315337 4.317331 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615706 9.730542 9.748894 8.657778 7.388433 43 H 8.523866 9.739738 9.983870 9.070053 7.753021 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058772 5.528101 6.131064 0.000000 35 H 9.979534 7.856257 7.020242 4.186049 0.000000 36 H 8.635678 6.862985 4.858766 3.969440 5.130719 37 H 6.626194 9.746407 9.768499 4.951868 7.500186 38 H 4.586269 11.770384 11.275339 6.808558 8.466384 39 H 2.674212 14.048100 13.162835 8.982044 9.872183 40 H 2.674194 13.215015 11.195960 8.583412 8.043763 41 H 4.599858 10.737627 8.880355 6.245665 6.217280 42 H 11.057516 5.194268 2.568165 4.799992 6.248265 43 H 11.346353 4.809673 3.514608 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626497 2.240990 0.000000 39 H 8.338393 4.694445 2.459315 0.000000 40 H 6.546126 6.338413 4.959185 4.301993 0.000000 41 H 4.126974 4.792737 4.296607 4.958212 2.482294 42 H 2.485797 7.482427 8.850121 10.701344 8.920654 43 H 3.242064 6.968857 8.560496 10.613164 9.504445 41 42 43 41 H 0.000000 42 H 6.565463 0.000000 43 H 7.117880 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050014359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000000 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2456. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2456. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000116 -0.000001017 2 9 0.000000201 0.000001460 -0.000000070 3 9 0.000000339 0.000001337 0.000000960 4 8 0.000000079 0.000000901 -0.000000934 5 1 0.000000141 0.000001233 -0.000000845 6 7 0.000000320 0.000002619 0.000000196 7 7 0.000000287 0.000001774 -0.000000512 8 7 0.000000278 0.000001657 0.000000012 9 7 -0.000000079 -0.000000678 -0.000000179 10 7 -0.000000545 -0.000003666 0.000000606 11 6 0.000000331 0.000002419 -0.000000376 12 6 0.000000337 0.000002017 0.000000297 13 6 0.000000140 0.000000981 0.000000017 14 6 0.000000071 0.000000770 -0.000000138 15 6 0.000000117 0.000000737 0.000000166 16 6 0.000000141 0.000001098 -0.000000115 17 6 0.000000299 0.000001317 0.000000232 18 6 0.000000200 0.000001126 0.000000941 19 6 0.000000071 0.000001474 0.000001028 20 6 0.000000273 0.000000890 0.000000905 21 6 0.000000069 0.000000235 0.000000023 22 6 -0.000000030 -0.000000177 -0.000000244 23 6 -0.000000170 -0.000000938 -0.000001041 24 6 -0.000000169 -0.000001039 -0.000000431 25 6 -0.000000236 -0.000001626 -0.000000167 26 6 -0.000000361 -0.000002059 -0.000000499 27 6 -0.000000367 -0.000002522 -0.000000346 28 6 -0.000000409 -0.000002662 0.000000225 29 6 -0.000000371 -0.000002316 0.000000660 30 6 -0.000000241 -0.000001672 0.000000423 31 6 -0.000000449 -0.000003305 0.000000414 32 1 0.000000395 0.000002797 -0.000000700 33 1 0.000000316 0.000001861 0.000000818 34 1 0.000000123 0.000001056 -0.000000589 35 1 0.000000294 0.000001089 0.000001021 36 1 0.000000008 0.000000055 0.000000453 37 1 -0.000000255 -0.000001019 -0.000001356 38 1 -0.000000368 -0.000001935 -0.000001058 39 1 -0.000000476 -0.000002870 -0.000000700 40 1 -0.000000314 -0.000002400 0.000001072 41 1 -0.000000195 -0.000001459 0.000000698 42 1 0.000000173 0.000000805 0.000000459 43 1 0.000000093 0.000000751 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000056 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 68 90 93 107 DE= -1.55D-11 DEPred=-1.43D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00007 0.00174 0.00204 0.00285 0.00695 Eigenvalues --- 0.01058 0.01145 0.01536 0.01591 0.01647 Eigenvalues --- 0.01794 0.01834 0.01906 0.01994 0.02034 Eigenvalues --- 0.02086 0.02100 0.02149 0.02163 0.02184 Eigenvalues --- 0.02194 0.02206 0.02219 0.02253 0.02390 Eigenvalues --- 0.02473 0.02506 0.02540 0.02669 0.02813 Eigenvalues --- 0.03137 0.03492 0.04070 0.05154 0.05692 Eigenvalues --- 0.05839 0.05961 0.06613 0.06708 0.07385 Eigenvalues --- 0.07835 0.08132 0.09131 0.09887 0.12433 Eigenvalues --- 0.13080 0.13992 0.15342 0.15793 0.15864 Eigenvalues --- 0.15958 0.15993 0.16004 0.16047 0.16135 Eigenvalues --- 0.16390 0.16953 0.17699 0.19621 0.20943 Eigenvalues --- 0.21974 0.22244 0.22651 0.22802 0.23616 Eigenvalues --- 0.23932 0.24313 0.24647 0.24786 0.24922 Eigenvalues --- 0.25601 0.25904 0.27047 0.27667 0.28956 Eigenvalues --- 0.29656 0.30277 0.30586 0.31877 0.32366 Eigenvalues --- 0.33144 0.33305 0.33796 0.34423 0.34976 Eigenvalues --- 0.35011 0.35258 0.35341 0.35412 0.35437 Eigenvalues --- 0.35490 0.35544 0.35679 0.35738 0.35973 Eigenvalues --- 0.36184 0.36420 0.38693 0.39456 0.41497 Eigenvalues --- 0.42552 0.43204 0.45460 0.45944 0.46549 Eigenvalues --- 0.46988 0.47561 0.48017 0.49242 0.49892 Eigenvalues --- 0.50092 0.51775 0.52126 0.52329 0.53345 Eigenvalues --- 0.54566 0.55474 0.56905 0.59120 0.60922 Eigenvalues --- 0.64582 0.67599 1.29666 Eigenvalue 1 is 6.82D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50336 0.49874 0.48272 0.47809 0.06187 D83 D90 D76 D4 D99 1 0.06097 0.05727 -0.04991 -0.04961 -0.04833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.40028837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27993 0.72007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 0.00000 -0.00000 0.52014 D57 1.22942 0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00000 0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 0.00000 0.00000 2.65605 D73 2.74673 0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25210 0.00000 0.00000 -0.00000 0.00000 -0.25209 D75 -0.11271 0.00000 0.00000 0.00001 0.00001 -0.11270 D76 3.01564 0.00000 0.00000 0.00001 0.00001 3.01565 D77 1.20685 0.00000 0.00000 0.00001 0.00001 1.20686 D78 -1.94798 0.00000 0.00000 0.00001 0.00001 -1.94797 D79 -2.73001 0.00000 0.00000 0.00001 0.00001 -2.73000 D80 0.39834 0.00000 0.00000 0.00001 0.00001 0.39835 D81 0.00815 -0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D84 0.00316 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D85 -3.06018 0.00000 0.00000 -0.00000 0.00000 -3.06018 D86 0.08273 0.00000 0.00000 -0.00000 0.00000 0.08273 D87 0.08760 0.00000 0.00000 -0.00000 0.00000 0.08761 D88 -3.05267 0.00000 0.00000 -0.00000 0.00000 -3.05267 D89 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D90 0.01178 0.00000 0.00000 0.00000 0.00000 0.01178 D91 0.00483 0.00000 -0.00000 0.00000 0.00000 0.00483 D92 -3.13113 -0.00000 -0.00000 -0.00000 -0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 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=-1.496252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647001 5.300913 7.296903 2 9 0 -1.111849 7.920845 3.842918 3 9 0 3.888518 9.620329 3.883633 4 8 0 3.115321 5.624538 4.903759 5 1 0 3.257254 5.387640 3.965622 6 7 0 5.256003 7.457460 0.950110 7 7 0 4.349327 6.053444 2.457856 8 7 0 4.951161 7.088708 3.081994 9 7 0 2.054275 7.542677 8.479327 10 7 0 -0.391041 9.413519 15.446488 11 6 0 4.555388 6.320521 1.180820 12 6 0 5.483250 7.914985 2.169686 13 6 0 4.939551 7.173753 4.534401 14 6 0 3.539853 6.927046 5.063274 15 6 0 2.419481 8.005365 4.927434 16 6 0 1.063624 7.509108 4.595382 17 6 0 0.117117 8.359793 4.155111 18 6 0 0.345490 9.791134 4.256659 19 6 0 1.633090 10.179855 4.202769 20 6 0 2.658674 9.344418 4.365318 21 6 0 3.075558 7.577841 6.296614 22 6 0 2.296311 6.917805 7.364839 23 6 0 1.009197 5.522531 8.872348 24 6 0 1.323822 6.764997 9.351218 25 6 0 0.953315 7.318348 10.667586 26 6 0 0.295763 6.536097 11.626594 27 6 0 -0.053215 7.070081 12.856654 28 6 0 0.257714 8.404748 13.144172 29 6 0 0.917616 9.195907 12.197684 30 6 0 1.260926 8.651197 10.969354 31 6 0 -0.101679 8.963479 14.419467 32 1 0 4.187263 5.673312 0.398026 33 1 0 6.011048 8.818798 2.437553 34 1 0 0.834599 6.458301 4.722769 35 1 0 -0.486022 10.427047 4.555361 36 1 0 3.702750 8.371901 6.689566 37 1 0 0.445281 4.733774 9.348287 38 1 0 0.056370 5.499076 11.418335 39 1 0 -0.561598 6.461248 13.595620 40 1 0 1.156126 10.228379 12.427164 41 1 0 1.771469 9.254504 10.228368 42 1 0 5.326024 8.148721 4.820243 43 1 0 5.584876 6.391854 4.943715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138610 0.000000 3 F 5.944088 5.281437 0.000000 4 O 2.826277 4.926193 4.195812 0.000000 5 H 3.701064 5.051856 4.280289 0.977940 0.000000 6 N 7.612975 7.009465 3.892759 4.855251 4.168029 7 N 5.593322 5.935489 3.868831 2.772936 1.977189 8 N 5.646163 6.166972 2.860234 2.972025 2.558076 9 N 2.567003 5.627045 5.366702 4.194015 5.144402 10 N 9.353228 11.721368 12.331140 11.738828 12.701498 11 C 6.848708 6.462614 4.317250 4.051970 3.211004 12 C 6.916541 6.804048 2.896373 4.281167 3.816794 13 C 4.688267 6.136427 2.741150 2.421634 2.518697 14 C 3.349075 4.910727 2.960894 1.379202 1.911668 15 C 3.677659 3.695079 2.419855 2.480542 2.911947 16 C 3.537609 2.338463 3.597759 2.802884 3.115965 17 C 4.644152 1.341826 3.985740 4.126901 4.327824 18 C 5.576657 2.406865 3.566704 5.044921 5.287139 19 C 5.777364 3.573137 2.345607 4.841415 5.065518 20 C 5.095843 4.064026 1.349320 3.786285 4.021710 21 C 2.868058 4.865455 3.264221 2.399379 3.203673 22 C 1.743720 5.002557 4.685890 2.898316 3.849610 23 C 1.714040 5.962039 7.068926 4.493980 5.398881 24 C 2.543265 6.132687 6.680201 4.928490 5.885569 25 C 3.989079 7.155697 7.741871 6.384745 7.345209 26 C 4.700823 8.030225 9.076002 7.346928 8.293363 27 C 6.077131 9.115479 10.127001 8.682037 9.635366 28 C 6.764205 9.413989 10.020877 9.154229 10.116619 29 C 6.302431 8.691756 8.839109 8.413437 9.367158 30 C 4.986016 7.546494 7.619114 7.027865 7.980501 31 C 8.197755 10.675716 11.285253 10.585193 11.547811 32 H 7.361123 6.708150 5.274244 4.631746 3.697873 33 H 7.418471 7.315534 2.690489 4.966961 4.657384 34 H 2.936957 2.588790 4.475376 2.435079 2.754786 35 H 6.192180 2.679605 4.498735 6.012915 6.305199 36 H 3.745121 5.611348 3.076742 3.328991 4.064991 37 H 2.444167 6.549135 8.099183 5.260838 6.108013 38 H 4.422169 8.038448 9.404352 7.198099 8.111783 39 H 6.774815 9.876660 11.140288 9.474612 10.415043 40 H 7.130250 9.173751 8.990418 9.035233 9.972222 41 H 4.923399 7.132050 6.698611 6.582860 7.508807 42 H 5.270586 6.515620 2.260374 3.356440 3.554400 43 H 4.715348 6.956701 3.797954 2.586324 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613863 6.142413 0.000000 10 N 15.679931 14.229046 13.668379 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412433 12 C 1.322247 2.198672 1.340954 7.190830 14.595422 13 C 3.609401 2.432179 1.454941 4.901363 12.349308 14 C 4.488276 2.864722 2.437908 3.775627 11.377417 15 C 4.915808 3.692306 3.264248 3.600472 10.978726 16 C 5.555782 4.181366 4.192854 4.008434 11.112575 17 C 6.123266 5.109944 5.112261 4.808232 11.351817 18 C 6.363367 5.765131 5.467645 5.080003 11.220398 19 C 5.578236 5.239268 4.671286 5.041929 11.450135 20 C 4.687256 4.162599 3.462751 4.531737 11.493383 21 C 5.775287 4.322307 3.753788 2.410081 9.955260 22 C 7.085179 5.388922 5.041845 1.300434 8.874880 23 C 9.194627 7.251485 7.177756 2.308169 7.766581 24 C 9.301622 7.561642 7.250210 1.377876 6.863508 25 C 10.628350 8.973993 8.577687 2.459861 5.388407 26 C 11.808480 10.036438 9.746194 3.743108 4.831444 27 C 13.042379 11.338031 10.981262 4.881174 3.508998 28 C 13.212699 11.681921 11.180690 5.072631 2.595989 29 C 12.179972 10.794256 10.188502 4.225085 3.509226 30 C 10.852230 9.419774 8.847014 2.838742 4.832686 31 C 14.573827 13.090451 12.553257 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168062 33 H 2.153095 3.226285 2.128820 7.334001 14.511128 34 H 5.897465 4.200840 4.476118 4.095755 11.190785 35 H 7.401833 6.848981 6.548151 5.492741 10.938597 36 H 6.015825 4.868334 4.027367 2.570667 9.722540 37 H 10.054397 8.028770 8.069393 3.351700 7.732238 38 H 11.851380 9.951231 9.796964 4.099476 5.634630 39 H 13.955137 12.179215 11.887832 5.847114 3.488654 40 H 12.498390 11.270037 10.563713 4.858507 3.489131 41 H 10.072607 8.790506 8.116143 2.463631 5.650709 42 H 3.932006 3.305298 2.070184 4.945759 12.132668 43 H 4.146391 2.796534 2.086435 5.127386 12.455933 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622936 1.516485 0.000000 15 C 4.630110 4.123108 2.682687 1.560916 0.000000 16 C 5.026370 5.057848 3.890886 2.586394 1.481512 17 C 5.718679 5.738915 4.980605 3.820032 2.454176 18 C 6.263321 5.854226 5.294641 4.365500 2.817862 19 C 5.706703 4.907829 4.480994 3.867426 2.423212 20 C 4.783566 3.852571 3.153216 2.665953 1.471819 21 C 5.471938 4.789800 2.596758 1.469773 1.577298 22 C 6.610770 6.175805 3.881187 2.616044 2.671873 23 C 8.507165 8.406346 6.082105 4.783924 4.869878 24 C 8.797499 8.378408 6.036747 4.829443 4.723224 25 C 10.196535 9.648346 7.316212 6.184789 5.964141 26 C 11.282955 10.874026 8.501210 7.331721 7.179670 27 C 12.574823 12.065554 9.705584 8.582970 8.358320 28 C 12.881608 12.164926 9.877404 8.846297 8.505735 29 C 11.952930 11.092633 8.887687 7.932444 7.518612 30 C 10.587773 9.787961 7.558025 6.561097 6.185802 31 C 14.280591 13.503625 11.239735 10.244324 9.867772 32 H 1.080353 3.137430 4.463951 4.873964 5.392501 33 H 3.152731 1.080371 2.872464 4.071847 4.445283 34 H 5.138936 5.500010 4.171090 2.766598 2.224218 35 H 7.325770 6.901747 6.326232 5.358699 3.800649 36 H 5.939818 4.879371 2.758617 2.181506 2.210483 37 H 9.279994 9.329178 7.023210 5.722601 5.843349 38 H 11.212612 10.992049 8.604566 7.386512 7.348304 39 H 13.428724 13.007901 10.624312 9.478386 9.295621 40 H 12.381704 11.370648 9.270424 8.414740 7.923624 41 H 9.910428 8.972958 6.840141 5.934850 5.484539 42 H 4.145069 2.665483 1.087028 2.177605 2.912050 43 H 3.901835 3.166306 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635677 3.734951 4.063663 3.638046 2.650376 22 C 3.088536 4.138910 4.660741 4.591244 3.875163 23 C 4.716131 5.576574 6.321872 6.624566 6.135219 24 C 4.820725 5.567678 6.005762 6.185744 5.770134 25 C 6.076201 6.648020 6.898123 7.102406 6.836066 26 C 7.139629 7.692908 8.056902 8.377266 8.136101 27 C 8.347976 8.798251 9.029010 9.349014 9.199443 28 C 8.633277 8.990273 8.995424 9.219076 9.149638 29 C 7.788556 8.125445 7.983827 8.086948 8.024917 30 C 6.478489 6.915715 6.870062 6.947084 6.785834 31 C 9.999289 10.284421 10.206254 10.434074 10.433148 32 H 5.544823 6.156213 6.826766 6.427192 5.617207 33 H 5.554144 6.156226 6.029356 4.912736 3.902687 34 H 1.082994 2.110139 3.400627 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390942 4.382289 3.706258 2.727272 37 H 5.538497 6.342301 7.177154 7.585977 7.140528 38 H 7.183835 7.806524 8.354338 8.744149 8.444152 39 H 9.205631 9.653411 9.956261 10.337811 10.192217 40 H 8.290947 8.543888 8.222254 8.238357 8.248176 41 H 5.939527 6.357817 6.163010 6.097808 5.930478 42 H 4.315985 5.255442 5.274549 4.259641 2.958277 43 H 4.670259 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100915 4.723393 3.020294 2.507316 1.401423 27 C 7.285682 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488257 5.517874 4.955799 3.765195 2.422334 30 C 5.126351 4.131488 3.774832 2.485975 1.400777 31 C 8.831510 7.726766 6.621533 5.705482 4.230375 32 H 6.297338 7.325364 9.051904 9.463124 10.891668 33 H 5.004941 6.456872 8.791500 8.601567 9.775759 34 H 2.958421 3.054224 4.257365 4.664327 6.007881 35 H 4.882089 5.286713 6.702711 6.299714 7.006782 36 H 1.085501 2.132712 4.487613 3.914822 4.949143 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298316 4.843651 2.718544 2.735318 2.162842 39 H 8.231110 6.870132 5.065362 4.654247 3.406312 40 H 6.949332 6.155247 5.899434 4.635147 3.406689 41 H 4.468840 3.733017 4.043201 2.677205 2.147321 42 H 2.751395 4.143584 6.476992 6.201779 7.348574 43 H 3.087649 4.117417 6.093169 6.141816 7.421081 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915070 13.234426 13.614931 12.740926 11.365924 33 H 11.059551 12.181584 12.161578 11.015690 9.766441 34 H 6.925258 8.205034 8.662649 7.960888 6.634032 35 H 8.108823 8.964821 8.854971 7.867083 6.880754 36 H 6.273115 7.337233 7.316509 6.226983 4.935291 37 H 2.908850 4.244463 5.283936 5.315336 4.317330 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615712 9.730550 9.748904 8.657788 7.388442 43 H 8.523871 9.739747 9.983882 9.070065 7.753031 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058752 5.528107 6.131051 0.000000 35 H 9.979495 7.856274 7.020221 4.186050 0.000000 36 H 8.635683 6.862988 4.858762 3.969439 5.130718 37 H 6.626193 9.746402 9.768493 4.951867 7.500189 38 H 4.586269 11.770380 11.275336 6.808551 8.466375 39 H 2.674212 14.048096 13.162833 8.982030 9.872161 40 H 2.674195 13.215014 11.195960 8.583390 8.043718 41 H 4.599858 10.737626 8.880353 6.245646 6.217244 42 H 11.057527 5.194269 2.568165 4.799992 6.248265 43 H 11.346366 4.809669 3.514617 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626498 2.240990 0.000000 39 H 8.338396 4.694444 2.459315 0.000000 40 H 6.546132 6.338413 4.959185 4.301993 0.000000 41 H 4.126979 4.792736 4.296607 4.958212 2.482294 42 H 2.485799 7.482427 8.850125 10.701351 8.920666 43 H 3.242063 6.968854 8.560499 10.613171 9.504460 41 42 43 41 H 0.000000 42 H 6.565473 0.000000 43 H 7.117892 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053315060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000004 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2826 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3184 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000190 -0.000001097 2 9 0.000000215 0.000001425 -0.000000107 3 9 0.000000228 0.000001231 0.000001032 4 8 0.000000100 0.000000808 -0.000000727 5 1 0.000000127 0.000001300 -0.000000896 6 7 0.000000526 0.000002487 0.000000131 7 7 0.000000137 0.000001974 -0.000000515 8 7 0.000000197 0.000001621 -0.000000061 9 7 -0.000000135 -0.000000690 0.000000085 10 7 -0.000000484 -0.000003712 0.000000658 11 6 0.000000380 0.000002514 -0.000000400 12 6 0.000000330 0.000001930 0.000000347 13 6 0.000000154 0.000000943 0.000000030 14 6 0.000000116 0.000000749 -0.000000239 15 6 0.000000195 0.000000935 0.000000244 16 6 0.000000153 0.000001044 -0.000000076 17 6 0.000000144 0.000001244 0.000000198 18 6 0.000000298 0.000001298 0.000000779 19 6 0.000000319 0.000001032 0.000001099 20 6 0.000000208 0.000001271 0.000000820 21 6 0.000000022 0.000000252 0.000000017 22 6 -0.000000072 -0.000000221 -0.000000307 23 6 -0.000000237 -0.000000728 -0.000000946 24 6 -0.000000171 -0.000001071 -0.000000396 25 6 -0.000000279 -0.000001626 -0.000000218 26 6 -0.000000336 -0.000001997 -0.000000694 27 6 -0.000000457 -0.000002626 -0.000000385 28 6 -0.000000377 -0.000002744 0.000000206 29 6 -0.000000227 -0.000002232 0.000000552 30 6 -0.000000256 -0.000001833 0.000000384 31 6 -0.000000515 -0.000003161 0.000000546 32 1 0.000000385 0.000002817 -0.000000702 33 1 0.000000349 0.000001830 0.000000795 34 1 0.000000109 0.000000967 -0.000000586 35 1 0.000000213 0.000001128 0.000001097 36 1 0.000000058 0.000000052 0.000000446 37 1 -0.000000244 -0.000001028 -0.000001395 38 1 -0.000000364 -0.000001907 -0.000001064 39 1 -0.000000487 -0.000002864 -0.000000659 40 1 -0.000000278 -0.000002398 0.000001121 41 1 -0.000000170 -0.000001444 0.000000724 42 1 0.000000148 0.000000843 0.000000459 43 1 0.000000100 0.000000778 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000057 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 68 90 93 108 DE= 3.32D-11 DEPred=-1.50D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00011 0.00137 0.00183 0.00285 0.00701 Eigenvalues --- 0.01061 0.01314 0.01526 0.01590 0.01641 Eigenvalues --- 0.01795 0.01833 0.01900 0.01979 0.02035 Eigenvalues --- 0.02087 0.02101 0.02147 0.02155 0.02183 Eigenvalues --- 0.02193 0.02206 0.02221 0.02253 0.02410 Eigenvalues --- 0.02478 0.02522 0.02554 0.02680 0.02831 Eigenvalues --- 0.03138 0.03492 0.04121 0.05220 0.05743 Eigenvalues --- 0.05876 0.05970 0.06598 0.06725 0.07439 Eigenvalues --- 0.07727 0.08272 0.09136 0.10394 0.12910 Eigenvalues --- 0.13097 0.14218 0.15350 0.15806 0.15899 Eigenvalues --- 0.15946 0.16003 0.16005 0.16063 0.16130 Eigenvalues --- 0.16350 0.16894 0.17677 0.19576 0.20865 Eigenvalues --- 0.21955 0.22210 0.22756 0.22830 0.23512 Eigenvalues --- 0.23939 0.24329 0.24657 0.24727 0.24933 Eigenvalues --- 0.25523 0.25936 0.27127 0.27725 0.28846 Eigenvalues --- 0.29721 0.30266 0.31020 0.31735 0.32318 Eigenvalues --- 0.33131 0.33601 0.33956 0.34406 0.34993 Eigenvalues --- 0.35009 0.35254 0.35307 0.35420 0.35441 Eigenvalues --- 0.35489 0.35550 0.35676 0.35741 0.35986 Eigenvalues --- 0.36176 0.36501 0.38737 0.39677 0.41465 Eigenvalues --- 0.42550 0.43313 0.45431 0.45923 0.46660 Eigenvalues --- 0.47216 0.47505 0.48041 0.49198 0.49764 Eigenvalues --- 0.50435 0.51717 0.52171 0.52237 0.53462 Eigenvalues --- 0.55043 0.55812 0.57142 0.59442 0.60974 Eigenvalues --- 0.64712 0.69038 1.29737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.07261232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82061 0.17939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 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D55 -2.48426 0.00000 0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 -0.00001 -0.00001 1.22941 D58 -2.04937 -0.00000 -0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00001 -0.00001 -2.55852 D61 2.32194 -0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27034 D72 2.65605 -0.00000 -0.00000 0.00000 0.00000 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0.01178 D91 0.00483 -0.00000 -0.00000 0.00000 0.00000 0.00483 D92 -3.13113 0.00000 0.00000 0.00001 0.00001 -3.13112 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 D100 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.277684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646884 5.300960 7.296871 2 9 0 -1.111849 7.920784 3.842784 3 9 0 3.888496 9.620331 3.883626 4 8 0 3.115315 5.624542 4.903778 5 1 0 3.257250 5.387643 3.965641 6 7 0 5.256101 7.457454 0.950155 7 7 0 4.349336 6.053472 2.457880 8 7 0 4.951177 7.088723 3.082031 9 7 0 2.054238 7.542693 8.479327 10 7 0 -0.390890 9.413469 15.446571 11 6 0 4.555447 6.320536 1.180849 12 6 0 5.483320 7.914980 2.169736 13 6 0 4.939536 7.173774 4.534438 14 6 0 3.539829 6.927056 5.063284 15 6 0 2.419448 8.005362 4.927404 16 6 0 1.063606 7.509084 4.595319 17 6 0 0.117102 8.359751 4.155009 18 6 0 0.345455 9.791097 4.256545 19 6 0 1.633051 10.179833 4.202690 20 6 0 2.658641 9.344411 4.365278 21 6 0 3.075498 7.577863 6.296605 22 6 0 2.296244 6.917831 7.364826 23 6 0 1.009100 5.522574 8.872324 24 6 0 1.323771 6.765020 9.351213 25 6 0 0.953303 7.318358 10.667597 26 6 0 0.295765 6.536102 11.626609 27 6 0 -0.053173 7.070070 12.856688 28 6 0 0.257784 8.404728 13.144219 29 6 0 0.917673 9.195893 12.197726 30 6 0 1.260943 8.651197 10.969378 31 6 0 -0.101564 8.963443 14.419534 32 1 0 4.187329 5.673332 0.398047 33 1 0 6.011134 8.818780 2.437614 34 1 0 0.834590 6.458275 4.722710 35 1 0 -0.486075 10.427003 4.555214 36 1 0 3.702675 8.371934 6.689559 37 1 0 0.445165 4.733825 9.348257 38 1 0 0.056356 5.499086 11.418341 39 1 0 -0.561543 6.461233 13.595658 40 1 0 1.156206 10.228357 12.427218 41 1 0 1.771477 9.254508 10.228389 42 1 0 5.325991 8.148748 4.820283 43 1 0 5.584861 6.391884 4.943771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138560 0.000000 3 F 5.944075 5.281436 0.000000 4 O 2.826285 4.926190 4.195813 0.000000 5 H 3.701065 5.051824 4.280285 0.977941 0.000000 6 N 7.612996 7.009477 3.892767 4.855272 4.168055 7 N 5.593331 5.935432 3.868799 2.772942 1.977201 8 N 5.646178 6.166956 2.860224 2.972033 2.558091 9 N 2.567003 5.627129 5.366707 4.194012 5.144398 10 N 9.353228 11.721594 12.331166 11.738821 12.701494 11 C 6.848723 6.462580 4.317230 4.051986 3.211024 12 C 6.916563 6.804070 2.896395 4.281184 3.816817 13 C 4.688285 6.136421 2.741146 2.421634 2.518706 14 C 3.349081 4.910725 2.960893 1.379202 1.911665 15 C 3.677637 3.695079 2.419855 2.480543 2.911933 16 C 3.537570 2.338463 3.597759 2.802883 3.115939 17 C 4.644106 1.341826 3.985739 4.126900 4.327795 18 C 5.576614 2.406865 3.566703 5.044920 5.287115 19 C 5.777331 3.573138 2.345607 4.841416 5.065501 20 C 5.095820 4.064026 1.349320 3.786285 4.021698 21 C 2.868058 4.865460 3.264216 2.399378 3.203668 22 C 1.743719 5.002578 4.685886 2.898315 3.849606 23 C 1.714040 5.962056 7.068921 4.493984 5.398882 24 C 2.543265 6.132766 6.680204 4.928488 5.885567 25 C 3.989078 7.155825 7.741880 6.384741 7.345206 26 C 4.700822 8.030358 9.076011 7.346921 8.293357 27 C 6.077130 9.115644 10.127014 8.682029 9.635360 28 C 6.764204 9.414180 10.020896 9.154222 10.116615 29 C 6.302431 8.691945 8.839129 8.413433 9.367156 30 C 4.986016 7.546654 7.619130 7.027862 7.980499 31 C 8.197755 10.675928 11.285275 10.585187 11.547807 32 H 7.361134 6.708096 5.274216 4.631761 3.697891 33 H 7.418497 7.315584 2.690544 4.966980 4.657407 34 H 2.936920 2.588788 4.475377 2.435077 2.754758 35 H 6.192133 2.679605 4.498735 6.012914 6.305175 36 H 3.745128 5.611355 3.076733 3.328989 4.064988 37 H 2.444168 6.549139 8.099176 5.260843 6.108015 38 H 4.422166 8.038556 9.404355 7.198090 8.111774 39 H 6.774814 9.876825 11.140302 9.474604 10.415038 40 H 7.130250 9.173956 8.990443 9.035229 9.972220 41 H 4.923400 7.132204 6.698628 6.582859 7.508807 42 H 5.270599 6.515616 2.260371 3.356439 3.554406 43 H 4.715385 6.956696 3.797951 2.586324 2.717170 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182153 6.613855 6.142405 0.000000 10 N 15.679942 14.229034 13.668357 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412441 12 C 1.322247 2.198672 1.340954 7.190837 14.595416 13 C 3.609401 2.432182 1.454942 4.901346 12.349264 14 C 4.488289 2.864712 2.437909 3.775625 11.377410 15 C 4.915823 3.692274 3.264242 3.600499 10.978782 16 C 5.555799 4.181324 4.192845 4.008490 11.112692 17 C 6.123279 5.109889 5.112247 4.808305 11.351993 18 C 6.363376 5.765076 5.467630 5.080073 11.220583 19 C 5.578246 5.239219 4.671273 5.041976 11.450263 20 C 4.687267 4.162559 3.462740 4.531764 11.493453 21 C 5.775297 4.322296 3.753786 2.410080 9.955259 22 C 7.085193 5.388917 5.041846 1.300434 8.874880 23 C 9.194648 7.251491 7.177763 2.308169 7.766580 24 C 9.301638 7.561639 7.250207 1.377876 6.863507 25 C 10.628363 8.973987 8.577677 2.459860 5.388407 26 C 11.808492 10.036432 9.746182 3.743105 4.831444 27 C 13.042392 11.338023 10.981247 4.881172 3.508998 28 C 13.212710 11.681911 11.180672 5.072630 2.595989 29 C 12.179983 10.794245 10.188484 4.225085 3.509227 30 C 10.852242 9.419764 8.846999 2.838742 4.832687 31 C 14.573838 13.090439 12.553236 6.477042 1.158032 32 H 2.151787 2.100873 3.128988 8.564559 16.168080 33 H 2.153095 3.226284 2.128820 7.334010 14.511117 34 H 5.897482 4.200805 4.476112 4.095811 11.190896 35 H 7.401842 6.848925 6.548136 5.492822 10.938829 36 H 6.015826 4.868321 4.027362 2.570652 9.722517 37 H 10.054421 8.028780 8.069403 3.351700 7.732237 38 H 11.851391 9.951225 9.796953 4.099472 5.634631 39 H 13.955149 12.179208 11.887817 5.847112 3.488653 40 H 12.498401 11.270024 10.563694 4.858508 3.489132 41 H 10.072618 8.790495 8.116129 2.463632 5.650710 42 H 3.932005 3.305297 2.070183 4.945733 12.132612 43 H 4.146383 2.796552 2.086436 5.127359 12.455857 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481681 2.537105 0.000000 14 C 4.058651 3.622950 1.516484 0.000000 15 C 4.630098 4.123131 2.682685 1.560917 0.000000 16 C 5.026351 5.057872 3.890882 2.586393 1.481512 17 C 5.718648 5.738939 4.980599 3.820031 2.454176 18 C 6.263285 5.854250 5.294637 4.365499 2.817863 19 C 5.706671 4.907854 4.480992 3.867426 2.423212 20 C 4.783543 3.852595 3.153214 2.665953 1.471819 21 C 5.471936 4.789812 2.596758 1.469774 1.577298 22 C 6.610775 6.175817 3.881185 2.616045 2.671878 23 C 8.507180 8.406363 6.082108 4.783927 4.869878 24 C 8.797508 8.378416 6.036733 4.829442 4.723245 25 C 10.196543 9.648350 7.316187 6.184785 5.964174 26 C 11.282964 10.874027 8.501183 7.331715 7.179701 27 C 12.574832 12.065553 9.705552 8.582964 8.358359 28 C 12.881615 12.164923 9.877367 8.846291 8.505783 29 C 11.952935 11.092630 8.887650 7.932439 7.518662 30 C 10.587779 9.787961 7.557994 6.561093 6.185846 31 C 14.280598 13.503620 11.239694 10.244317 9.867824 32 H 1.080353 3.137428 4.463953 4.873963 5.392480 33 H 3.152730 1.080371 2.872462 4.071867 4.445324 34 H 5.138923 5.500032 4.171087 2.766598 2.224219 35 H 7.325732 6.901771 6.326230 5.358700 3.800650 36 H 5.939810 4.879375 2.758615 2.181505 2.210484 37 H 9.280012 9.329196 7.023216 5.722605 5.843345 38 H 11.212620 10.992050 8.604542 7.386504 7.348325 39 H 13.428734 13.007899 10.624278 9.478379 9.295659 40 H 12.381709 11.370645 9.270385 8.414736 7.923680 41 H 9.910433 8.972960 6.840112 5.934848 5.484586 42 H 4.145067 2.665482 1.087028 2.177603 2.912049 43 H 3.901842 3.166291 1.093320 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442433 2.733713 2.358428 1.332742 0.000000 21 C 2.635681 3.734955 4.063666 3.638046 2.650374 22 C 3.088551 4.138927 4.660756 4.591251 3.875166 23 C 4.716139 5.576585 6.321877 6.624566 6.135217 24 C 4.820772 5.567742 6.005821 6.185782 5.770154 25 C 6.076274 6.648122 6.898225 7.102473 6.836102 26 C 7.139700 7.693011 8.057003 8.377332 8.136136 27 C 8.348062 8.798379 9.029138 9.349099 9.199489 28 C 8.633379 8.990423 8.995580 9.219181 9.149695 29 C 7.788659 8.125598 7.983987 8.087058 8.024978 30 C 6.478580 6.915847 6.870198 6.947177 6.785886 31 C 9.999399 10.284587 10.206428 10.434193 10.433212 32 H 5.544793 6.156165 6.826712 6.427146 5.617173 33 H 5.554189 6.156278 6.029414 4.912796 3.902740 34 H 1.082994 2.110138 3.400627 3.841609 3.432885 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477792 4.390948 4.382295 3.706259 2.727270 37 H 5.538497 6.342301 7.177149 7.585970 7.140522 38 H 7.183890 7.806605 8.354415 8.744197 8.444176 39 H 9.205716 9.653537 9.956388 10.337896 10.192263 40 H 8.291059 8.544054 8.222433 8.238483 8.248245 41 H 5.939618 6.357947 6.163147 6.097904 5.930532 42 H 4.315983 5.255439 5.274548 4.259640 2.958276 43 H 4.670256 5.864386 6.283176 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216932 1.368220 0.000000 25 C 4.865864 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020293 2.507315 1.401422 27 C 7.285680 5.975239 4.404353 3.778542 2.422139 28 C 7.450708 6.306153 5.207723 4.267536 2.792419 29 C 6.488256 5.517875 4.955798 3.765195 2.422334 30 C 5.126351 4.131489 3.774831 2.485975 1.400777 31 C 8.831508 7.726766 6.621532 5.705481 4.230375 32 H 6.297333 7.325367 9.051920 9.463136 10.891681 33 H 5.004961 6.456890 8.791519 8.601578 9.775763 34 H 2.958427 3.054243 4.257381 4.664379 6.007954 35 H 4.882094 5.286730 6.702718 6.299784 7.006905 36 H 1.085501 2.132710 4.487612 3.914813 4.949127 37 H 4.931510 3.482868 1.080120 2.213078 2.945959 38 H 6.298311 4.843647 2.718542 2.735315 2.162841 39 H 8.231107 6.870131 5.065361 4.654247 3.406312 40 H 6.949332 6.155248 5.899433 4.635147 3.406689 41 H 4.468841 3.733019 4.043200 2.677205 2.147322 42 H 2.751392 4.143577 6.476989 6.201758 7.348540 43 H 3.087654 4.117418 6.093178 6.141796 7.421042 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416019 2.790842 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915085 13.234443 13.614947 12.740939 11.365935 33 H 11.059551 12.181580 12.161573 11.015686 9.766442 34 H 6.925331 8.205121 8.662748 7.960987 6.634120 35 H 8.108947 8.964980 8.855165 7.867283 6.880920 36 H 6.273099 7.337215 7.316487 6.226961 4.935271 37 H 2.908851 4.244464 5.283936 5.315336 4.317330 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615677 9.730507 9.748855 8.657740 7.388400 43 H 8.523829 9.739693 9.983819 9.070004 7.752981 31 32 33 34 35 31 C 0.000000 32 H 15.027360 0.000000 33 H 13.451855 4.168925 0.000000 34 H 10.058859 5.528084 6.131089 0.000000 35 H 9.979713 7.856216 7.020280 4.186050 0.000000 36 H 8.635660 6.862978 4.858774 3.969445 5.130728 37 H 6.626193 9.746421 9.768513 4.951874 7.500183 38 H 4.586270 11.770395 11.275336 6.808609 8.466470 39 H 2.674212 14.048115 13.162828 8.982116 9.872318 40 H 2.674194 13.215027 11.195955 8.583495 8.043942 41 H 4.599858 10.737635 8.880356 6.245733 6.217411 42 H 11.057473 5.194267 2.568165 4.799990 6.248266 43 H 11.346296 4.809680 3.514591 4.755875 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626483 2.240992 0.000000 39 H 8.338378 4.694446 2.459317 0.000000 40 H 6.546109 6.338412 4.959185 4.301993 0.000000 41 H 4.126958 4.792736 4.296606 4.958212 2.482295 42 H 2.485792 7.482427 8.850093 10.701308 8.920614 43 H 3.242067 6.968869 8.560462 10.613117 9.504393 41 42 43 41 H 0.000000 42 H 6.565432 0.000000 43 H 7.117844 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277811 0.0637780 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4033938247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000057 0.000024 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2094 371. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000183 -0.000000805 2 9 0.000000281 0.000001469 -0.000000071 3 9 0.000000198 0.000001331 0.000001045 4 8 0.000000044 0.000000650 -0.000001760 5 1 0.000000081 0.000001155 -0.000000396 6 7 0.000000252 0.000002740 0.000000122 7 7 0.000000370 0.000001756 -0.000000457 8 7 0.000000378 0.000001696 -0.000000018 9 7 0.000000003 -0.000000632 -0.000000351 10 7 -0.000000559 -0.000003581 0.000000635 11 6 0.000000060 0.000001950 -0.000000383 12 6 0.000000412 0.000002267 0.000000717 13 6 0.000000204 0.000001048 -0.000000126 14 6 0.000000101 0.000001263 -0.000000111 15 6 0.000000103 0.000000615 0.000000339 16 6 0.000000178 0.000001264 -0.000000103 17 6 0.000000105 0.000001140 0.000000136 18 6 0.000000364 0.000001573 0.000001032 19 6 0.000000133 0.000000925 0.000000970 20 6 0.000000270 0.000001156 0.000000733 21 6 0.000000276 0.000000335 0.000000025 22 6 0.000000007 -0.000000055 -0.000000242 23 6 -0.000000065 -0.000001130 -0.000001228 24 6 -0.000000241 -0.000001099 -0.000000419 25 6 -0.000000184 -0.000001559 -0.000000167 26 6 -0.000000389 -0.000002101 -0.000000365 27 6 -0.000000364 -0.000002705 -0.000000312 28 6 -0.000000377 -0.000002582 0.000000104 29 6 -0.000000341 -0.000002233 0.000000694 30 6 -0.000000223 -0.000001657 0.000000390 31 6 -0.000000470 -0.000003441 0.000000418 32 1 0.000000342 0.000002781 -0.000000700 33 1 0.000000364 0.000001868 0.000000884 34 1 0.000000113 0.000000993 -0.000000597 35 1 0.000000285 0.000001054 0.000001065 36 1 -0.000000056 0.000000030 0.000000450 37 1 -0.000000260 -0.000000915 -0.000001352 38 1 -0.000000487 -0.000001899 -0.000000991 39 1 -0.000000509 -0.000002863 -0.000000767 40 1 -0.000000294 -0.000002399 0.000001052 41 1 -0.000000237 -0.000001490 0.000000759 42 1 0.000000252 0.000000714 0.000000463 43 1 -0.000000031 0.000000750 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 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 0.000001038 RMS 0.000000149 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 32 68 84 90 91 93 109 DE= 1.31D-10 DEPred=-5.28D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00012 0.00181 0.00243 0.00297 0.00749 Eigenvalues --- 0.01181 0.01283 0.01539 0.01580 0.01771 Eigenvalues --- 0.01800 0.01859 0.01924 0.01989 0.02037 Eigenvalues --- 0.02094 0.02124 0.02148 0.02160 0.02185 Eigenvalues --- 0.02203 0.02207 0.02232 0.02265 0.02411 Eigenvalues --- 0.02473 0.02511 0.02555 0.02744 0.02799 Eigenvalues --- 0.03169 0.03634 0.04143 0.05162 0.05698 Eigenvalues --- 0.05900 0.05957 0.06605 0.06723 0.07448 Eigenvalues --- 0.07640 0.08248 0.09132 0.10174 0.12484 Eigenvalues --- 0.13057 0.13716 0.15392 0.15860 0.15876 Eigenvalues --- 0.15953 0.16004 0.16028 0.16072 0.16149 Eigenvalues --- 0.16381 0.16919 0.17712 0.19456 0.20954 Eigenvalues --- 0.21958 0.22155 0.22815 0.22852 0.23572 Eigenvalues --- 0.23927 0.24298 0.24647 0.24820 0.24964 Eigenvalues --- 0.25583 0.25943 0.27414 0.27729 0.28848 Eigenvalues --- 0.29679 0.30169 0.30420 0.32023 0.32407 Eigenvalues --- 0.33204 0.33518 0.33911 0.34389 0.35005 Eigenvalues --- 0.35013 0.35259 0.35321 0.35420 0.35434 Eigenvalues --- 0.35477 0.35576 0.35681 0.35746 0.35972 Eigenvalues --- 0.36193 0.36473 0.39078 0.39560 0.41507 Eigenvalues --- 0.42553 0.43548 0.45559 0.45939 0.46533 Eigenvalues --- 0.47110 0.47415 0.48073 0.49292 0.49568 Eigenvalues --- 0.50324 0.51677 0.52182 0.52291 0.53487 Eigenvalues --- 0.55157 0.55612 0.57020 0.59467 0.61008 Eigenvalues --- 0.64695 0.68041 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.36921904D-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: 0.94449 0.05551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.06653 D55 -2.48426 -0.00000 0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 -0.00000 -0.00000 0.52013 D57 1.22941 0.00000 0.00000 0.00000 0.00000 1.22942 D58 -2.04937 0.00000 0.00000 -0.00000 -0.00000 -2.04938 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55852 0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00001 -0.00001 2.65605 D73 2.74673 0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25209 D75 -0.11277 0.00000 0.00000 0.00007 0.00008 -0.11269 D76 3.01559 0.00000 0.00000 0.00007 0.00008 3.01566 D77 1.20680 0.00000 0.00000 0.00007 0.00007 1.20687 D78 -1.94803 0.00000 0.00000 0.00007 0.00007 -1.94796 D79 -2.73006 0.00000 0.00000 0.00006 0.00007 -2.72999 D80 0.39829 0.00000 0.00000 0.00006 0.00006 0.39836 D81 0.00815 -0.00000 -0.00000 -0.00001 -0.00001 0.00815 D82 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 -0.00000 -0.00001 -0.00001 -3.13250 D84 0.00317 -0.00000 -0.00000 -0.00001 -0.00001 0.00316 D85 -3.06016 -0.00000 -0.00000 -0.00010 -0.00010 -3.06025 D86 0.08275 0.00000 -0.00000 -0.00009 -0.00009 0.08266 D87 0.08763 0.00000 -0.00000 -0.00010 -0.00010 0.08753 D88 -3.05265 0.00000 -0.00000 -0.00009 -0.00010 -3.05275 D89 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13545 D90 0.01178 0.00000 -0.00000 -0.00001 -0.00001 0.01177 D91 0.00483 0.00000 -0.00000 -0.00001 -0.00001 0.00483 D92 -3.13112 -0.00000 -0.00000 -0.00001 -0.00001 -3.13114 D93 3.13655 -0.00000 -0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00375 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D100 -0.00532 0.00000 0.00000 0.00001 0.00001 -0.00531 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00001 0.00001 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D105 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-7.519862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647031 5.300904 7.296913 2 9 0 -1.111857 7.920809 3.842929 3 9 0 3.888498 9.620333 3.883623 4 8 0 3.115335 5.624540 4.903762 5 1 0 3.257271 5.387639 3.965626 6 7 0 5.255995 7.457470 0.950106 7 7 0 4.349344 6.053444 2.457858 8 7 0 4.951161 7.088721 3.081991 9 7 0 2.054272 7.542681 8.479324 10 7 0 -0.391032 9.413523 15.446489 11 6 0 4.555399 6.320520 1.180820 12 6 0 5.483235 7.915003 2.169680 13 6 0 4.939552 7.173770 4.534398 14 6 0 3.539857 6.927052 5.063273 15 6 0 2.419476 8.005363 4.927436 16 6 0 1.063621 7.509094 4.595390 17 6 0 0.117106 8.359768 4.155117 18 6 0 0.345469 9.791112 4.256658 19 6 0 1.633066 10.179842 4.202761 20 6 0 2.658657 9.344415 4.365314 21 6 0 3.075561 7.577845 6.296614 22 6 0 2.296319 6.917805 7.364842 23 6 0 1.009219 5.522524 8.872354 24 6 0 1.323826 6.764997 9.351218 25 6 0 0.953313 7.318351 10.667584 26 6 0 0.295692 6.536123 11.626563 27 6 0 -0.053283 7.070107 12.856624 28 6 0 0.257716 8.404752 13.144171 29 6 0 0.917683 9.195889 12.197710 30 6 0 1.260991 8.651178 10.969379 31 6 0 -0.101674 8.963482 14.419467 32 1 0 4.187283 5.673302 0.398029 33 1 0 6.011019 8.818825 2.437543 34 1 0 0.834605 6.458285 4.722783 35 1 0 -0.486047 10.427020 4.555362 36 1 0 3.702749 8.371910 6.689563 37 1 0 0.445318 4.733759 9.348299 38 1 0 0.056238 5.499121 11.418281 39 1 0 -0.561719 6.461292 13.595568 40 1 0 1.156247 10.228343 12.427212 41 1 0 1.771585 9.254468 10.228414 42 1 0 5.326017 8.148742 4.820236 43 1 0 5.584884 6.391877 4.943714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138616 0.000000 3 F 5.944089 5.281438 0.000000 4 O 2.826276 4.926192 4.195810 0.000000 5 H 3.701064 5.051860 4.280288 0.977940 0.000000 6 N 7.612974 7.009468 3.892755 4.855250 4.168028 7 N 5.593324 5.935502 3.868835 2.772937 1.977191 8 N 5.646161 6.166974 2.860231 2.972024 2.558075 9 N 2.567003 5.627034 5.366702 4.194016 5.144403 10 N 9.353230 11.721365 12.331140 11.738829 12.701499 11 C 6.848709 6.462626 4.317251 4.051970 3.211004 12 C 6.916538 6.804045 2.896365 4.281165 3.816793 13 C 4.688263 6.136427 2.741148 2.421633 2.518696 14 C 3.349074 4.910726 2.960893 1.379202 1.911668 15 C 3.677661 3.695080 2.419856 2.480544 2.911951 16 C 3.537612 2.338463 3.597759 2.802885 3.115971 17 C 4.644157 1.341826 3.985741 4.126902 4.327828 18 C 5.576664 2.406866 3.566704 5.044921 5.287142 19 C 5.777370 3.573136 2.345608 4.841415 5.065519 20 C 5.095846 4.064027 1.349320 3.786285 4.021712 21 C 2.868058 4.865455 3.264222 2.399379 3.203674 22 C 1.743720 5.002554 4.685891 2.898316 3.849611 23 C 1.714040 5.962034 7.068926 4.493980 5.398881 24 C 2.543265 6.132675 6.680201 4.928491 5.885570 25 C 3.989079 7.155683 7.741871 6.384746 7.345210 26 C 4.700824 8.030162 9.075997 7.346933 8.293366 27 C 6.077132 9.115425 10.126996 8.682041 9.635368 28 C 6.764206 9.413981 10.020877 9.154229 10.116620 29 C 6.302433 8.691791 8.839114 8.413435 9.367158 30 C 4.986017 7.546532 7.619121 7.027862 7.980500 31 C 8.197757 10.675711 11.285253 10.585194 11.547812 32 H 7.361125 6.708167 5.274247 4.631747 3.697874 33 H 7.418466 7.315525 2.690475 4.966959 4.657382 34 H 2.936957 2.588790 4.475377 2.435080 2.754793 35 H 6.192188 2.679607 4.498736 6.012915 6.305203 36 H 3.745120 5.611350 3.076745 3.328991 4.064991 37 H 2.444166 6.549136 8.099184 5.260836 6.108012 38 H 4.422169 8.038344 9.404344 7.198109 8.111788 39 H 6.774816 9.876579 11.140281 9.474618 10.415047 40 H 7.130252 9.173818 8.990428 9.035228 9.972220 41 H 4.923401 7.132132 6.698624 6.582854 7.508805 42 H 5.270583 6.515620 2.260373 3.356439 3.554400 43 H 4.715343 6.956701 3.797952 2.586324 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182140 6.613867 6.142414 0.000000 10 N 15.679929 14.229049 13.668377 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412435 12 C 1.322247 2.198672 1.340954 7.190829 14.595418 13 C 3.609400 2.432179 1.454941 4.901365 12.349306 14 C 4.488276 2.864725 2.437908 3.775628 11.377416 15 C 4.915810 3.692316 3.264250 3.600466 10.978722 16 C 5.555786 4.181380 4.192857 4.008424 11.112570 17 C 6.123269 5.109957 5.112264 4.808223 11.351814 18 C 6.363367 5.765142 5.467647 5.079996 11.220398 19 C 5.578234 5.239276 4.671285 5.041926 11.450136 20 C 4.687256 4.162607 3.462751 4.531734 11.493382 21 C 5.775287 4.322311 3.753787 2.410081 9.955259 22 C 7.085179 5.388926 5.041845 1.300434 8.874879 23 C 9.194626 7.251488 7.177756 2.308168 7.766583 24 C 9.301622 7.561646 7.250211 1.377877 6.863508 25 C 10.628349 8.973997 8.577688 2.459861 5.388408 26 C 11.808481 10.036445 9.746202 3.743110 4.831444 27 C 13.042380 11.338037 10.981269 4.881175 3.508999 28 C 13.212697 11.681925 11.180690 5.072630 2.595989 29 C 12.179969 10.794257 10.188495 4.225082 3.509226 30 C 10.852227 9.419774 8.847006 2.838738 4.832686 31 C 14.573825 13.090454 12.553256 6.477042 1.158032 32 H 2.151788 2.100872 3.128989 8.564557 16.168066 33 H 2.153095 3.226285 2.128820 7.333997 14.511120 34 H 5.897470 4.200854 4.476123 4.095742 11.190776 35 H 7.401834 6.848992 6.548151 5.492733 10.938595 36 H 6.015824 4.868336 4.027366 2.570670 9.722538 37 H 10.054395 8.028771 8.069391 3.351700 7.732244 38 H 11.851384 9.951242 9.796980 4.099481 5.634630 39 H 13.955139 12.179223 11.887843 5.847116 3.488654 40 H 12.498386 11.270035 10.563700 4.858503 3.489131 41 H 10.072603 8.790503 8.116128 2.463624 5.650709 42 H 3.932006 3.305299 2.070183 4.945761 12.132665 43 H 4.146391 2.796529 2.086434 5.127389 12.455930 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058651 3.622934 1.516484 0.000000 15 C 4.630118 4.123106 2.682687 1.560917 0.000000 16 C 5.026381 5.057847 3.890887 2.586393 1.481512 17 C 5.718690 5.738912 4.980605 3.820032 2.454177 18 C 6.263330 5.854221 5.294641 4.365500 2.817863 19 C 5.706708 4.907822 4.480993 3.867425 2.423211 20 C 4.783572 3.852566 3.153216 2.665953 1.471819 21 C 5.471941 4.789797 2.596757 1.469773 1.577297 22 C 6.610772 6.175802 3.881186 2.616044 2.671871 23 C 8.507166 8.406343 6.082104 4.783923 4.869875 24 C 8.797501 8.378406 6.036748 4.829444 4.723220 25 C 10.196537 9.648345 7.316213 6.184790 5.964136 26 C 11.282957 10.874031 8.501225 7.331726 7.179653 27 C 12.574825 12.065557 9.705597 8.582974 8.358305 28 C 12.881610 12.164923 9.877404 8.846296 8.505730 29 C 11.952932 11.092624 8.887674 7.932440 7.518618 30 C 10.587775 9.787952 7.558011 6.561092 6.185810 31 C 14.280593 13.503621 11.239734 10.244323 9.867768 32 H 1.080353 3.137429 4.463951 4.873967 5.392511 33 H 3.152730 1.080371 2.872464 4.071843 4.445275 34 H 5.138948 5.500011 4.171090 2.766598 2.224218 35 H 7.325780 6.901741 6.326231 5.358699 3.800648 36 H 5.939819 4.879368 2.758615 2.181506 2.210484 37 H 9.279994 9.329174 7.023207 5.722600 5.843348 38 H 11.212615 10.992061 8.604595 7.386522 7.348279 39 H 13.428726 13.007908 10.624332 9.478392 9.295601 40 H 12.381706 11.370635 9.270401 8.414732 7.923638 41 H 9.910430 8.972943 6.840113 5.934841 5.484560 42 H 4.145069 2.665483 1.087028 2.177605 2.912050 43 H 3.901832 3.166308 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734951 4.063665 3.638048 2.650377 22 C 3.088532 4.138907 4.660742 4.591246 3.875163 23 C 4.716125 5.576571 6.321872 6.624567 6.135219 24 C 4.820715 5.567668 6.005756 6.185742 5.770132 25 C 6.076190 6.648008 6.898115 7.102403 6.836062 26 C 7.139592 7.692858 8.056856 8.377236 8.136083 27 C 8.347944 8.798209 9.028970 9.348988 9.199427 28 C 8.633270 8.990266 8.995420 9.219075 9.149635 29 C 7.788571 8.125473 7.983860 8.086973 8.024929 30 C 6.478507 6.915747 6.870099 6.947112 6.785848 31 C 9.999282 10.284416 10.206253 10.434075 10.433146 32 H 5.544838 6.156229 6.826779 6.427201 5.617216 33 H 5.554138 6.156217 6.029343 4.912722 3.902675 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162420 3.331263 36 H 3.477787 4.390945 4.382293 3.706263 2.727275 37 H 5.538495 6.342302 7.177158 7.585982 7.140530 38 H 7.183777 7.806443 8.354262 8.744098 8.444124 39 H 9.205587 9.653348 9.956201 10.337771 10.192194 40 H 8.290979 8.543942 8.222317 8.238404 8.248198 41 H 5.939571 6.357887 6.163089 6.097868 5.930509 42 H 4.315985 5.255442 5.274549 4.259640 2.958276 43 H 4.670259 5.864390 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100919 4.723395 3.020293 2.507316 1.401423 27 C 7.285685 5.975241 4.404354 3.778544 2.422139 28 C 7.450709 6.306153 5.207726 4.267538 2.792420 29 C 6.488253 5.517872 4.955802 3.765196 2.422334 30 C 5.126348 4.131486 3.774835 2.485975 1.400777 31 C 8.831509 7.726765 6.621536 5.705482 4.230376 32 H 6.297342 7.325367 9.051906 9.463128 10.891671 33 H 5.004935 6.456868 8.791496 8.601564 9.775755 34 H 2.958418 3.054217 4.257356 4.664314 6.007866 35 H 4.882090 5.286712 6.702710 6.299706 7.006771 36 H 1.085501 2.132713 4.487614 3.914825 4.949145 37 H 4.931509 3.482868 1.080120 2.213078 2.945961 38 H 6.298323 4.843656 2.718541 2.735319 2.162843 39 H 8.231113 6.870134 5.065361 4.654248 3.406312 40 H 6.949327 6.155244 5.899438 4.635147 3.406689 41 H 4.468833 3.733013 4.043204 2.677205 2.147321 42 H 2.751394 4.143584 6.476992 6.201781 7.348576 43 H 3.087647 4.117416 6.093168 6.141818 7.421085 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915071 13.234427 13.614935 12.740933 11.365930 33 H 11.059556 12.181586 12.161572 11.015675 9.766427 34 H 6.925219 8.205001 8.662639 7.960898 6.634044 35 H 8.108766 8.964771 8.854965 7.867123 6.880798 36 H 6.273127 7.337242 7.316509 6.226975 4.935282 37 H 2.908847 4.244464 5.283941 5.315343 4.317337 38 H 1.084479 2.132797 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615729 9.730563 9.748903 8.657773 7.388426 43 H 8.523898 9.739768 9.983882 9.070044 7.753009 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451856 4.168926 0.000000 34 H 10.058743 5.528123 6.131047 0.000000 35 H 9.979492 7.856288 7.020207 4.186049 0.000000 36 H 8.635682 6.862991 4.858757 3.969437 5.130722 37 H 6.626198 9.746403 9.768487 4.951862 7.500194 38 H 4.586268 11.770379 11.275350 6.808491 8.466282 39 H 2.674212 14.048096 13.162841 8.981984 9.872085 40 H 2.674195 13.215023 11.195939 8.583415 8.043795 41 H 4.599858 10.737636 8.880330 6.245682 6.217339 42 H 11.057525 5.194269 2.568164 4.799992 6.248264 43 H 11.346365 4.809666 3.514621 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626518 2.240979 0.000000 39 H 8.338409 4.694442 2.459314 0.000000 40 H 6.546116 6.338421 4.959184 4.301993 0.000000 41 H 4.126957 4.792744 4.296607 4.958212 2.482294 42 H 2.485797 7.482425 8.850156 10.701373 8.920640 43 H 3.242060 6.968850 8.560547 10.613206 9.504423 41 42 43 41 H 0.000000 42 H 6.565441 0.000000 43 H 7.117847 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053178052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000112 -0.000065 0.000047 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 -0.000000063 -0.000001058 2 9 0.000000202 0.000001467 -0.000000039 3 9 0.000000118 0.000001323 0.000001077 4 8 0.000000014 0.000000907 -0.000000703 5 1 0.000000143 0.000001283 -0.000000975 6 7 0.000000347 0.000002384 0.000000143 7 7 0.000000225 0.000002078 -0.000000549 8 7 0.000000265 0.000001523 -0.000000011 9 7 0.000000001 -0.000000725 0.000000050 10 7 -0.000000537 -0.000003729 0.000000665 11 6 0.000000344 0.000002473 -0.000000561 12 6 0.000000394 0.000001965 0.000000405 13 6 0.000000236 0.000001037 -0.000000008 14 6 0.000000108 0.000000628 -0.000000126 15 6 0.000000213 0.000000988 0.000000036 16 6 0.000000230 0.000000992 -0.000000135 17 6 0.000000249 0.000001315 0.000000154 18 6 0.000000186 0.000001088 0.000000905 19 6 0.000000471 0.000001216 0.000001211 20 6 0.000000168 0.000001024 0.000000646 21 6 -0.000000111 0.000000284 0.000000282 22 6 0.000000038 -0.000000226 -0.000000386 23 6 -0.000000200 -0.000000883 -0.000000847 24 6 -0.000000238 -0.000001040 -0.000000481 25 6 -0.000000256 -0.000001652 -0.000000201 26 6 -0.000000371 -0.000002064 -0.000000523 27 6 -0.000000397 -0.000002584 -0.000000428 28 6 -0.000000439 -0.000002714 0.000000297 29 6 -0.000000310 -0.000002302 0.000000589 30 6 -0.000000211 -0.000001676 0.000000464 31 6 -0.000000418 -0.000003162 0.000000332 32 1 0.000000403 0.000002798 -0.000000712 33 1 0.000000342 0.000001877 0.000000806 34 1 0.000000105 0.000001009 -0.000000611 35 1 0.000000194 0.000001167 0.000001022 36 1 -0.000000019 0.000000051 0.000000455 37 1 -0.000000246 -0.000001060 -0.000001407 38 1 -0.000000361 -0.000001902 -0.000001058 39 1 -0.000000487 -0.000002873 -0.000000680 40 1 -0.000000304 -0.000002393 0.000001081 41 1 -0.000000191 -0.000001437 0.000000712 42 1 0.000000163 0.000000813 0.000000464 43 1 0.000000089 0.000000799 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000047 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 68 90 91 93 110 DE= -1.72D-10 DEPred=-7.52D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00008 0.00185 0.00231 0.00299 0.00720 Eigenvalues --- 0.01126 0.01212 0.01552 0.01586 0.01782 Eigenvalues --- 0.01791 0.01857 0.01900 0.01999 0.02040 Eigenvalues --- 0.02088 0.02098 0.02150 0.02179 0.02190 Eigenvalues --- 0.02195 0.02206 0.02226 0.02260 0.02390 Eigenvalues --- 0.02478 0.02514 0.02557 0.02726 0.02825 Eigenvalues --- 0.03149 0.03718 0.04123 0.05177 0.05707 Eigenvalues --- 0.05814 0.05927 0.06610 0.06696 0.07449 Eigenvalues --- 0.07715 0.08238 0.09145 0.10106 0.12392 Eigenvalues --- 0.13070 0.13944 0.15359 0.15844 0.15880 Eigenvalues --- 0.15960 0.16004 0.16033 0.16067 0.16167 Eigenvalues --- 0.16439 0.16883 0.17716 0.19671 0.20999 Eigenvalues --- 0.21949 0.22084 0.22813 0.22832 0.23636 Eigenvalues --- 0.23920 0.24332 0.24635 0.24875 0.24958 Eigenvalues --- 0.25582 0.25954 0.27517 0.27762 0.28900 Eigenvalues --- 0.29713 0.30287 0.30586 0.32175 0.32503 Eigenvalues --- 0.33160 0.33679 0.33898 0.34384 0.35009 Eigenvalues --- 0.35016 0.35265 0.35331 0.35418 0.35428 Eigenvalues --- 0.35467 0.35583 0.35693 0.35750 0.35971 Eigenvalues --- 0.36208 0.36525 0.38985 0.39580 0.41498 Eigenvalues --- 0.42558 0.43949 0.45633 0.45988 0.46521 Eigenvalues --- 0.47063 0.47578 0.48080 0.49301 0.49740 Eigenvalues --- 0.50326 0.51700 0.52184 0.52358 0.53606 Eigenvalues --- 0.55216 0.55669 0.56955 0.59492 0.61175 Eigenvalues --- 0.64752 0.68049 1.29787 Eigenvalue 1 is 8.48D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50209 0.49733 0.48147 0.47671 0.06174 D83 D76 D78 D90 D75 1 0.06082 -0.05999 -0.05708 0.05700 -0.05514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.77215639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35741 0.64259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 -0.00000 0.00000 0.00000 0.00000 2.71734 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 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 -0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 0.00000 2.07652 A30 2.10660 0.00000 -0.00000 0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A37 2.01753 -0.00000 0.00000 -0.00000 0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 -0.00000 0.00000 -0.00000 2.18090 A40 2.15339 -0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 A77 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 -0.00000 0.00000 -0.00000 -0.00000 3.13765 D3 -0.00906 0.00000 -0.00000 0.00000 0.00000 -0.00906 D4 3.13168 -0.00000 -0.00000 -0.00001 -0.00001 3.13167 D5 -0.89805 0.00000 -0.00002 0.00002 -0.00000 -0.89805 D6 1.64438 -0.00000 -0.00002 0.00002 -0.00000 1.64438 D7 2.86393 -0.00000 -0.00002 0.00002 -0.00000 2.86393 D8 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 -0.00000 0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00001 -0.00001 -0.00000 3.13373 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 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 0.00000 -0.00000 3.13427 D18 -3.13699 -0.00000 -0.00001 0.00001 0.00000 -3.13699 D19 0.00011 -0.00000 -0.00001 0.00001 0.00000 0.00011 D20 -0.82765 0.00000 0.00003 -0.00002 0.00000 -0.82765 D21 -2.98093 0.00000 0.00003 -0.00003 0.00000 -2.98092 D22 1.22529 0.00000 0.00003 -0.00003 0.00000 1.22529 D23 2.30584 0.00000 0.00003 -0.00004 -0.00000 2.30584 D24 0.15257 0.00000 0.00004 -0.00004 -0.00000 0.15256 D25 -1.92440 0.00000 0.00004 -0.00004 -0.00000 -1.92440 D26 -0.00557 0.00000 0.00000 -0.00000 0.00000 -0.00557 D27 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D28 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D29 -3.13784 0.00000 -0.00000 0.00001 0.00001 -3.13783 D30 1.20781 -0.00000 0.00001 -0.00001 0.00000 1.20781 D31 -1.29198 -0.00000 0.00001 -0.00001 0.00000 -1.29198 D32 -2.59606 -0.00000 0.00001 -0.00001 0.00000 -2.59606 D33 -2.96639 0.00000 0.00001 -0.00000 0.00000 -2.96639 D34 0.81701 0.00000 0.00001 -0.00000 0.00000 0.81701 D35 -0.48707 -0.00000 0.00001 -0.00001 0.00000 -0.48707 D36 -0.86412 -0.00000 0.00001 -0.00000 0.00000 -0.86411 D37 2.91928 0.00000 0.00001 -0.00000 0.00000 2.91928 D38 1.61520 -0.00000 0.00001 -0.00001 0.00000 1.61520 D39 -0.03992 -0.00000 -0.00001 0.00000 -0.00000 -0.03992 D40 -2.56012 -0.00000 -0.00000 0.00000 -0.00000 -2.56012 D41 2.45096 -0.00000 -0.00001 0.00000 -0.00000 2.45096 D42 -0.06924 -0.00000 -0.00001 -0.00000 -0.00001 -0.06924 D43 0.07406 0.00000 0.00001 -0.00001 0.00000 0.07406 D44 2.66946 0.00000 0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 0.00001 -0.00000 0.00000 -2.39735 D46 0.19806 0.00000 -0.00000 0.00001 0.00000 0.19806 D47 -2.87008 -0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28660 -0.00000 -0.00000 -0.00000 -0.00000 0.28659 D49 -0.28106 -0.00000 0.00000 -0.00000 -0.00000 -0.28107 D50 2.87561 -0.00000 -0.00000 0.00000 -0.00000 2.87561 D51 2.29942 -0.00000 -0.00000 -0.00000 -0.00000 2.29942 D52 -0.82709 -0.00000 -0.00000 -0.00000 -0.00000 -0.82709 D53 0.06213 -0.00000 -0.00000 0.00000 0.00000 0.06214 D54 3.06653 -0.00000 0.00000 0.00000 0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 0.00000 -0.00000 -2.48426 D56 0.52013 0.00000 0.00000 -0.00000 0.00000 0.52014 D57 1.22942 0.00000 -0.00000 0.00000 0.00000 1.22942 D58 -2.04938 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00001 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 0.00000 -0.00000 0.50801 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 0.00001 -0.00001 -0.00000 2.65605 D73 2.74674 0.00000 -0.00000 0.00000 0.00000 2.74674 D74 -0.25209 -0.00000 -0.00000 0.00000 -0.00000 -0.25209 D75 -0.11269 -0.00000 -0.00005 0.00005 -0.00000 -0.11269 D76 3.01566 -0.00000 -0.00005 0.00005 -0.00000 3.01566 D77 1.20687 -0.00000 -0.00005 0.00004 -0.00000 1.20687 D78 -1.94796 -0.00000 -0.00004 0.00004 -0.00000 -1.94796 D79 -2.72999 0.00000 -0.00004 0.00004 -0.00000 -2.73000 D80 0.39836 -0.00000 -0.00004 0.00004 -0.00000 0.39835 D81 0.00815 -0.00000 0.00000 -0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13250 -0.00000 0.00001 0.00001 0.00001 -3.13248 D84 0.00316 -0.00000 0.00001 -0.00000 0.00000 0.00316 D85 -3.06025 0.00000 0.00006 0.00002 0.00008 -3.06017 D86 0.08266 0.00000 0.00006 0.00002 0.00008 0.08274 D87 0.08753 0.00000 0.00006 0.00003 0.00009 0.08762 D88 -3.05275 0.00000 0.00006 0.00003 0.00009 -3.05265 D89 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13544 D90 0.01177 0.00000 0.00001 0.00000 0.00001 0.01178 D91 0.00483 0.00000 0.00000 0.00000 0.00001 0.00483 D92 -3.13114 -0.00000 0.00001 0.00000 0.00001 -3.13113 D93 3.13655 -0.00000 -0.00000 -0.00001 -0.00001 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00001 -0.00394 D95 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13359 0.00000 -0.00001 0.00000 -0.00001 3.13358 D100 -0.00531 0.00000 -0.00000 -0.00000 -0.00001 -0.00531 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.200487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647013 5.300908 7.296907 2 9 0 -1.111847 7.920859 3.842933 3 9 0 3.888526 9.620327 3.883636 4 8 0 3.115319 5.624538 4.903756 5 1 0 3.257251 5.387639 3.965619 6 7 0 5.255989 7.457461 0.950104 7 7 0 4.349324 6.053439 2.457852 8 7 0 4.951158 7.088703 3.081989 9 7 0 2.054280 7.542675 8.479327 10 7 0 -0.391064 9.413525 15.446477 11 6 0 4.555378 6.320519 1.180815 12 6 0 5.483241 7.914984 2.169680 13 6 0 4.939553 7.173747 4.534396 14 6 0 3.539856 6.927044 5.063272 15 6 0 2.419486 8.005366 4.927438 16 6 0 1.063627 7.509114 4.595389 17 6 0 0.117121 8.359802 4.155123 18 6 0 0.345499 9.791143 4.256674 19 6 0 1.633100 10.179859 4.202778 20 6 0 2.658683 9.344420 4.365324 21 6 0 3.075567 7.577838 6.296616 22 6 0 2.296320 6.917802 7.364841 23 6 0 1.009207 5.522528 8.872350 24 6 0 1.323828 6.764995 9.351219 25 6 0 0.953316 7.318347 10.667585 26 6 0 0.295775 6.536093 11.626596 27 6 0 -0.053209 7.070077 12.856655 28 6 0 0.257703 8.404750 13.144167 29 6 0 0.917596 9.195913 12.197674 30 6 0 1.260911 8.651201 10.969347 31 6 0 -0.101696 8.963483 14.419459 32 1 0 4.187249 5.673311 0.398022 33 1 0 6.011039 8.818797 2.437546 34 1 0 0.834599 6.458307 4.722774 35 1 0 -0.486009 10.427058 4.555383 36 1 0 3.702762 8.371896 6.689567 37 1 0 0.445290 4.733770 9.348290 38 1 0 0.056394 5.499067 11.418343 39 1 0 -0.561584 6.461242 13.595624 40 1 0 1.156094 10.228389 12.427150 41 1 0 1.771447 9.254511 10.228358 42 1 0 5.326032 8.148712 4.820238 43 1 0 5.584876 6.391844 4.943707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138618 0.000000 3 F 5.944088 5.281438 0.000000 4 O 2.826275 4.926192 4.195811 0.000000 5 H 3.701063 5.051858 4.280290 0.977940 0.000000 6 N 7.612971 7.009460 3.892756 4.855249 4.168027 7 N 5.593321 5.935495 3.868835 2.772935 1.977189 8 N 5.646160 6.166973 2.860235 2.972024 2.558075 9 N 2.567003 5.627036 5.366700 4.194015 5.144403 10 N 9.353228 11.721341 12.331138 11.738829 12.701498 11 C 6.848706 6.462615 4.317251 4.051968 3.211002 12 C 6.916537 6.804042 2.896369 4.281164 3.816792 13 C 4.688264 6.136428 2.741150 2.421633 2.518696 14 C 3.349074 4.910727 2.960893 1.379203 1.911668 15 C 3.677661 3.695079 2.419855 2.480542 2.911948 16 C 3.537614 2.338463 3.597759 2.802884 3.115968 17 C 4.644159 1.341826 3.985741 4.126901 4.327826 18 C 5.576663 2.406866 3.566704 5.044920 5.287141 19 C 5.777368 3.573137 2.345608 4.841414 5.065519 20 C 5.095845 4.064027 1.349320 3.786284 4.021711 21 C 2.868058 4.865456 3.264221 2.399379 3.203674 22 C 1.743720 5.002556 4.685889 2.898315 3.849610 23 C 1.714040 5.962038 7.068925 4.493979 5.398879 24 C 2.543265 6.132679 6.680200 4.928489 5.885568 25 C 3.989079 7.155683 7.741869 6.384745 7.345209 26 C 4.700823 8.030218 9.076002 7.346927 8.293362 27 C 6.077131 9.115467 10.127000 8.682036 9.635365 28 C 6.764205 9.413967 10.020875 9.154229 10.116619 29 C 6.302431 8.691726 8.839106 8.413439 9.367159 30 C 4.986016 7.546467 7.619112 7.027866 7.980502 31 C 8.197755 10.675691 11.285251 10.585194 11.547811 32 H 7.361121 6.708152 5.274247 4.631744 3.697872 33 H 7.418467 7.315525 2.690481 4.966958 4.657381 34 H 2.936962 2.588790 4.475376 2.435079 2.754788 35 H 6.192185 2.679607 4.498735 6.012914 6.305201 36 H 3.745121 5.611347 3.076741 3.328992 4.064992 37 H 2.444167 6.549135 8.099182 5.260836 6.108012 38 H 4.422168 8.038452 9.404352 7.198098 8.111781 39 H 6.774814 9.876652 11.140288 9.474611 10.415042 40 H 7.130250 9.173714 8.990415 9.035234 9.972222 41 H 4.923400 7.132017 6.698608 6.582862 7.508808 42 H 5.270585 6.515623 2.260375 3.356440 3.554400 43 H 4.715342 6.956701 3.797954 2.586323 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613865 6.142414 0.000000 10 N 15.679931 14.229049 13.668384 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412432 12 C 1.322247 2.198672 1.340954 7.190829 14.595424 13 C 3.609400 2.432179 1.454941 4.901366 12.349316 14 C 4.488274 2.864723 2.437907 3.775628 11.377419 15 C 4.915805 3.692310 3.264248 3.600468 10.978719 16 C 5.555778 4.181371 4.192854 4.008428 11.112561 17 C 6.123262 5.109950 5.112263 4.808224 11.351795 18 C 6.363363 5.765137 5.467647 5.079994 11.220375 19 C 5.578231 5.239273 4.671287 5.041924 11.450121 20 C 4.687253 4.162604 3.462752 4.531733 11.493376 21 C 5.775285 4.322309 3.753788 2.410081 9.955262 22 C 7.085176 5.388923 5.041845 1.300434 8.874881 23 C 9.194623 7.251484 7.177755 2.308169 7.766580 24 C 9.301620 7.561643 7.250211 1.377876 6.863508 25 C 10.628348 8.973994 8.577689 2.459861 5.388408 26 C 11.808477 10.036438 9.746194 3.743108 4.831444 27 C 13.042377 11.338031 10.981263 4.881174 3.508999 28 C 13.212698 11.681924 11.180694 5.072631 2.595989 29 C 12.179972 10.794260 10.188508 4.225086 3.509226 30 C 10.852229 9.419777 8.847019 2.838743 4.832686 31 C 14.573826 13.090453 12.553261 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168060 33 H 2.153095 3.226285 2.128820 7.333999 14.511131 34 H 5.897460 4.200843 4.476118 4.095749 11.190771 35 H 7.401830 6.848987 6.548152 5.492729 10.938565 36 H 6.015824 4.868336 4.027368 2.570669 9.722545 37 H 10.054394 8.028769 8.069392 3.351700 7.732237 38 H 11.851376 9.951230 9.796962 4.099476 5.634631 39 H 13.955134 12.179215 11.887832 5.847114 3.488655 40 H 12.498391 11.270041 10.563720 4.858508 3.489131 41 H 10.072607 8.790510 8.116149 2.463632 5.650709 42 H 3.932006 3.305299 2.070184 4.945763 12.132679 43 H 4.146393 2.796530 2.086434 5.127390 12.455946 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622933 1.516485 0.000000 15 C 4.630111 4.123104 2.682687 1.560916 0.000000 16 C 5.026370 5.057844 3.890887 2.586394 1.481512 17 C 5.718680 5.738910 4.980606 3.820032 2.454177 18 C 6.263323 5.854221 5.294642 4.365499 2.817862 19 C 5.706704 4.907823 4.480994 3.867424 2.423211 20 C 4.783568 3.852566 3.153217 2.665952 1.471819 21 C 5.471938 4.789797 2.596759 1.469773 1.577298 22 C 6.610769 6.175802 3.881187 2.616044 2.671872 23 C 8.507163 8.406343 6.082104 4.783923 4.869877 24 C 8.797498 8.378406 6.036749 4.829444 4.723222 25 C 10.196534 9.648346 7.316215 6.184790 5.964137 26 C 11.282953 10.874024 8.501211 7.331721 7.179668 27 C 12.574822 12.065553 9.705587 8.582971 8.358317 28 C 12.881607 12.164927 9.877411 8.846298 8.505730 29 C 11.952930 11.092635 8.887696 7.932447 7.518604 30 C 10.587773 9.787962 7.558033 6.561099 6.185794 31 C 14.280591 13.503627 11.239743 10.244326 9.867766 32 H 1.080353 3.137430 4.463951 4.873964 5.392502 33 H 3.152731 1.080371 2.872464 4.071844 4.445276 34 H 5.138935 5.500006 4.171090 2.766598 2.224218 35 H 7.325773 6.901741 6.326231 5.358698 3.800648 36 H 5.939818 4.879369 2.758619 2.181506 2.210483 37 H 9.279991 9.329174 7.023209 5.722601 5.843348 38 H 11.212610 10.992046 8.604565 7.386512 7.348305 39 H 13.428722 13.007900 10.624313 9.478386 9.295619 40 H 12.381705 11.370652 9.270436 8.414743 7.923614 41 H 9.910429 8.972961 6.840152 5.934853 5.484529 42 H 4.145069 2.665483 1.087028 2.177605 2.912052 43 H 3.901834 3.166309 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734951 4.063662 3.638046 2.650376 22 C 3.088535 4.138908 4.660740 4.591244 3.875163 23 C 4.716130 5.576573 6.321871 6.624566 6.135219 24 C 4.820719 5.567671 6.005755 6.185741 5.770132 25 C 6.076193 6.648008 6.898112 7.102400 6.836062 26 C 7.139625 7.692902 8.056897 8.377264 8.136099 27 C 8.347969 8.798242 9.029000 9.349009 9.199440 28 C 8.633265 8.990255 8.995406 9.219065 9.149632 29 C 7.788540 8.125421 7.983801 8.086931 8.024908 30 C 6.478473 6.915693 6.870038 6.947069 6.785826 31 C 9.999275 10.284401 10.206234 10.434062 10.433141 32 H 5.544825 6.156216 6.826770 6.427194 5.617210 33 H 5.554137 6.156218 6.029347 4.912726 3.902679 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331263 36 H 3.477787 4.390942 4.382288 3.706257 2.727271 37 H 5.538496 6.342301 7.177153 7.585978 7.140528 38 H 7.183837 7.806527 8.354341 8.744152 8.444153 39 H 9.205627 9.653405 9.956256 10.337809 10.192216 40 H 8.290928 8.543858 8.222222 8.238336 8.248164 41 H 5.939508 6.357788 6.162979 6.097788 5.930467 42 H 4.315987 5.255444 5.274552 4.259643 2.958279 43 H 4.670258 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539874 1.475228 0.000000 26 C 6.100915 4.723393 3.020294 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306154 5.207723 4.267537 2.792419 29 C 6.488258 5.517875 4.955798 3.765195 2.422334 30 C 5.126353 4.131489 3.774831 2.485975 1.400776 31 C 8.831511 7.726766 6.621533 5.705482 4.230376 32 H 6.297339 7.325363 9.051902 9.463123 10.891666 33 H 5.004937 6.456869 8.791497 8.601565 9.775758 34 H 2.958422 3.054223 4.257364 4.664322 6.007873 35 H 4.882087 5.286709 6.702708 6.299704 7.006765 36 H 1.085501 2.132713 4.487614 3.914825 4.949146 37 H 4.931510 3.482868 1.080120 2.213077 2.945958 38 H 6.298316 4.843651 2.718545 2.735318 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949334 6.155248 5.899433 4.635147 3.406689 41 H 4.468843 3.733019 4.043200 2.677205 2.147321 42 H 2.751397 4.143586 6.476993 6.201782 7.348580 43 H 3.087649 4.117417 6.093167 6.141818 7.421087 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915068 13.234424 13.614929 12.740925 11.365922 33 H 11.059549 12.181583 12.161580 11.015693 9.766444 34 H 6.925254 8.205028 8.662638 7.960873 6.634018 35 H 8.108814 8.964807 8.854945 7.867048 6.880722 36 H 6.273117 7.337236 7.316513 6.226990 4.935297 37 H 2.908849 4.244462 5.283934 5.315334 4.317329 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615715 9.730555 9.748913 8.657801 7.388453 43 H 8.523873 9.739751 9.983892 9.070080 7.753044 31 32 33 34 35 31 C 0.000000 32 H 15.027341 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058739 5.528107 6.131044 0.000000 35 H 9.979466 7.856278 7.020211 4.186049 0.000000 36 H 8.635688 6.862990 4.858759 3.969439 5.130715 37 H 6.626192 9.746399 9.768489 4.951866 7.500187 38 H 4.586269 11.770379 11.275332 6.808553 8.466376 39 H 2.674212 14.048094 13.162832 8.982026 9.872151 40 H 2.674195 13.215013 11.195965 8.583372 8.043674 41 H 4.599858 10.737625 8.880357 6.245629 6.217203 42 H 11.057537 5.194269 2.568164 4.799994 6.248266 43 H 11.346378 4.809668 3.514621 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626498 2.240991 0.000000 39 H 8.338397 4.694443 2.459314 0.000000 40 H 6.546140 6.338411 4.959185 4.301993 0.000000 41 H 4.126988 4.792735 4.296607 4.958212 2.482294 42 H 2.485801 7.482428 8.850124 10.701354 8.920681 43 H 3.242065 6.968852 8.560495 10.613173 9.504478 41 42 43 41 H 0.000000 42 H 6.565488 0.000000 43 H 7.117910 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056259112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000055 0.000044 -0.000029 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. 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 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000147 -0.000001118 2 9 0.000000275 0.000001519 -0.000000056 3 9 0.000000413 0.000001316 0.000000939 4 8 0.000000115 0.000001004 -0.000000453 5 1 0.000000157 0.000001308 -0.000001072 6 7 0.000000425 0.000002470 0.000000296 7 7 0.000000206 0.000001939 -0.000000592 8 7 0.000000185 0.000001633 0.000000076 9 7 -0.000000104 -0.000000618 0.000000041 10 7 -0.000000533 -0.000003705 0.000000689 11 6 0.000000436 0.000002578 -0.000000523 12 6 0.000000347 0.000001958 0.000000111 13 6 0.000000272 0.000000980 0.000000035 14 6 -0.000000038 0.000000273 -0.000000137 15 6 0.000000274 0.000001194 0.000000193 16 6 0.000000207 0.000000953 -0.000000107 17 6 0.000000158 0.000001237 0.000000203 18 6 0.000000233 0.000001180 0.000000839 19 6 0.000000244 0.000001347 0.000001176 20 6 0.000000024 0.000000874 0.000000837 21 6 -0.000000032 0.000000262 -0.000000141 22 6 -0.000000080 -0.000000232 -0.000000238 23 6 -0.000000272 -0.000000876 -0.000000882 24 6 -0.000000173 -0.000001023 -0.000000465 25 6 -0.000000323 -0.000001720 -0.000000243 26 6 -0.000000400 -0.000002087 -0.000000563 27 6 -0.000000449 -0.000002556 -0.000000446 28 6 -0.000000433 -0.000002636 0.000000422 29 6 -0.000000289 -0.000002330 0.000000540 30 6 -0.000000183 -0.000001590 0.000000519 31 6 -0.000000381 -0.000003269 0.000000226 32 1 0.000000388 0.000002801 -0.000000683 33 1 0.000000314 0.000001838 0.000000798 34 1 0.000000109 0.000001036 -0.000000568 35 1 0.000000207 0.000001096 0.000001023 36 1 0.000000050 0.000000005 0.000000496 37 1 -0.000000244 -0.000001072 -0.000001384 38 1 -0.000000324 -0.000001893 -0.000001092 39 1 -0.000000484 -0.000002862 -0.000000665 40 1 -0.000000284 -0.000002409 0.000001104 41 1 -0.000000144 -0.000001444 0.000000692 42 1 0.000000112 0.000000851 0.000000460 43 1 0.000000104 0.000000816 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000059 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 68 90 93 111 DE= 3.41D-11 DEPred=-1.20D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00198 0.00221 0.00251 0.00685 Eigenvalues --- 0.01115 0.01342 0.01550 0.01584 0.01767 Eigenvalues --- 0.01784 0.01859 0.01902 0.01988 0.02036 Eigenvalues --- 0.02094 0.02102 0.02149 0.02176 0.02190 Eigenvalues --- 0.02202 0.02206 0.02226 0.02263 0.02408 Eigenvalues --- 0.02471 0.02500 0.02553 0.02714 0.02796 Eigenvalues --- 0.03155 0.03692 0.04138 0.05212 0.05691 Eigenvalues --- 0.05893 0.05923 0.06583 0.06729 0.07448 Eigenvalues --- 0.07778 0.08174 0.09122 0.10068 0.12425 Eigenvalues --- 0.13078 0.14098 0.15293 0.15809 0.15892 Eigenvalues --- 0.15947 0.16004 0.16014 0.16065 0.16138 Eigenvalues --- 0.16374 0.16847 0.17707 0.19822 0.21001 Eigenvalues --- 0.21928 0.22056 0.22824 0.22893 0.23574 Eigenvalues --- 0.23905 0.24354 0.24590 0.24826 0.24865 Eigenvalues --- 0.25344 0.25953 0.27496 0.27707 0.28889 Eigenvalues --- 0.29529 0.30444 0.30907 0.31878 0.32381 Eigenvalues --- 0.33213 0.33648 0.34301 0.34314 0.35007 Eigenvalues --- 0.35060 0.35253 0.35324 0.35411 0.35425 Eigenvalues --- 0.35478 0.35599 0.35684 0.35760 0.35982 Eigenvalues --- 0.36197 0.36816 0.38984 0.39683 0.41508 Eigenvalues --- 0.42556 0.43783 0.45608 0.45996 0.46116 Eigenvalues --- 0.46721 0.47549 0.48093 0.48864 0.49617 Eigenvalues --- 0.50141 0.51700 0.52221 0.52299 0.53632 Eigenvalues --- 0.55300 0.55639 0.56983 0.59650 0.61081 Eigenvalues --- 0.64730 0.68637 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.21350528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42566 0.57434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 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3.06653 D55 -2.48426 0.00000 0.00000 0.00000 0.00000 -2.48426 D56 0.52014 0.00000 -0.00000 0.00000 0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 0.00000 0.00000 1.22942 D58 -2.04937 0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.01177 D91 0.00483 0.00000 -0.00000 0.00000 -0.00000 0.00483 D92 -3.13113 0.00000 -0.00001 0.00000 -0.00001 -3.13114 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13655 D94 -0.00394 0.00000 0.00000 -0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00375 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13895 D97 -0.00246 -0.00000 0.00000 -0.00000 0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 0.00000 -0.00000 0.00000 3.13359 D100 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00214 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.297203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646990 5.300920 7.296902 2 9 0 -1.111853 7.920806 3.842893 3 9 0 3.888499 9.620331 3.883623 4 8 0 3.115331 5.624540 4.903767 5 1 0 3.257262 5.387641 3.965630 6 7 0 5.256023 7.457465 0.950117 7 7 0 4.349329 6.053458 2.457861 8 7 0 4.951164 7.088720 3.082000 9 7 0 2.054268 7.542682 8.479327 10 7 0 -0.391009 9.413513 15.446504 11 6 0 4.555400 6.320530 1.180826 12 6 0 5.483264 7.914992 2.169694 13 6 0 4.939549 7.173769 4.534407 14 6 0 3.539852 6.927052 5.063277 15 6 0 2.419471 8.005361 4.927427 16 6 0 1.063620 7.509091 4.595370 17 6 0 0.117107 8.359765 4.155091 18 6 0 0.345468 9.791109 4.256634 19 6 0 1.633065 10.179840 4.202749 20 6 0 2.658656 9.344413 4.365306 21 6 0 3.075546 7.577849 6.296612 22 6 0 2.296302 6.917811 7.364838 23 6 0 1.009190 5.522536 8.872348 24 6 0 1.323816 6.765001 9.351219 25 6 0 0.953314 7.318351 10.667589 26 6 0 0.295721 6.536114 11.626579 27 6 0 -0.053249 7.070095 12.856643 28 6 0 0.257730 8.404747 13.144182 29 6 0 0.917672 9.195892 12.197710 30 6 0 1.260974 8.651185 10.969377 31 6 0 -0.101654 8.963475 14.419480 32 1 0 4.187276 5.673321 0.398031 33 1 0 6.011065 8.818802 2.437561 34 1 0 0.834603 6.458282 4.722759 35 1 0 -0.486051 10.427017 4.555330 36 1 0 3.702730 8.371916 6.689562 37 1 0 0.445278 4.733776 9.348288 38 1 0 0.056286 5.499106 11.418304 39 1 0 -0.561664 6.461273 13.595596 40 1 0 1.156220 10.228352 12.427207 41 1 0 1.771548 9.254481 10.228404 42 1 0 5.326013 8.148741 4.820247 43 1 0 5.584879 6.391876 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944086 5.281436 0.000000 4 O 2.826278 4.926193 4.195812 0.000000 5 H 3.701063 5.051846 4.280286 0.977940 0.000000 6 N 7.612981 7.009470 3.892758 4.855257 4.168037 7 N 5.593323 5.935471 3.868818 2.772937 1.977192 8 N 5.646166 6.166969 2.860229 2.972027 2.558081 9 N 2.567003 5.627062 5.366705 4.194014 5.144401 10 N 9.353228 11.721416 12.331147 11.738826 12.701496 11 C 6.848711 6.462603 4.317240 4.051974 3.211009 12 C 6.916547 6.804057 2.896379 4.281172 3.816801 13 C 4.688271 6.136426 2.741148 2.421634 2.518700 14 C 3.349076 4.910727 2.960894 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480542 2.911941 16 C 3.537601 2.338464 3.597758 2.802884 3.115957 17 C 4.644142 1.341826 3.985739 4.126902 4.327815 18 C 5.576647 2.406865 3.566703 5.044921 5.287131 19 C 5.777356 3.573136 2.345607 4.841415 5.065511 20 C 5.095838 4.064026 1.349320 3.786285 4.021705 21 C 2.868058 4.865456 3.264222 2.399379 3.203671 22 C 1.743720 5.002561 4.685890 2.898315 3.849608 23 C 1.714040 5.962041 7.068926 4.493981 5.398880 24 C 2.543265 6.132701 6.680203 4.928489 5.885568 25 C 3.989079 7.155721 7.741874 6.384744 7.345208 26 C 4.700824 8.030218 9.076003 7.346929 8.293363 27 C 6.077131 9.115484 10.127002 8.682037 9.635365 28 C 6.764205 9.414028 10.020882 9.154227 10.116617 29 C 6.302432 8.691823 8.839118 8.413434 9.367156 30 C 4.986016 7.546558 7.619124 7.027862 7.980499 31 C 8.197755 10.675760 11.285259 10.585191 11.547809 32 H 7.361124 6.708132 5.274231 4.631750 3.697878 33 H 7.418480 7.315553 2.690508 4.966967 4.657391 34 H 2.936950 2.588790 4.475375 2.435079 2.754776 35 H 6.192169 2.679606 4.498735 6.012915 6.305191 36 H 3.745123 5.611349 3.076743 3.328991 4.064990 37 H 2.444167 6.549137 8.099183 5.260837 6.108012 38 H 4.422169 8.038410 9.404349 7.198103 8.111783 39 H 6.774815 9.876647 11.140288 9.474613 10.415043 40 H 7.130251 9.173842 8.990431 9.035228 9.972218 41 H 4.923400 7.132142 6.698625 6.582856 7.508804 42 H 5.270590 6.515620 2.260374 3.356440 3.554402 43 H 4.715357 6.956701 3.797953 2.586324 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613860 6.142412 0.000000 10 N 15.679934 14.229041 13.668374 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412433 12 C 1.322247 2.198672 1.340954 7.190834 14.595422 13 C 3.609401 2.432180 1.454942 4.901360 12.349298 14 C 4.488280 2.864718 2.437908 3.775627 11.377415 15 C 4.915812 3.692294 3.264246 3.600477 10.978737 16 C 5.555787 4.181351 4.192851 4.008446 11.112600 17 C 6.123271 5.109926 5.112258 4.808246 11.351853 18 C 6.363372 5.765113 5.467642 5.080016 11.220435 19 C 5.578240 5.239251 4.671282 5.041938 11.450160 20 C 4.687259 4.162584 3.462747 4.531743 11.493398 21 C 5.775291 4.322303 3.753788 2.410081 9.955259 22 C 7.085183 5.388919 5.041846 1.300434 8.874880 23 C 9.194633 7.251486 7.177759 2.308169 7.766581 24 C 9.301627 7.561640 7.250211 1.377876 6.863508 25 C 10.628354 8.973990 8.577686 2.459861 5.388407 26 C 11.808485 10.036438 9.746197 3.743109 4.831443 27 C 13.042384 11.338030 10.981264 4.881175 3.508998 28 C 13.212702 11.681917 11.180687 5.072630 2.595989 29 C 12.179974 10.794250 10.188494 4.225083 3.509226 30 C 10.852232 9.419768 8.847006 2.838740 4.832686 31 C 14.573829 13.090446 12.553252 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168063 33 H 2.153095 3.226284 2.128820 7.334007 14.511128 34 H 5.897469 4.200827 4.476116 4.095767 11.190810 35 H 7.401838 6.848963 6.548147 5.492755 10.938642 36 H 6.015826 4.868330 4.027367 2.570664 9.722533 37 H 10.054403 8.028771 8.069395 3.351701 7.732241 38 H 11.851387 9.951234 9.796973 4.099479 5.634630 39 H 13.955142 12.179216 11.887836 5.847115 3.488653 40 H 12.498391 11.270028 10.563701 4.858505 3.489132 41 H 10.072608 8.790497 8.116130 2.463627 5.650709 42 H 3.932006 3.305298 2.070183 4.945755 12.132655 43 H 4.146389 2.796540 2.086435 5.127381 12.455917 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622940 1.516485 0.000000 15 C 4.630105 4.123116 2.682686 1.560916 0.000000 16 C 5.026363 5.057856 3.890885 2.586393 1.481512 17 C 5.718669 5.738925 4.980604 3.820032 2.454177 18 C 6.263310 5.854236 5.294640 4.365500 2.817863 19 C 5.706692 4.907838 4.480993 3.867425 2.423211 20 C 4.783557 3.852579 3.153215 2.665953 1.471819 21 C 5.471937 4.789804 2.596759 1.469774 1.577298 22 C 6.610770 6.175809 3.881187 2.616044 2.671874 23 C 8.507168 8.406352 6.082107 4.783925 4.869878 24 C 8.797501 8.378412 6.036745 4.829444 4.723228 25 C 10.196536 9.648349 7.316208 6.184789 5.964148 26 C 11.282957 10.874032 8.501214 7.331723 7.179668 27 C 12.574825 12.065559 9.705586 8.582972 8.358321 28 C 12.881608 12.164927 9.877396 8.846295 8.505745 29 C 11.952929 11.092630 8.887671 7.932440 7.518629 30 C 10.587773 9.787959 7.558010 6.561093 6.185820 31 C 14.280591 13.503625 11.239726 10.244322 9.867782 32 H 1.080353 3.137429 4.463952 4.873963 5.392493 33 H 3.152730 1.080371 2.872463 4.071854 4.445297 34 H 5.138930 5.500017 4.171089 2.766598 2.224218 35 H 7.325759 6.901757 6.326231 5.358699 3.800649 36 H 5.939816 4.879374 2.758618 2.181506 2.210483 37 H 9.279997 9.329183 7.023211 5.722602 5.843348 38 H 11.212615 10.992060 8.604580 7.386517 7.348295 39 H 13.428726 13.007908 10.624318 9.478389 9.295618 40 H 12.381704 11.370642 9.270401 8.414734 7.923647 41 H 9.910428 8.972952 6.840117 5.934844 5.484566 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901838 3.166301 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734951 4.063663 3.638045 2.650375 22 C 3.088539 4.138912 4.660743 4.591244 3.875164 23 C 4.716132 5.576575 6.321871 6.624564 6.135219 24 C 4.820734 5.567689 6.005771 6.185750 5.770138 25 C 6.076216 6.648039 6.898141 7.102418 6.836073 26 C 7.139626 7.692902 8.056895 8.377260 8.136098 27 C 8.347979 8.798255 9.029011 9.349014 9.199444 28 C 8.633299 8.990303 8.995454 9.219096 9.149649 29 C 7.788593 8.125499 7.983883 8.086986 8.024939 30 C 6.478526 6.915768 6.870116 6.947122 6.785856 31 C 9.999312 10.284454 10.206289 10.434097 10.433161 32 H 5.544812 6.156197 6.826749 6.427176 5.617194 33 H 5.554161 6.156246 6.029378 4.912759 3.902706 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390943 4.382289 3.706258 2.727272 37 H 5.538497 6.342301 7.177153 7.585975 7.140527 38 H 7.183815 7.806493 8.354306 8.744126 8.444140 39 H 9.205625 9.653400 9.956249 10.337802 10.192213 40 H 8.290997 8.543961 8.222333 8.238413 8.248206 41 H 5.939581 6.357895 6.163093 6.097868 5.930512 42 H 4.315985 5.255442 5.274549 4.259640 2.958277 43 H 4.670258 5.864389 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100917 4.723394 3.020293 2.507316 1.401423 27 C 7.285683 5.975241 4.404353 3.778543 2.422139 28 C 7.450708 6.306153 5.207725 4.267537 2.792419 29 C 6.488254 5.517873 4.955800 3.765196 2.422334 30 C 5.126349 4.131487 3.774833 2.485975 1.400777 31 C 8.831508 7.726765 6.621534 5.705482 4.230375 32 H 6.297335 7.325363 9.051906 9.463126 10.891669 33 H 5.004949 6.456880 8.791507 8.601573 9.775764 34 H 2.958423 3.054229 4.257368 4.664338 6.007896 35 H 4.882089 5.286714 6.702709 6.299724 7.006803 36 H 1.085501 2.132712 4.487613 3.914821 4.949140 37 H 4.931510 3.482868 1.080120 2.213078 2.945961 38 H 6.298320 4.843654 2.718542 2.735318 2.162842 39 H 8.231111 6.870133 5.065361 4.654247 3.406312 40 H 6.949328 6.155245 5.899436 4.635147 3.406689 41 H 4.468836 3.733015 4.043203 2.677205 2.147321 42 H 2.751395 4.143584 6.476993 6.201776 7.348568 43 H 3.087651 4.117418 6.093172 6.141813 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915071 13.234427 13.614932 12.740928 11.365926 33 H 11.059560 12.181591 12.161580 11.015687 9.766440 34 H 6.925257 8.205039 8.662671 7.960924 6.634068 35 H 8.108813 8.964822 8.855007 7.867152 6.880819 36 H 6.273118 7.337234 7.316503 6.226972 4.935279 37 H 2.908849 4.244464 5.283939 5.315341 4.317335 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615716 9.730550 9.748894 8.657769 7.388423 43 H 8.523879 9.739750 9.983869 9.070039 7.753006 31 32 33 34 35 31 C 0.000000 32 H 15.027344 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058776 5.528097 6.131064 0.000000 35 H 9.979537 7.856255 7.020244 4.186050 0.000000 36 H 8.635677 6.862985 4.858768 3.969441 5.130719 37 H 6.626196 9.746404 9.768499 4.951870 7.500187 38 H 4.586268 11.770380 11.275350 6.808533 8.466336 39 H 2.674212 14.048096 13.162843 8.982027 9.872144 40 H 2.674194 13.215017 11.195953 8.583436 8.043815 41 H 4.599857 10.737630 8.880347 6.245697 6.217344 42 H 11.057515 5.194269 2.568165 4.799992 6.248265 43 H 11.346351 4.809674 3.514608 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626507 2.240984 0.000000 39 H 8.338400 4.694443 2.459314 0.000000 40 H 6.546116 6.338418 4.959185 4.301993 0.000000 41 H 4.126959 4.792742 4.296607 4.958212 2.482294 42 H 2.485799 7.482427 8.850138 10.701357 8.920638 43 H 3.242065 6.968857 8.560522 10.613183 9.504422 41 42 43 41 H 0.000000 42 H 6.565443 0.000000 43 H 7.117852 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637783 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049708790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000025 -0.000026 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2440 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 239. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000188 -0.000001036 2 9 0.000000249 0.000001444 -0.000000084 3 9 0.000000288 0.000001307 0.000001012 4 8 0.000000115 0.000000874 -0.000000953 5 1 0.000000129 0.000001214 -0.000000831 6 7 0.000000420 0.000002634 0.000000170 7 7 0.000000279 0.000001797 -0.000000515 8 7 0.000000201 0.000001662 -0.000000011 9 7 -0.000000112 -0.000000731 -0.000000105 10 7 -0.000000520 -0.000003667 0.000000614 11 6 0.000000305 0.000002382 -0.000000273 12 6 0.000000352 0.000001997 0.000000349 13 6 0.000000116 0.000000937 -0.000000023 14 6 0.000000049 0.000000813 -0.000000201 15 6 0.000000156 0.000000855 0.000000237 16 6 0.000000120 0.000001114 -0.000000091 17 6 0.000000150 0.000001187 0.000000214 18 6 0.000000322 0.000001292 0.000000849 19 6 0.000000258 0.000001198 0.000001063 20 6 0.000000169 0.000001127 0.000000796 21 6 0.000000108 0.000000237 -0.000000033 22 6 -0.000000050 -0.000000186 -0.000000212 23 6 -0.000000130 -0.000000785 -0.000001079 24 6 -0.000000225 -0.000001052 -0.000000370 25 6 -0.000000251 -0.000001583 -0.000000194 26 6 -0.000000315 -0.000001981 -0.000000627 27 6 -0.000000383 -0.000002483 -0.000000329 28 6 -0.000000389 -0.000002702 0.000000196 29 6 -0.000000340 -0.000002318 0.000000662 30 6 -0.000000274 -0.000001834 0.000000370 31 6 -0.000000489 -0.000003279 0.000000506 32 1 0.000000367 0.000002819 -0.000000714 33 1 0.000000332 0.000001870 0.000000817 34 1 0.000000111 0.000000982 -0.000000584 35 1 0.000000241 0.000001105 0.000001094 36 1 0.000000039 0.000000070 0.000000474 37 1 -0.000000256 -0.000001006 -0.000001360 38 1 -0.000000369 -0.000001951 -0.000001056 39 1 -0.000000471 -0.000002865 -0.000000682 40 1 -0.000000310 -0.000002402 0.000001090 41 1 -0.000000189 -0.000001461 0.000000690 42 1 0.000000163 0.000000830 0.000000463 43 1 0.000000109 0.000000728 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000037 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 68 90 93 112 DE= 3.64D-12 DEPred=-2.30D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00180 0.00221 0.00313 0.00702 Eigenvalues --- 0.01085 0.01278 0.01558 0.01588 0.01772 Eigenvalues --- 0.01784 0.01853 0.01900 0.01999 0.02039 Eigenvalues --- 0.02094 0.02103 0.02150 0.02178 0.02191 Eigenvalues --- 0.02199 0.02206 0.02228 0.02258 0.02390 Eigenvalues --- 0.02479 0.02509 0.02551 0.02705 0.02833 Eigenvalues --- 0.03148 0.03707 0.04157 0.05181 0.05681 Eigenvalues --- 0.05816 0.05920 0.06632 0.06708 0.07440 Eigenvalues --- 0.07756 0.08169 0.09134 0.10220 0.12502 Eigenvalues --- 0.13069 0.14113 0.15371 0.15829 0.15890 Eigenvalues --- 0.15948 0.16004 0.16036 0.16067 0.16169 Eigenvalues --- 0.16429 0.16926 0.17688 0.19858 0.21012 Eigenvalues --- 0.21935 0.22048 0.22794 0.22857 0.23597 Eigenvalues --- 0.23906 0.24343 0.24608 0.24833 0.24944 Eigenvalues --- 0.25587 0.25954 0.27519 0.27762 0.28941 Eigenvalues --- 0.29593 0.30478 0.30683 0.32119 0.32432 Eigenvalues --- 0.33212 0.33571 0.33990 0.34380 0.35007 Eigenvalues --- 0.35025 0.35270 0.35369 0.35417 0.35428 Eigenvalues --- 0.35479 0.35587 0.35688 0.35761 0.35984 Eigenvalues --- 0.36208 0.36588 0.39091 0.39743 0.41497 Eigenvalues --- 0.42558 0.43615 0.45619 0.45973 0.46507 Eigenvalues --- 0.46741 0.47548 0.48068 0.49302 0.49641 Eigenvalues --- 0.50053 0.51685 0.52171 0.52353 0.53577 Eigenvalues --- 0.55246 0.55603 0.57011 0.59461 0.61177 Eigenvalues --- 0.64732 0.68316 1.29683 Eigenvalue 1 is 7.46D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.50125 0.49563 0.48133 0.47571 -0.06464 D92 D75 D83 D78 D90 1 0.06287 -0.06069 0.06033 -0.06009 0.05727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.57887647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48380 0.51620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 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-0.00000 3.06653 D55 -2.48426 -0.00000 -0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22942 -0.00000 -0.00000 -0.00001 -0.00001 1.22941 D58 -2.04937 -0.00000 -0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 0.00000 0.00000 -0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00000 0.00000 -0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 0.00000 -0.00000 2.65605 D73 2.74673 0.00000 0.00000 0.00000 0.00000 2.74674 D74 -0.25210 0.00000 0.00000 -0.00000 0.00000 -0.25209 D75 -0.11271 0.00000 0.00001 -0.00001 0.00001 -0.11271 D76 3.01564 0.00000 0.00001 -0.00001 0.00000 3.01564 D77 1.20685 0.00000 0.00001 -0.00001 0.00001 1.20685 D78 -1.94798 0.00000 0.00001 -0.00001 0.00000 -1.94798 D79 -2.73002 0.00000 0.00001 -0.00000 0.00001 -2.73001 D80 0.39834 0.00000 0.00001 -0.00000 0.00000 0.39834 D81 0.00815 -0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 -0.00000 0.00000 -3.13249 D84 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D85 -3.06022 0.00000 0.00003 0.00000 0.00003 -3.06020 D86 0.08269 0.00000 0.00003 -0.00000 0.00003 0.08272 D87 0.08756 0.00000 0.00003 -0.00000 0.00003 0.08759 D88 -3.05271 0.00000 0.00003 -0.00000 0.00003 -3.05268 D89 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D90 0.01177 0.00000 0.00000 -0.00000 0.00000 0.01177 D91 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D92 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 0.00000 0.00000 3.13655 D94 -0.00394 0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00375 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D96 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13359 0.00000 -0.00000 -0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.503316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646987 5.300919 7.296901 2 9 0 -1.111850 7.920824 3.842892 3 9 0 3.888511 9.620330 3.883632 4 8 0 3.115323 5.624539 4.903764 5 1 0 3.257256 5.387640 3.965627 6 7 0 5.256019 7.457464 0.950118 7 7 0 4.349330 6.053451 2.457860 8 7 0 4.951163 7.088715 3.082000 9 7 0 2.054267 7.542681 8.479326 10 7 0 -0.391010 9.413511 15.446504 11 6 0 4.555399 6.320527 1.180825 12 6 0 5.483259 7.914989 2.169695 13 6 0 4.939548 7.173760 4.534407 14 6 0 3.539850 6.927049 5.063276 15 6 0 2.419473 8.005364 4.927430 16 6 0 1.063620 7.509100 4.595372 17 6 0 0.117112 8.359778 4.155091 18 6 0 0.345479 9.791121 4.256634 19 6 0 1.633078 10.179847 4.202749 20 6 0 2.658664 9.344415 4.365309 21 6 0 3.075547 7.577846 6.296613 22 6 0 2.296300 6.917809 7.364838 23 6 0 1.009185 5.522537 8.872346 24 6 0 1.323813 6.765001 9.351218 25 6 0 0.953312 7.318351 10.667588 26 6 0 0.295746 6.536105 11.626590 27 6 0 -0.053224 7.070085 12.856654 28 6 0 0.257728 8.404746 13.144181 29 6 0 0.917643 9.195900 12.197698 30 6 0 1.260945 8.651193 10.969365 31 6 0 -0.101656 8.963474 14.419479 32 1 0 4.187276 5.673318 0.398030 33 1 0 6.011059 8.818801 2.437564 34 1 0 0.834599 6.458292 4.722763 35 1 0 -0.486038 10.427032 4.555328 36 1 0 3.702736 8.371909 6.689564 37 1 0 0.445270 4.733779 9.348286 38 1 0 0.056335 5.499089 11.418324 39 1 0 -0.561617 6.461256 13.595615 40 1 0 1.156171 10.228367 12.427186 41 1 0 1.771498 9.254496 10.228383 42 1 0 5.326017 8.148730 4.820250 43 1 0 5.584874 6.391864 4.943725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944085 5.281438 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701064 5.051848 4.280288 0.977940 0.000000 6 N 7.612979 7.009464 3.892758 4.855256 4.168035 7 N 5.593324 5.935476 3.868824 2.772938 1.977192 8 N 5.646165 6.166967 2.860230 2.972026 2.558079 9 N 2.567003 5.627060 5.366701 4.194015 5.144402 10 N 9.353228 11.721413 12.331143 11.738827 12.701497 11 C 6.848711 6.462605 4.317245 4.051974 3.211008 12 C 6.916545 6.804049 2.896375 4.281170 3.816799 13 C 4.688269 6.136425 2.741148 2.421634 2.518699 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677656 3.695079 2.419855 2.480543 2.911945 16 C 3.537604 2.338463 3.597759 2.802884 3.115961 17 C 4.644147 1.341826 3.985741 4.126901 4.327818 18 C 5.576654 2.406865 3.566704 5.044920 5.287133 19 C 5.777362 3.573137 2.345607 4.841415 5.065514 20 C 5.095840 4.064026 1.349320 3.786285 4.021707 21 C 2.868058 4.865457 3.264219 2.399379 3.203672 22 C 1.743720 5.002562 4.685888 2.898316 3.849609 23 C 1.714040 5.962045 7.068924 4.493981 5.398881 24 C 2.543265 6.132702 6.680200 4.928490 5.885569 25 C 3.989079 7.155721 7.741871 6.384744 7.345209 26 C 4.700823 8.030238 9.076001 7.346928 8.293363 27 C 6.077131 9.115500 10.127001 8.682036 9.635365 28 C 6.764205 9.414027 10.020878 9.154227 10.116618 29 C 6.302431 8.691803 8.839112 8.413436 9.367157 30 C 4.986016 7.546536 7.619117 7.027864 7.980500 31 C 8.197755 10.675758 11.285255 10.585192 11.547810 32 H 7.361126 6.708136 5.274238 4.631749 3.697877 33 H 7.418475 7.315541 2.690496 4.966965 4.657389 34 H 2.936950 2.588789 4.475377 2.435079 2.754782 35 H 6.192177 2.679605 4.498735 6.012915 6.305194 36 H 3.745122 5.611351 3.076739 3.328991 4.064990 37 H 2.444167 6.549140 8.099181 5.260838 6.108013 38 H 4.422168 8.038446 9.404349 7.198100 8.111782 39 H 6.774815 9.876675 11.140288 9.474612 10.415043 40 H 7.130250 9.173809 8.990423 9.035230 9.972220 41 H 4.923400 7.132102 6.698615 6.582858 7.508806 42 H 5.270588 6.515620 2.260373 3.356439 3.554401 43 H 4.715353 6.956699 3.797952 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613862 6.142412 0.000000 10 N 15.679932 14.229044 13.668374 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412434 12 C 1.322247 2.198672 1.340954 7.190831 14.595419 13 C 3.609401 2.432180 1.454941 4.901361 12.349299 14 C 4.488279 2.864720 2.437908 3.775627 11.377415 15 C 4.915810 3.692301 3.264247 3.600475 10.978735 16 C 5.555785 4.181359 4.192852 4.008442 11.112596 17 C 6.123266 5.109932 5.112257 4.808245 11.351852 18 C 6.363364 5.765118 5.467640 5.080017 11.220437 19 C 5.578233 5.239256 4.671281 5.041939 11.450162 20 C 4.687256 4.162590 3.462747 4.531741 11.493396 21 C 5.775288 4.322305 3.753787 2.410081 9.955259 22 C 7.085181 5.388922 5.041845 1.300434 8.874879 23 C 9.194631 7.251487 7.177758 2.308169 7.766581 24 C 9.301625 7.561642 7.250210 1.377876 6.863508 25 C 10.628352 8.973993 8.577686 2.459861 5.388407 26 C 11.808482 10.036438 9.746194 3.743108 4.831444 27 C 13.042382 11.338030 10.981261 4.881174 3.508998 28 C 13.212700 11.681920 11.180687 5.072630 2.595989 29 C 12.179972 10.794253 10.188496 4.225084 3.509226 30 C 10.852231 9.419771 8.847009 2.838741 4.832686 31 C 14.573827 13.090448 12.553252 6.477042 1.158032 32 H 2.151788 2.100872 3.128989 8.564555 16.168065 33 H 2.153095 3.226285 2.128820 7.334002 14.511123 34 H 5.897469 4.200835 4.476118 4.095761 11.190803 35 H 7.401830 6.848968 6.548146 5.492758 10.938646 36 H 6.015824 4.868331 4.027366 2.570665 9.722535 37 H 10.054402 8.028773 8.069395 3.351700 7.732239 38 H 11.851383 9.951233 9.796966 4.099477 5.634630 39 H 13.955139 12.179216 11.887832 5.847114 3.488653 40 H 12.498390 11.270033 10.563706 4.858506 3.489132 41 H 10.072607 8.790502 8.116136 2.463629 5.650709 42 H 3.932006 3.305298 2.070183 4.945755 12.132656 43 H 4.146390 2.796536 2.086435 5.127382 12.455919 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622938 1.516485 0.000000 15 C 4.630108 4.123112 2.682687 1.560917 0.000000 16 C 5.026366 5.057852 3.890885 2.586393 1.481512 17 C 5.718671 5.738917 4.980603 3.820032 2.454177 18 C 6.263310 5.854227 5.294640 4.365500 2.817863 19 C 5.706693 4.907829 4.480993 3.867426 2.423212 20 C 4.783560 3.852573 3.153216 2.665953 1.471819 21 C 5.471937 4.789801 2.596758 1.469773 1.577297 22 C 6.610771 6.175807 3.881187 2.616044 2.671873 23 C 8.507169 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036745 4.829443 4.723227 25 C 10.196537 9.648346 7.316208 6.184789 5.964146 26 C 11.282957 10.874027 8.501209 7.331721 7.179672 27 C 12.574825 12.065554 9.705581 8.582970 8.358324 28 C 12.881609 12.164924 9.877397 8.846295 8.505742 29 C 11.952930 11.092630 8.887677 7.932442 7.518622 30 C 10.587773 9.787958 7.558016 6.561095 6.185811 31 C 14.280592 13.503622 11.239727 10.244322 9.867780 32 H 1.080353 3.137429 4.463951 4.873964 5.392497 33 H 3.152730 1.080371 2.872463 4.071850 4.445289 34 H 5.138935 5.500015 4.171089 2.766598 2.224218 35 H 7.325759 6.901747 6.326231 5.358700 3.800649 36 H 5.939816 4.879371 2.758617 2.181506 2.210483 37 H 9.279997 9.329181 7.023210 5.722601 5.843348 38 H 11.212615 10.992053 8.604569 7.386513 7.348302 39 H 13.428726 13.007902 10.624310 9.478386 9.295623 40 H 12.381704 11.370643 9.270411 8.414737 7.923637 41 H 9.910428 8.972954 6.840129 5.934847 5.484552 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638048 2.650376 22 C 3.088538 4.138914 4.660747 4.591248 3.875164 23 C 4.716132 5.576578 6.321876 6.624569 6.135219 24 C 4.820732 5.567690 6.005775 6.185753 5.770138 25 C 6.076213 6.648038 6.898144 7.102421 6.836072 26 C 7.139634 7.692918 8.056914 8.377274 8.136104 27 C 8.347985 8.798268 9.029028 9.349026 9.199448 28 C 8.633295 8.990302 8.995456 9.219098 9.149648 29 C 7.788579 8.125483 7.983869 8.086977 8.024932 30 C 6.478510 6.915750 6.870100 6.947111 6.785847 31 C 9.999308 10.284453 10.206291 10.434100 10.433160 32 H 5.544818 6.156201 6.826751 6.427179 5.617199 33 H 5.554152 6.156233 6.029363 4.912743 3.902694 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390945 4.382293 3.706262 2.727273 37 H 5.538497 6.342305 7.177158 7.585980 7.140528 38 H 7.183832 7.806522 8.354337 8.744148 8.444150 39 H 9.205637 9.653422 9.956275 10.337820 10.192221 40 H 8.290976 8.543935 8.222307 8.238395 8.248194 41 H 5.939555 6.357860 6.163059 6.097844 5.930496 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864388 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401423 27 C 7.285682 5.975240 4.404353 3.778543 2.422139 28 C 7.450709 6.306153 5.207724 4.267537 2.792419 29 C 6.488255 5.517874 4.955799 3.765195 2.422334 30 C 5.126350 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726765 6.621533 5.705482 4.230375 32 H 6.297337 7.325365 9.051908 9.463127 10.891670 33 H 5.004943 6.456875 8.791503 8.601568 9.775759 34 H 2.958421 3.054225 4.257366 4.664333 6.007890 35 H 4.882092 5.286719 6.702717 6.299730 7.006808 36 H 1.085501 2.132712 4.487613 3.914821 4.949140 37 H 4.931510 3.482868 1.080120 2.213077 2.945960 38 H 6.298317 4.843652 2.718543 2.735318 2.162842 39 H 8.231110 6.870132 5.065362 4.654247 3.406312 40 H 6.949330 6.155246 5.899435 4.635147 3.406689 41 H 4.468838 3.733016 4.043201 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201775 7.348568 43 H 3.087650 4.117418 6.093170 6.141813 7.421076 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915073 13.234429 13.614934 12.740929 11.365926 33 H 11.059552 12.181583 12.161575 11.015685 9.766438 34 H 6.925261 8.205042 8.662664 7.960908 6.634050 35 H 8.108837 8.964844 8.855011 7.867136 6.880801 36 H 6.273115 7.337232 7.316504 6.226977 4.935285 37 H 2.908849 4.244464 5.283937 5.315338 4.317332 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615710 9.730545 9.748894 8.657775 7.388430 43 H 8.523870 9.739742 9.983870 9.070050 7.753017 31 32 33 34 35 31 C 0.000000 32 H 15.027346 0.000000 33 H 13.451859 4.168926 0.000000 34 H 10.058769 5.528105 6.131058 0.000000 35 H 9.979541 7.856258 7.020228 4.186049 0.000000 36 H 8.635678 6.862986 4.858763 3.969439 5.130724 37 H 6.626194 9.746406 9.768495 4.951867 7.500194 38 H 4.586269 11.770383 11.275339 6.808547 8.466375 39 H 2.674212 14.048099 13.162834 8.982034 9.872177 40 H 2.674194 13.215017 11.195953 8.583415 8.043785 41 H 4.599858 10.737629 8.880347 6.245670 6.217304 42 H 11.057516 5.194269 2.568165 4.799992 6.248266 43 H 11.346353 4.809671 3.514613 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626500 2.240988 0.000000 39 H 8.338395 4.694444 2.459315 0.000000 40 H 6.546123 6.338415 4.959185 4.301993 0.000000 41 H 4.126970 4.792738 4.296607 4.958212 2.482294 42 H 2.485797 7.482426 8.850126 10.701348 8.920649 43 H 3.242064 6.968855 8.560504 10.613170 9.504439 41 42 43 41 H 0.000000 42 H 6.565457 0.000000 43 H 7.117873 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049873806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000021 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2917 957. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3212 3089. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000142 -0.000001044 2 9 0.000000191 0.000001429 -0.000000073 3 9 0.000000331 0.000001317 0.000000963 4 8 0.000000064 0.000000869 -0.000000843 5 1 0.000000128 0.000001249 -0.000000908 6 7 0.000000402 0.000002523 0.000000158 7 7 0.000000205 0.000001932 -0.000000501 8 7 0.000000263 0.000001603 -0.000000072 9 7 -0.000000092 -0.000000738 -0.000000024 10 7 -0.000000500 -0.000003713 0.000000560 11 6 0.000000316 0.000002405 -0.000000415 12 6 0.000000363 0.000001998 0.000000443 13 6 0.000000131 0.000000967 0.000000005 14 6 0.000000124 0.000000838 -0.000000200 15 6 0.000000128 0.000000702 0.000000186 16 6 0.000000121 0.000001068 -0.000000136 17 6 0.000000309 0.000001363 0.000000202 18 6 0.000000238 0.000001177 0.000000884 19 6 0.000000117 0.000001242 0.000001090 20 6 0.000000233 0.000001099 0.000000871 21 6 0.000000021 0.000000256 0.000000097 22 6 -0.000000033 -0.000000191 -0.000000295 23 6 -0.000000169 -0.000000830 -0.000000979 24 6 -0.000000187 -0.000001025 -0.000000444 25 6 -0.000000250 -0.000001618 -0.000000165 26 6 -0.000000362 -0.000001981 -0.000000612 27 6 -0.000000457 -0.000002710 -0.000000458 28 6 -0.000000371 -0.000002729 0.000000107 29 6 -0.000000200 -0.000002243 0.000000542 30 6 -0.000000215 -0.000001805 0.000000382 31 6 -0.000000565 -0.000003109 0.000000770 32 1 0.000000389 0.000002805 -0.000000719 33 1 0.000000346 0.000001855 0.000000795 34 1 0.000000123 0.000001007 -0.000000599 35 1 0.000000285 0.000001105 0.000001062 36 1 0.000000030 0.000000072 0.000000449 37 1 -0.000000245 -0.000001017 -0.000001380 38 1 -0.000000428 -0.000001904 -0.000001068 39 1 -0.000000545 -0.000002852 -0.000000676 40 1 -0.000000255 -0.000002390 0.000001132 41 1 -0.000000153 -0.000001473 0.000000749 42 1 0.000000168 0.000000825 0.000000463 43 1 0.000000104 0.000000763 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000060 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 68 90 93 113 DE= 3.96D-11 DEPred=-9.50D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00068 0.00227 0.00258 0.00757 Eigenvalues --- 0.00869 0.01235 0.01547 0.01590 0.01765 Eigenvalues --- 0.01792 0.01851 0.01911 0.01996 0.02037 Eigenvalues --- 0.02078 0.02095 0.02149 0.02166 0.02182 Eigenvalues --- 0.02195 0.02206 0.02229 0.02254 0.02395 Eigenvalues --- 0.02474 0.02512 0.02545 0.02720 0.02841 Eigenvalues --- 0.03166 0.03480 0.04200 0.05075 0.05719 Eigenvalues --- 0.05761 0.05924 0.06640 0.06717 0.07413 Eigenvalues --- 0.07670 0.08074 0.08847 0.09187 0.12192 Eigenvalues --- 0.13170 0.13557 0.15402 0.15838 0.15869 Eigenvalues --- 0.15943 0.16003 0.16011 0.16062 0.16150 Eigenvalues --- 0.16344 0.16874 0.17712 0.19393 0.20961 Eigenvalues --- 0.21940 0.22085 0.22787 0.22861 0.23573 Eigenvalues --- 0.23912 0.24388 0.24658 0.24816 0.24924 Eigenvalues --- 0.25428 0.25956 0.27217 0.27743 0.28857 Eigenvalues --- 0.29576 0.30287 0.30425 0.31814 0.32441 Eigenvalues --- 0.33201 0.33572 0.34069 0.34392 0.35014 Eigenvalues --- 0.35030 0.35269 0.35387 0.35425 0.35431 Eigenvalues --- 0.35472 0.35587 0.35681 0.35774 0.35983 Eigenvalues --- 0.36188 0.36580 0.39281 0.40120 0.41487 Eigenvalues --- 0.42543 0.43184 0.45646 0.45941 0.46481 Eigenvalues --- 0.46770 0.47517 0.48133 0.48908 0.49865 Eigenvalues --- 0.50148 0.51699 0.52223 0.52265 0.53628 Eigenvalues --- 0.55326 0.56432 0.57667 0.59663 0.61351 Eigenvalues --- 0.64833 0.68602 1.29720 Eigenvalue 1 is 6.86D-07 Eigenvector: D87 D85 D88 D86 D75 1 0.38610 0.38026 0.37565 0.36981 -0.25521 D76 D79 D80 D77 D78 1 -0.25190 -0.23278 -0.22948 -0.22830 -0.22499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.15448849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14050 0.85950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 -0.00000 -0.00001 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 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2.11658 A59 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 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-0.00000 -0.00000 -0.86412 D37 2.91928 0.00000 0.00000 -0.00001 -0.00001 2.91928 D38 1.61521 -0.00000 -0.00000 -0.00001 -0.00001 1.61520 D39 -0.03993 0.00000 -0.00000 0.00000 0.00000 -0.03992 D40 -2.56012 0.00000 -0.00000 0.00001 0.00001 -2.56012 D41 2.45096 0.00000 -0.00000 0.00001 0.00000 2.45096 D42 -0.06924 0.00000 -0.00000 0.00001 0.00001 -0.06923 D43 0.07406 -0.00000 0.00000 -0.00001 -0.00001 0.07405 D44 2.66947 -0.00000 0.00000 -0.00000 -0.00000 2.66946 D45 -2.39735 -0.00000 0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 0.00000 0.00000 0.00000 0.00000 0.19806 D47 -2.87008 -0.00000 -0.00000 -0.00000 -0.00000 -2.87008 D48 0.28660 -0.00000 -0.00000 0.00000 -0.00000 0.28659 D49 -0.28106 -0.00000 -0.00000 -0.00001 -0.00001 -0.28107 D50 2.87561 -0.00000 -0.00000 -0.00000 -0.00001 2.87560 D51 2.29942 -0.00000 -0.00000 -0.00000 -0.00001 2.29942 D52 -0.82709 -0.00000 -0.00000 -0.00000 -0.00000 -0.82710 D53 0.06213 -0.00000 0.00001 0.00001 0.00001 0.06214 D54 3.06653 -0.00000 0.00000 -0.00000 0.00000 3.06653 D55 -2.48426 0.00000 0.00000 0.00001 0.00002 -2.48425 D56 0.52014 -0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00001 0.00001 0.00002 1.22943 D58 -2.04937 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 -0.00000 0.00000 0.00001 0.00001 0.50802 D69 0.50609 0.00000 0.00000 0.00000 0.00000 0.50609 D70 -2.43534 0.00000 -0.00000 0.00001 0.00001 -2.43533 D71 -0.27035 -0.00000 0.00000 -0.00001 -0.00001 -0.27035 D72 2.65605 0.00000 0.00000 -0.00002 -0.00002 2.65603 D73 2.74674 -0.00000 -0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 0.00000 -0.00000 0.00001 0.00000 -0.25209 D75 -0.11271 -0.00000 -0.00000 0.00004 0.00004 -0.11267 D76 3.01564 0.00000 -0.00000 0.00004 0.00004 3.01568 D77 1.20685 -0.00000 -0.00000 0.00004 0.00003 1.20689 D78 -1.94798 -0.00000 -0.00000 0.00004 0.00003 -1.94795 D79 -2.73001 -0.00000 -0.00000 0.00004 0.00004 -2.72997 D80 0.39834 -0.00000 -0.00000 0.00004 0.00003 0.39838 D81 0.00815 0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 -0.00000 -0.00000 0.00001 0.00000 -3.13249 D84 0.00316 -0.00000 -0.00000 0.00000 -0.00000 0.00316 D85 -3.06020 -0.00000 -0.00002 0.00002 -0.00000 -3.06020 D86 0.08272 -0.00000 -0.00002 0.00002 0.00000 0.08272 D87 0.08759 -0.00000 -0.00002 0.00003 0.00000 0.08759 D88 -3.05268 -0.00000 -0.00002 0.00003 0.00000 -3.05268 D89 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D90 0.01177 -0.00000 -0.00000 0.00000 0.00000 0.01177 D91 0.00483 0.00000 -0.00000 0.00000 0.00000 0.00483 D92 -3.13113 -0.00000 -0.00000 0.00000 -0.00000 -3.13113 D93 3.13655 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00246 -0.00000 0.00000 -0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D100 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D101 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 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 0.000042 0.000004 NO Predicted change in Energy=-1.933432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647055 5.300894 7.296920 2 9 0 -1.111852 7.920860 3.842976 3 9 0 3.888521 9.620320 3.883612 4 8 0 3.115326 5.624538 4.903753 5 1 0 3.257245 5.387644 3.965613 6 7 0 5.255981 7.457459 0.950093 7 7 0 4.349305 6.053448 2.457842 8 7 0 4.951155 7.088704 3.081978 9 7 0 2.054287 7.542675 8.479326 10 7 0 -0.391103 9.413535 15.446457 11 6 0 4.555356 6.320527 1.180805 12 6 0 5.483245 7.914978 2.169668 13 6 0 4.939558 7.173748 4.534385 14 6 0 3.539863 6.927045 5.063269 15 6 0 2.419493 8.005366 4.927448 16 6 0 1.063629 7.509115 4.595411 17 6 0 0.117118 8.359803 4.155156 18 6 0 0.345498 9.791145 4.256706 19 6 0 1.633100 10.179852 4.202793 20 6 0 2.658687 9.344418 4.365326 21 6 0 3.075583 7.577836 6.296618 22 6 0 2.296339 6.917797 7.364845 23 6 0 1.009239 5.522515 8.872359 24 6 0 1.323841 6.764990 9.351220 25 6 0 0.953317 7.318347 10.667581 26 6 0 0.295758 6.536098 11.626586 27 6 0 -0.053236 7.070085 12.856640 28 6 0 0.257684 8.404756 13.144154 29 6 0 0.917593 9.195914 12.197669 30 6 0 1.260919 8.651199 10.969345 31 6 0 -0.101725 8.963492 14.419441 32 1 0 4.187215 5.673324 0.398012 33 1 0 6.011057 8.818783 2.437532 34 1 0 0.834604 6.458308 4.722797 35 1 0 -0.486002 10.427061 4.555433 36 1 0 3.702783 8.371891 6.689567 37 1 0 0.445333 4.733752 9.348301 38 1 0 0.056370 5.499074 11.418329 39 1 0 -0.561624 6.461254 13.595603 40 1 0 1.156097 10.228388 12.427146 41 1 0 1.771467 9.254505 10.228362 42 1 0 5.326038 8.148714 4.820224 43 1 0 5.584882 6.391846 4.943695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138631 0.000000 3 F 5.944096 5.281435 0.000000 4 O 2.826271 4.926193 4.195807 0.000000 5 H 3.701059 5.051854 4.280278 0.977940 0.000000 6 N 7.612972 7.009481 3.892744 4.855249 4.168027 7 N 5.593314 5.935491 3.868814 2.772931 1.977186 8 N 5.646156 6.166982 2.860226 2.972023 2.558075 9 N 2.567003 5.627007 5.366713 4.194016 5.144402 10 N 9.353227 11.721277 12.331152 11.738830 12.701496 11 C 6.848703 6.462621 4.317230 4.051967 3.211000 12 C 6.916538 6.804065 2.896366 4.281166 3.816793 13 C 4.688257 6.136431 2.741149 2.421633 2.518699 14 C 3.349072 4.910727 2.960892 1.379204 1.911668 15 C 3.677666 3.695081 2.419858 2.480542 2.911945 16 C 3.537623 2.338464 3.597757 2.802885 3.115964 17 C 4.644170 1.341826 3.985739 4.126902 4.327823 18 C 5.576675 2.406867 3.566706 5.044921 5.287137 19 C 5.777373 3.573132 2.345608 4.841408 5.065507 20 C 5.095854 4.064029 1.349319 3.786283 4.021704 21 C 2.868058 4.865454 3.264232 2.399380 3.203674 22 C 1.743720 5.002547 4.685900 2.898316 3.849609 23 C 1.714040 5.962028 7.068936 4.493978 5.398877 24 C 2.543264 6.132650 6.680212 4.928490 5.885567 25 C 3.989078 7.155640 7.741882 6.384746 7.345207 26 C 4.700823 8.030163 9.076012 7.346930 8.293361 27 C 6.077130 9.115406 10.127011 8.682038 9.635364 28 C 6.764204 9.413910 10.020888 9.154230 10.116617 29 C 6.302431 8.691681 8.839121 8.413439 9.367157 30 C 4.986016 7.546429 7.619127 7.027867 7.980499 31 C 8.197754 10.675630 11.285264 10.585195 11.547809 32 H 7.361117 6.708152 5.274221 4.631742 3.697869 33 H 7.418471 7.315557 2.690496 4.966962 4.657385 34 H 2.936970 2.588790 4.475373 2.435079 2.754785 35 H 6.192195 2.679614 4.498737 6.012913 6.305197 36 H 3.745119 5.611348 3.076760 3.328992 4.064992 37 H 2.444167 6.549129 8.099192 5.260833 6.108007 38 H 4.422168 8.038394 9.404361 7.198101 8.111781 39 H 6.774814 9.876585 11.140298 9.474613 10.415042 40 H 7.130250 9.173673 8.990432 9.035234 9.972220 41 H 4.923400 7.131991 6.698626 6.582862 7.508806 42 H 5.270580 6.515625 2.260380 3.356441 3.554402 43 H 4.715328 6.956703 3.797954 2.586323 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182143 6.613862 6.142419 0.000000 10 N 15.679935 14.229046 13.668391 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412430 12 C 1.322247 2.198672 1.340954 7.190837 14.595436 13 C 3.609400 2.432181 1.454942 4.901373 12.349328 14 C 4.488276 2.864719 2.437908 3.775630 11.377422 15 C 4.915814 3.692304 3.264253 3.600458 10.978704 16 C 5.555792 4.181367 4.192861 4.008407 11.112527 17 C 6.123281 5.109946 5.112271 4.808198 11.351745 18 C 6.363382 5.765133 5.467655 5.079970 11.220325 19 C 5.578240 5.239259 4.671287 5.041908 11.450092 20 C 4.687257 4.162592 3.462751 4.531730 11.493366 21 C 5.775289 4.322306 3.753790 2.410082 9.955262 22 C 7.085179 5.388919 5.041846 1.300434 8.874880 23 C 9.194625 7.251479 7.177755 2.308169 7.766580 24 C 9.301623 7.561639 7.250214 1.377877 6.863507 25 C 10.628352 8.973991 8.577694 2.459861 5.388407 26 C 11.808481 10.036436 9.746200 3.743109 4.831443 27 C 13.042381 11.338029 10.981270 4.881175 3.508997 28 C 13.212701 11.681921 11.180700 5.072631 2.595989 29 C 12.179976 10.794256 10.188513 4.225085 3.509226 30 C 10.852233 9.419773 8.847023 2.838742 4.832687 31 C 14.573830 13.090450 12.553268 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564548 16.168051 33 H 2.153095 3.226285 2.128821 7.334014 14.511151 34 H 5.897473 4.200840 4.476124 4.095728 11.190737 35 H 7.401851 6.848984 6.548159 5.492694 10.938493 36 H 6.015827 4.868333 4.027370 2.570676 9.722553 37 H 10.054394 8.028762 8.069390 3.351701 7.732237 38 H 11.851380 9.951228 9.796969 4.099477 5.634629 39 H 13.955138 12.179213 11.887840 5.847114 3.488653 40 H 12.498395 11.270037 10.563724 4.858507 3.489133 41 H 10.072611 8.790506 8.116152 2.463631 5.650709 42 H 3.932004 3.305298 2.070183 4.945773 12.132696 43 H 4.146392 2.796539 2.086435 5.127396 12.455963 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481681 2.537105 0.000000 14 C 4.058648 3.622936 1.516485 0.000000 15 C 4.630111 4.123117 2.682687 1.560914 0.000000 16 C 5.026374 5.057860 3.890889 2.586393 1.481513 17 C 5.718686 5.738932 4.980609 3.820032 2.454178 18 C 6.263327 5.854244 5.294644 4.365499 2.817864 19 C 5.706697 4.907837 4.480991 3.867417 2.423206 20 C 4.783561 3.852576 3.153215 2.665950 1.471821 21 C 5.471938 4.789804 2.596759 1.469774 1.577296 22 C 6.610768 6.175808 3.881188 2.616045 2.671868 23 C 8.507160 8.406347 6.082104 4.783924 4.869875 24 C 8.797496 8.378413 6.036753 4.829445 4.723214 25 C 10.196532 9.648354 7.316223 6.184792 5.964126 26 C 11.282951 10.874034 8.501222 7.331724 7.179655 27 C 12.574819 12.065563 9.705599 8.582974 8.358302 28 C 12.881604 12.164937 9.877421 8.846300 8.505715 29 C 11.952927 11.092645 8.887703 7.932448 7.518591 30 C 10.587770 9.787971 7.558039 6.561100 6.185784 31 C 14.280588 13.503637 11.239753 10.244328 9.867750 32 H 1.080353 3.137431 4.463952 4.873962 5.392499 33 H 3.152731 1.080371 2.872463 4.071851 4.445297 34 H 5.138939 5.500020 4.171091 2.766598 2.224218 35 H 7.325779 6.901764 6.326230 5.358694 3.800646 36 H 5.939818 4.879375 2.758617 2.181506 2.210483 37 H 9.279987 9.329176 7.023206 5.722600 5.843347 38 H 11.212608 10.992056 8.604577 7.386516 7.348291 39 H 13.428719 13.007910 10.624326 9.478390 9.295603 40 H 12.381702 11.370661 9.270441 8.414743 7.923602 41 H 9.910427 8.972969 6.840155 5.934853 5.484521 42 H 4.145068 2.665481 1.087028 2.177606 2.912052 43 H 3.901840 3.166305 1.093320 2.117271 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758855 2.369187 1.346075 0.000000 20 C 2.442434 2.733717 2.358432 1.332740 0.000000 21 C 2.635676 3.734949 4.063661 3.638042 2.650378 22 C 3.088527 4.138900 4.660733 4.591237 3.875165 23 C 4.716124 5.576566 6.321867 6.624562 6.135223 24 C 4.820701 5.567647 6.005734 6.185727 5.770130 25 C 6.076168 6.647973 6.898079 7.102380 6.836057 26 C 7.139594 7.692859 8.056856 8.377238 8.136091 27 C 8.347936 8.798194 9.028954 9.348980 9.199430 28 C 8.633234 8.990210 8.995360 9.219038 9.149623 29 C 7.788514 8.125384 7.983763 8.086910 8.024902 30 C 6.478451 6.915661 6.870007 6.947052 6.785822 31 C 9.999242 10.284352 10.206184 10.434033 10.433130 32 H 5.544824 6.156215 6.826768 6.427181 5.617198 33 H 5.554162 6.156250 6.029382 4.912756 3.902701 34 H 1.082994 2.110138 3.400627 3.841600 3.432885 35 H 3.304144 2.190327 1.088586 2.162420 3.331265 36 H 3.477787 4.390942 4.382288 3.706259 2.727277 37 H 5.538492 6.342297 7.177153 7.585977 7.140534 38 H 7.183805 7.806481 8.354299 8.744125 8.444144 39 H 9.205591 9.653352 9.956205 10.337778 10.192205 40 H 8.290904 8.543823 8.222186 8.238317 8.248159 41 H 5.939492 6.357767 6.162957 6.097778 5.930467 42 H 4.315988 5.255446 5.274553 4.259640 2.958277 43 H 4.670259 5.864391 6.283178 5.523994 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424054 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865867 3.587787 2.539874 1.475228 0.000000 26 C 6.100917 4.723394 3.020293 2.507316 1.401423 27 C 7.285684 5.975240 4.404352 3.778543 2.422139 28 C 7.450711 6.306153 5.207723 4.267537 2.792419 29 C 6.488258 5.517874 4.955799 3.765196 2.422334 30 C 5.126353 4.131489 3.774832 2.485975 1.400777 31 C 8.831511 7.726766 6.621532 5.705481 4.230375 32 H 6.297336 7.325359 9.051896 9.463117 10.891659 33 H 5.004948 6.456880 8.791505 8.601578 9.775774 34 H 2.958419 3.054214 4.257354 4.664301 6.007846 35 H 4.882079 5.286696 6.702698 6.299673 7.006718 36 H 1.085501 2.132715 4.487616 3.914830 4.949153 37 H 4.931510 3.482869 1.080120 2.213078 2.945959 38 H 6.298319 4.843652 2.718543 2.735318 2.162843 39 H 8.231112 6.870133 5.065360 4.654247 3.406312 40 H 6.949333 6.155246 5.899434 4.635147 3.406689 41 H 4.468842 3.733018 4.043202 2.677206 2.147322 42 H 2.751398 4.143589 6.476996 6.201790 7.348591 43 H 3.087646 4.117415 6.093163 6.141822 7.421096 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915061 13.234416 13.614921 12.740917 11.365916 33 H 11.059566 12.181601 12.161598 11.015710 9.766460 34 H 6.925222 8.204994 8.662606 7.960847 6.633994 35 H 8.108757 8.964742 8.854881 7.866992 6.880675 36 H 6.273125 7.337244 7.316521 6.226996 4.935303 37 H 2.908849 4.244462 5.283936 5.315337 4.317332 38 H 1.084479 2.132797 3.385555 3.875009 3.404176 39 H 2.148891 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393442 2.147254 1.083371 42 H 8.615730 9.730571 9.748927 8.657812 7.388463 43 H 8.523888 9.739767 9.983905 9.070089 7.753051 31 32 33 34 35 31 C 0.000000 32 H 15.027332 0.000000 33 H 13.451885 4.168927 0.000000 34 H 10.058706 5.528107 6.131065 0.000000 35 H 9.979397 7.856280 7.020245 4.186050 0.000000 36 H 8.635695 6.862988 4.858770 3.969438 5.130709 37 H 6.626193 9.746392 9.768495 4.951860 7.500182 38 H 4.586268 11.770371 11.275349 6.808519 8.466319 39 H 2.674212 14.048085 13.162850 8.981989 9.872082 40 H 2.674195 13.215005 11.195983 8.583348 8.043620 41 H 4.599857 10.737620 8.880372 6.245612 6.217168 42 H 11.057552 5.194269 2.568163 4.799995 6.248263 43 H 11.346393 4.809675 3.514613 4.755876 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626507 2.240988 0.000000 39 H 8.338407 4.694443 2.459314 0.000000 40 H 6.546145 6.338414 4.959185 4.301994 0.000000 41 H 4.126992 4.792738 4.296607 4.958212 2.482294 42 H 2.485802 7.482429 8.850141 10.701372 8.920691 43 H 3.242058 6.968845 8.560512 10.613192 9.504485 41 42 43 41 H 0.000000 42 H 6.565494 0.000000 43 H 7.117911 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277851 0.0637786 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062274716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000034 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2995 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2029 722. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000318 -0.000000298 -0.000001218 2 9 0.000000334 0.000001543 0.000000048 3 9 0.000000439 0.000001573 0.000000894 4 8 0.000000267 0.000001359 -0.000000343 5 1 0.000000225 0.000001277 -0.000001098 6 7 0.000000666 0.000002826 -0.000000041 7 7 0.000000192 0.000001855 -0.000000523 8 7 0.000000134 0.000001666 0.000000182 9 7 -0.000000071 -0.000000785 0.000000157 10 7 -0.000000393 -0.000003664 0.000000591 11 6 0.000000536 0.000002793 0.000000087 12 6 0.000000166 0.000001390 -0.000000294 13 6 0.000000110 0.000000990 -0.000000100 14 6 -0.000000264 -0.000000456 -0.000000045 15 6 0.000000427 0.000001671 -0.000000383 16 6 0.000000092 0.000001013 -0.000000072 17 6 0.000000152 0.000001175 0.000000181 18 6 0.000000344 0.000000660 0.000000854 19 6 0.000000517 0.000002478 0.000001072 20 6 -0.000000529 -0.000000043 0.000001127 21 6 0.000000017 0.000000198 0.000000038 22 6 0.000000005 -0.000000301 -0.000000036 23 6 0.000000015 -0.000000734 -0.000001163 24 6 -0.000000223 -0.000000805 -0.000000384 25 6 -0.000000304 -0.000001585 -0.000000206 26 6 -0.000000238 -0.000001920 -0.000000880 27 6 -0.000000423 -0.000002301 -0.000000245 28 6 -0.000000330 -0.000002747 0.000000209 29 6 -0.000000339 -0.000002332 0.000000639 30 6 -0.000000257 -0.000002025 0.000000363 31 6 -0.000000704 -0.000003298 0.000000650 32 1 0.000000442 0.000002835 -0.000000719 33 1 0.000000261 0.000001902 0.000000837 34 1 0.000000110 0.000001044 -0.000000636 35 1 0.000000157 0.000001112 0.000000971 36 1 -0.000000047 0.000000122 0.000000602 37 1 -0.000000225 -0.000001043 -0.000001344 38 1 -0.000000327 -0.000001927 -0.000001096 39 1 -0.000000476 -0.000002822 -0.000000629 40 1 -0.000000309 -0.000002437 0.000001153 41 1 -0.000000130 -0.000001457 0.000000613 42 1 0.000000051 0.000000807 0.000000499 43 1 0.000000249 0.000000692 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000155 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 32 43 68 90 93 114 DE= -2.73D-11 DEPred=-1.93D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00081 0.00221 0.00238 0.00370 Eigenvalues --- 0.00997 0.01144 0.01540 0.01586 0.01598 Eigenvalues --- 0.01774 0.01842 0.01877 0.01974 0.02032 Eigenvalues --- 0.02094 0.02114 0.02149 0.02164 0.02184 Eigenvalues --- 0.02194 0.02206 0.02226 0.02261 0.02362 Eigenvalues --- 0.02466 0.02490 0.02530 0.02716 0.02747 Eigenvalues --- 0.03004 0.03398 0.03948 0.05175 0.05612 Eigenvalues --- 0.05817 0.05921 0.06298 0.06719 0.07214 Eigenvalues --- 0.07453 0.08058 0.09082 0.09667 0.12323 Eigenvalues --- 0.12905 0.13213 0.15167 0.15535 0.15858 Eigenvalues --- 0.15926 0.16002 0.16006 0.16066 0.16125 Eigenvalues --- 0.16387 0.16885 0.17718 0.19286 0.20960 Eigenvalues --- 0.21819 0.22001 0.22550 0.22848 0.23586 Eigenvalues --- 0.23762 0.24292 0.24447 0.24683 0.24820 Eigenvalues --- 0.25292 0.25936 0.27311 0.27852 0.28473 Eigenvalues --- 0.29176 0.30283 0.30459 0.31945 0.32171 Eigenvalues --- 0.32957 0.33516 0.33950 0.34323 0.34944 Eigenvalues --- 0.35011 0.35240 0.35259 0.35405 0.35425 Eigenvalues --- 0.35471 0.35525 0.35683 0.35773 0.35957 Eigenvalues --- 0.36100 0.36305 0.38772 0.39746 0.41459 Eigenvalues --- 0.42535 0.43084 0.45134 0.45311 0.45890 Eigenvalues --- 0.46361 0.47381 0.48034 0.48309 0.49759 Eigenvalues --- 0.49958 0.51571 0.52255 0.52392 0.53214 Eigenvalues --- 0.54440 0.55479 0.56773 0.59553 0.61103 Eigenvalues --- 0.64545 0.66930 1.29374 Eigenvalue 1 is 1.29D-06 Eigenvector: D87 D88 D85 D86 D42 1 0.48495 0.48120 0.46120 0.45746 0.09064 D23 D24 D25 D83 D92 1 0.08369 0.08177 0.08038 0.06249 0.05812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.01623035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03387 0.19990 0.76622 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97948 0.00000 0.00000 -0.00000 0.00000 1.97949 A22 2.00579 0.00000 -0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 0.00000 -0.00000 2.11736 A25 2.10852 -0.00000 0.00000 -0.00000 0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 -0.00000 2.03196 A27 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94753 -0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07651 0.00000 0.00000 -0.00000 0.00000 2.07652 A30 2.10660 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 0.00000 -0.00000 2.07426 A36 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A37 2.01752 0.00000 0.00001 0.00000 0.00001 2.01753 A38 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 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0.00000 -0.00000 0.00000 -0.86411 D37 2.91928 -0.00000 0.00001 0.00000 0.00001 2.91928 D38 1.61520 -0.00000 0.00001 -0.00000 0.00001 1.61520 D39 -0.03992 -0.00000 -0.00000 0.00000 -0.00000 -0.03992 D40 -2.56012 -0.00000 -0.00001 -0.00000 -0.00001 -2.56012 D41 2.45096 0.00000 -0.00000 0.00000 -0.00000 2.45096 D42 -0.06923 0.00000 -0.00001 -0.00000 -0.00001 -0.06924 D43 0.07405 0.00000 0.00001 -0.00000 0.00001 0.07406 D44 2.66946 -0.00000 0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 0.00000 -0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 -0.00000 0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 0.00000 -0.00000 -0.00000 -2.87008 D48 0.28659 -0.00000 -0.00000 -0.00000 -0.00000 0.28659 D49 -0.28107 0.00000 0.00001 0.00000 0.00001 -0.28107 D50 2.87560 0.00000 0.00000 0.00000 0.00000 2.87561 D51 2.29942 0.00000 0.00000 -0.00000 0.00000 2.29942 D52 -0.82710 0.00000 0.00000 -0.00000 0.00000 -0.82710 D53 0.06214 -0.00000 -0.00001 0.00000 -0.00001 0.06214 D54 3.06653 0.00000 0.00000 0.00000 0.00000 3.06653 D55 -2.48425 -0.00000 -0.00001 -0.00000 -0.00001 -2.48426 D56 0.52014 0.00000 -0.00000 -0.00000 -0.00000 0.52014 D57 1.22943 -0.00000 -0.00001 -0.00000 -0.00001 1.22942 D58 -2.04937 0.00000 -0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 -0.00000 0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00001 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00001 -0.00000 -0.00001 -2.83375 D68 0.50802 -0.00000 -0.00001 -0.00000 -0.00001 0.50800 D69 0.50609 0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43533 -0.00000 -0.00001 -0.00000 -0.00001 -2.43534 D71 -0.27035 0.00000 0.00001 -0.00000 0.00001 -0.27035 D72 2.65603 0.00000 0.00002 0.00000 0.00002 2.65605 D73 2.74673 0.00000 0.00001 0.00000 0.00001 2.74674 D74 -0.25209 -0.00000 -0.00001 0.00000 -0.00000 -0.25210 D75 -0.11267 -0.00000 -0.00004 0.00001 -0.00004 -0.11270 D76 3.01568 -0.00000 -0.00004 0.00001 -0.00004 3.01565 D77 1.20689 -0.00000 -0.00004 0.00001 -0.00003 1.20686 D78 -1.94795 -0.00000 -0.00004 0.00001 -0.00003 -1.94798 D79 -2.72997 -0.00000 -0.00004 0.00000 -0.00003 -2.73001 D80 0.39838 -0.00000 -0.00004 0.00000 -0.00003 0.39834 D81 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D83 -3.13249 -0.00000 -0.00000 0.00000 -0.00000 -3.13249 D84 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D85 -3.06020 0.00000 -0.00002 0.00000 -0.00002 -3.06021 D86 0.08272 -0.00000 -0.00002 0.00000 -0.00002 0.08270 D87 0.08759 -0.00000 -0.00002 0.00000 -0.00002 0.08757 D88 -3.05268 -0.00000 -0.00002 0.00000 -0.00002 -3.05270 D89 -3.13545 -0.00000 -0.00000 -0.00000 -0.00000 -3.13545 D90 0.01177 -0.00000 -0.00000 -0.00000 -0.00000 0.01177 D91 0.00483 -0.00000 -0.00000 -0.00000 -0.00000 0.00483 D92 -3.13113 0.00000 -0.00000 -0.00000 -0.00000 -3.13113 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00375 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 -0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 0.00000 0.00000 0.00000 3.13358 D100 -0.00531 -0.00000 0.00000 -0.00000 0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00214 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.659230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647000 5.300914 7.296904 2 9 0 -1.111852 7.920819 3.842907 3 9 0 3.888506 9.620332 3.883628 4 8 0 3.115329 5.624539 4.903763 5 1 0 3.257262 5.387640 3.965626 6 7 0 5.256010 7.457466 0.950114 7 7 0 4.349332 6.053450 2.457859 8 7 0 4.951162 7.088716 3.081997 9 7 0 2.054271 7.542680 8.479326 10 7 0 -0.391022 9.413517 15.446496 11 6 0 4.555396 6.320526 1.180823 12 6 0 5.483253 7.914993 2.169690 13 6 0 4.939551 7.173763 4.534404 14 6 0 3.539853 6.927050 5.063275 15 6 0 2.419475 8.005362 4.927430 16 6 0 1.063622 7.509096 4.595376 17 6 0 0.117111 8.359774 4.155102 18 6 0 0.345476 9.791118 4.256647 19 6 0 1.633074 10.179845 4.202759 20 6 0 2.658662 9.344415 4.365311 21 6 0 3.075552 7.577846 6.296613 22 6 0 2.296308 6.917808 7.364839 23 6 0 1.009197 5.522533 8.872348 24 6 0 1.323819 6.764999 9.351218 25 6 0 0.953314 7.318350 10.667587 26 6 0 0.295729 6.536111 11.626581 27 6 0 -0.053244 7.070093 12.856644 28 6 0 0.257722 8.404749 13.144177 29 6 0 0.917656 9.195897 12.197701 30 6 0 1.260961 8.651188 10.969369 31 6 0 -0.101665 8.963478 14.419473 32 1 0 4.187272 5.673315 0.398029 33 1 0 6.011050 8.818806 2.437556 34 1 0 0.834603 6.458288 4.722764 35 1 0 -0.486041 10.427026 4.555347 36 1 0 3.702739 8.371910 6.689563 37 1 0 0.445285 4.733772 9.348289 38 1 0 0.056304 5.499099 11.418310 39 1 0 -0.561652 6.461269 13.595599 40 1 0 1.156195 10.228360 12.427193 41 1 0 1.771528 9.254486 10.228393 42 1 0 5.326019 8.148734 4.820245 43 1 0 5.584879 6.391868 4.943721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826277 4.926193 4.195812 0.000000 5 H 3.701064 5.051852 4.280289 0.977940 0.000000 6 N 7.612977 7.009466 3.892758 4.855253 4.168032 7 N 5.593323 5.935482 3.868826 2.772936 1.977190 8 N 5.646164 6.166970 2.860232 2.972025 2.558078 9 N 2.567003 5.627051 5.366702 4.194014 5.144402 10 N 9.353229 11.721392 12.331141 11.738827 12.701497 11 C 6.848709 6.462609 4.317246 4.051972 3.211006 12 C 6.916543 6.804050 2.896374 4.281168 3.816797 13 C 4.688268 6.136427 2.741150 2.421634 2.518699 14 C 3.349075 4.910727 2.960894 1.379202 1.911668 15 C 3.677657 3.695079 2.419855 2.480542 2.911945 16 C 3.537605 2.338463 3.597759 2.802884 3.115962 17 C 4.644148 1.341826 3.985740 4.126902 4.327821 18 C 5.576652 2.406865 3.566703 5.044920 5.287136 19 C 5.777361 3.573137 2.345607 4.841416 5.065516 20 C 5.095841 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865456 3.264221 2.399379 3.203673 22 C 1.743720 5.002558 4.685889 2.898315 3.849609 23 C 1.714040 5.962039 7.068925 4.493981 5.398881 24 C 2.543265 6.132692 6.680201 4.928490 5.885569 25 C 3.989079 7.155707 7.741871 6.384745 7.345209 26 C 4.700824 8.030211 9.076000 7.346930 8.293364 27 C 6.077131 9.115472 10.126999 8.682038 9.635366 28 C 6.764206 9.414008 10.020878 9.154228 10.116618 29 C 6.302432 8.691796 8.839112 8.413435 9.367157 30 C 4.986016 7.546532 7.619118 7.027863 7.980500 31 C 8.197756 10.675738 11.285254 10.585193 11.547810 32 H 7.361123 6.708142 5.274239 4.631747 3.697875 33 H 7.418474 7.315540 2.690494 4.966963 4.657387 34 H 2.936954 2.588790 4.475376 2.435079 2.754782 35 H 6.192175 2.679605 4.498735 6.012915 6.305196 36 H 3.745122 5.611348 3.076741 3.328991 4.064991 37 H 2.444167 6.549136 8.099182 5.260837 6.108012 38 H 4.422169 8.038411 9.404348 7.198103 8.111784 39 H 6.774815 9.876640 11.140285 9.474614 10.415044 40 H 7.130251 9.173808 8.990424 9.035229 9.972220 41 H 4.923400 7.132109 6.698618 6.582857 7.508805 42 H 5.270587 6.515621 2.260375 3.356439 3.554401 43 H 4.715352 6.956701 3.797954 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613862 6.142412 0.000000 10 N 15.679930 14.229044 13.668375 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412432 12 C 1.322247 2.198672 1.340954 7.190831 14.595420 13 C 3.609400 2.432180 1.454941 4.901362 12.349302 14 C 4.488277 2.864720 2.437907 3.775627 11.377416 15 C 4.915808 3.692301 3.264246 3.600474 10.978732 16 C 5.555783 4.181360 4.192852 4.008439 11.112588 17 C 6.123267 5.109937 5.112260 4.808237 11.351835 18 C 6.363367 5.765124 5.467644 5.080007 11.220416 19 C 5.578236 5.239262 4.671284 5.041932 11.450147 20 C 4.687256 4.162593 3.462749 4.531739 11.493390 21 C 5.775287 4.322306 3.753787 2.410080 9.955259 22 C 7.085180 5.388921 5.041845 1.300434 8.874880 23 C 9.194628 7.251486 7.177757 2.308168 7.766582 24 C 9.301623 7.561642 7.250210 1.377876 6.863508 25 C 10.628351 8.973992 8.577686 2.459861 5.388408 26 C 11.808481 10.036439 9.746196 3.743109 4.831444 27 C 13.042381 11.338031 10.981263 4.881175 3.508998 28 C 13.212698 11.681920 11.180688 5.072630 2.595989 29 C 12.179971 10.794252 10.188496 4.225084 3.509226 30 C 10.852229 9.419770 8.847008 2.838740 4.832687 31 C 14.573826 13.090449 12.553253 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168063 33 H 2.153095 3.226285 2.128820 7.334002 14.511124 34 H 5.897465 4.200834 4.476117 4.095760 11.190798 35 H 7.401834 6.848974 6.548149 5.492745 10.938618 36 H 6.015825 4.868332 4.027367 2.570665 9.722536 37 H 10.054399 8.028770 8.069394 3.351700 7.732241 38 H 11.851383 9.951234 9.796971 4.099478 5.634630 39 H 13.955139 12.179217 11.887836 5.847115 3.488654 40 H 12.498388 11.270031 10.563703 4.858505 3.489132 41 H 10.072605 8.790500 8.116133 2.463627 5.650709 42 H 3.932006 3.305298 2.070183 4.945757 12.132660 43 H 4.146390 2.796535 2.086435 5.127384 12.455925 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622937 1.516485 0.000000 15 C 4.630107 4.123110 2.682686 1.560916 0.000000 16 C 5.026366 5.057850 3.890886 2.586393 1.481512 17 C 5.718675 5.738918 4.980604 3.820032 2.454176 18 C 6.263316 5.854229 5.294640 4.365499 2.817862 19 C 5.706698 4.907831 4.480994 3.867425 2.423212 20 C 4.783562 3.852573 3.153216 2.665953 1.471819 21 C 5.471937 4.789800 2.596758 1.469773 1.577298 22 C 6.610770 6.175806 3.881187 2.616044 2.671873 23 C 8.507166 8.406347 6.082105 4.783924 4.869878 24 C 8.797500 8.378408 6.036746 4.829444 4.723226 25 C 10.196535 9.648346 7.316210 6.184789 5.964144 26 C 11.282955 10.874029 8.501215 7.331723 7.179667 27 C 12.574824 12.065556 9.705587 8.582971 8.358319 28 C 12.881607 12.164925 9.877400 8.846296 8.505740 29 C 11.952929 11.092628 8.887676 7.932441 7.518622 30 C 10.587772 9.787957 7.558014 6.561094 6.185813 31 C 14.280591 13.503623 11.239730 10.244323 9.867777 32 H 1.080353 3.137429 4.463951 4.873963 5.392496 33 H 3.152731 1.080371 2.872464 4.071849 4.445286 34 H 5.138932 5.500012 4.171089 2.766598 2.224218 35 H 7.325765 6.901749 6.326231 5.358699 3.800648 36 H 5.939816 4.879371 2.758618 2.181506 2.210484 37 H 9.279995 9.329179 7.023210 5.722601 5.843349 38 H 11.212614 10.992056 8.604578 7.386516 7.348296 39 H 13.428724 13.007905 10.624318 9.478388 9.295617 40 H 12.381703 11.370641 9.270408 8.414735 7.923638 41 H 9.910427 8.972951 6.840123 5.934845 5.484556 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166304 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734951 4.063662 3.638045 2.650376 22 C 3.088537 4.138910 4.660741 4.591244 3.875163 23 C 4.716131 5.576573 6.321870 6.624564 6.135218 24 C 4.820728 5.567682 6.005764 6.185746 5.770135 25 C 6.076207 6.648027 6.898129 7.102410 6.836068 26 C 7.139622 7.692896 8.056889 8.377257 8.136096 27 C 8.347973 8.798246 9.029002 9.349008 9.199440 28 C 8.633288 8.990287 8.995437 9.219084 9.149643 29 C 7.788578 8.125477 7.983859 8.086970 8.024929 30 C 6.478511 6.915747 6.870094 6.947106 6.785847 31 C 9.999300 10.284437 10.206270 10.434085 10.433154 32 H 5.544818 6.156206 6.826758 6.427185 5.617201 33 H 5.554149 6.156232 6.029362 4.912743 3.902692 34 H 1.082994 2.110139 3.400627 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390942 4.382288 3.706257 2.727271 37 H 5.538497 6.342301 7.177153 7.585977 7.140527 38 H 7.183816 7.806494 8.354308 8.744128 8.444141 39 H 9.205622 9.653395 9.956244 10.337799 10.192211 40 H 8.290978 8.543934 8.222303 8.238391 8.248194 41 H 5.939562 6.357867 6.163063 6.097846 5.930499 42 H 4.315985 5.255442 5.274549 4.259641 2.958278 43 H 4.670258 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723394 3.020294 2.507316 1.401423 27 C 7.285683 5.975241 4.404354 3.778543 2.422139 28 C 7.450709 6.306153 5.207725 4.267537 2.792419 29 C 6.488254 5.517873 4.955800 3.765195 2.422334 30 C 5.126349 4.131487 3.774833 2.485975 1.400777 31 C 8.831509 7.726766 6.621534 5.705482 4.230376 32 H 6.297337 7.325363 9.051905 9.463125 10.891668 33 H 5.004943 6.456874 8.791502 8.601568 9.775759 34 H 2.958423 3.054226 4.257367 4.664332 6.007888 35 H 4.882088 5.286712 6.702708 6.299716 7.006789 36 H 1.085501 2.132712 4.487613 3.914822 4.949141 37 H 4.931509 3.482868 1.080120 2.213078 2.945960 38 H 6.298319 4.843653 2.718543 2.735318 2.162842 39 H 8.231111 6.870133 5.065361 4.654247 3.406312 40 H 6.949329 6.155245 5.899435 4.635147 3.406689 41 H 4.468836 3.733015 4.043202 2.677205 2.147321 42 H 2.751395 4.143584 6.476992 6.201777 7.348571 43 H 3.087650 4.117418 6.093171 6.141815 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915070 13.234426 13.614932 12.740927 11.365925 33 H 11.059555 12.181586 12.161576 11.015684 9.766436 34 H 6.925253 8.205033 8.662661 7.960910 6.634053 35 H 8.108806 8.964811 8.854987 7.867123 6.880792 36 H 6.273118 7.337235 7.316505 6.226975 4.935283 37 H 2.908849 4.244464 5.283938 5.315340 4.317333 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615717 9.730552 9.748898 8.657775 7.388429 43 H 8.523880 9.739752 9.983875 9.070049 7.753015 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058765 5.528102 6.131054 0.000000 35 H 9.979515 7.856266 7.020228 4.186050 0.000000 36 H 8.635679 6.862987 4.858763 3.969440 5.130717 37 H 6.626196 9.746403 9.768494 4.951869 7.500187 38 H 4.586269 11.770380 11.275344 6.808533 8.466338 39 H 2.674212 14.048096 13.162838 8.982023 9.872138 40 H 2.674195 13.215016 11.195950 8.583419 8.043778 41 H 4.599858 10.737628 8.880344 6.245679 6.217308 42 H 11.057520 5.194269 2.568165 4.799992 6.248265 43 H 11.346359 4.809671 3.514614 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626506 2.240986 0.000000 39 H 8.338399 4.694444 2.459314 0.000000 40 H 6.546120 6.338417 4.959185 4.301993 0.000000 41 H 4.126964 4.792740 4.296607 4.958212 2.482294 42 H 2.485799 7.482427 8.850137 10.701357 8.920647 43 H 3.242065 6.968855 8.560519 10.613183 9.504434 41 42 43 41 H 0.000000 42 H 6.565452 0.000000 43 H 7.117864 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052397982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000017 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3065. 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 3.55D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000176 -0.000001056 2 9 0.000000179 0.000001445 -0.000000086 3 9 0.000000249 0.000001222 0.000001010 4 8 0.000000072 0.000000814 -0.000000798 5 1 0.000000131 0.000001307 -0.000000832 6 7 0.000000409 0.000002516 0.000000150 7 7 0.000000210 0.000001881 -0.000000539 8 7 0.000000287 0.000001608 -0.000000045 9 7 -0.000000133 -0.000000631 -0.000000052 10 7 -0.000000551 -0.000003676 0.000000663 11 6 0.000000394 0.000002512 -0.000000445 12 6 0.000000290 0.000002020 0.000000287 13 6 0.000000187 0.000000976 0.000000048 14 6 0.000000081 0.000000689 -0.000000184 15 6 0.000000234 0.000000940 0.000000350 16 6 0.000000161 0.000001038 -0.000000116 17 6 0.000000236 0.000001237 0.000000188 18 6 0.000000216 0.000001385 0.000000821 19 6 0.000000173 0.000001050 0.000001096 20 6 0.000000310 0.000001178 0.000000834 21 6 -0.000000015 0.000000268 -0.000000096 22 6 -0.000000032 -0.000000168 -0.000000270 23 6 -0.000000236 -0.000000872 -0.000000949 24 6 -0.000000147 -0.000001073 -0.000000427 25 6 -0.000000271 -0.000001651 -0.000000211 26 6 -0.000000359 -0.000002084 -0.000000556 27 6 -0.000000450 -0.000002697 -0.000000395 28 6 -0.000000393 -0.000002677 0.000000224 29 6 -0.000000258 -0.000002212 0.000000525 30 6 -0.000000239 -0.000001669 0.000000435 31 6 -0.000000446 -0.000003233 0.000000450 32 1 0.000000379 0.000002811 -0.000000669 33 1 0.000000347 0.000001823 0.000000816 34 1 0.000000117 0.000001023 -0.000000584 35 1 0.000000255 0.000001079 0.000001091 36 1 0.000000036 -0.000000001 0.000000443 37 1 -0.000000245 -0.000001022 -0.000001388 38 1 -0.000000351 -0.000001895 -0.000001044 39 1 -0.000000476 -0.000002869 -0.000000675 40 1 -0.000000306 -0.000002394 0.000001092 41 1 -0.000000194 -0.000001452 0.000000734 42 1 0.000000158 0.000000828 0.000000453 43 1 0.000000066 0.000000801 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 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 68 90 93 115 DE= -1.86D-11 DEPred=-5.66D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00184 0.00205 0.00272 0.00582 Eigenvalues --- 0.00763 0.01161 0.01561 0.01576 0.01721 Eigenvalues --- 0.01783 0.01829 0.01898 0.01995 0.02036 Eigenvalues --- 0.02094 0.02108 0.02150 0.02170 0.02183 Eigenvalues --- 0.02194 0.02206 0.02226 0.02258 0.02368 Eigenvalues --- 0.02426 0.02484 0.02527 0.02718 0.02817 Eigenvalues --- 0.02971 0.03516 0.03984 0.04979 0.05552 Eigenvalues --- 0.05696 0.05899 0.06531 0.06709 0.07237 Eigenvalues --- 0.07471 0.07955 0.09064 0.09832 0.12248 Eigenvalues --- 0.12762 0.13154 0.15156 0.15674 0.15865 Eigenvalues --- 0.15934 0.16003 0.16021 0.16064 0.16154 Eigenvalues --- 0.16417 0.16924 0.17624 0.19663 0.20782 Eigenvalues --- 0.21492 0.21934 0.22290 0.22846 0.23556 Eigenvalues --- 0.23780 0.24292 0.24456 0.24687 0.24906 Eigenvalues --- 0.25367 0.25953 0.27041 0.27633 0.28133 Eigenvalues --- 0.28962 0.29717 0.30444 0.32151 0.32375 Eigenvalues --- 0.32497 0.33376 0.33727 0.34387 0.34926 Eigenvalues --- 0.35022 0.35249 0.35330 0.35397 0.35426 Eigenvalues --- 0.35460 0.35542 0.35687 0.35769 0.35934 Eigenvalues --- 0.36113 0.36255 0.38986 0.39959 0.41403 Eigenvalues --- 0.42554 0.43134 0.45307 0.45882 0.46246 Eigenvalues --- 0.46525 0.47246 0.48025 0.48887 0.49463 Eigenvalues --- 0.49845 0.51640 0.52128 0.52303 0.53368 Eigenvalues --- 0.55222 0.55433 0.56793 0.59097 0.61155 Eigenvalues --- 0.64671 0.66909 1.29375 Eigenvalue 1 is 5.88D-07 Eigenvector: D87 D88 D85 D86 D92 1 0.50129 0.49633 0.47893 0.47397 0.06151 D83 D90 D75 D76 D4 1 0.06006 0.05658 -0.05421 -0.05371 -0.05033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.56253655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02510 1.02510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56107 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06607 R21 2.94970 -0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00001 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00001 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00001 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00001 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00001 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00001 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00001 0.00000 1.99860 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00001 2.14200 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 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-0.00002 3.06651 D55 -2.48426 0.00000 0.00001 -0.00003 -0.00002 -2.48428 D56 0.52014 -0.00000 0.00000 -0.00001 -0.00001 0.52013 D57 1.22942 0.00000 0.00001 -0.00004 -0.00002 1.22939 D58 -2.04937 -0.00000 -0.00000 -0.00002 -0.00002 -2.04939 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20651 D60 -2.55851 0.00000 0.00000 -0.00001 -0.00001 -2.55852 D61 2.32194 0.00000 0.00001 -0.00001 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 -0.00001 -0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 -0.00000 0.00001 -0.00000 0.00000 -2.83375 D68 0.50800 0.00000 0.00001 -0.00002 -0.00000 0.50800 D69 0.50609 -0.00000 0.00000 0.00000 0.00001 0.50609 D70 -2.43534 0.00000 0.00001 -0.00001 0.00000 -2.43534 D71 -0.27035 -0.00000 -0.00001 -0.00000 -0.00001 -0.27036 D72 2.65605 -0.00000 -0.00002 0.00001 -0.00001 2.65605 D73 2.74674 -0.00000 -0.00001 0.00002 0.00002 2.74675 D74 -0.25210 0.00000 0.00000 0.00001 0.00001 -0.25208 D75 -0.11270 0.00000 0.00004 -0.00008 -0.00004 -0.11275 D76 3.01565 0.00000 0.00004 -0.00008 -0.00004 3.01561 D77 1.20686 0.00000 0.00003 -0.00007 -0.00003 1.20682 D78 -1.94798 0.00000 0.00003 -0.00006 -0.00003 -1.94801 D79 -2.73001 0.00000 0.00004 -0.00007 -0.00003 -2.73004 D80 0.39834 0.00000 0.00003 -0.00006 -0.00003 0.39831 D81 0.00815 -0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 0.00001 0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 -0.00000 0.00000 -3.13249 D84 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D85 -3.06021 0.00000 0.00002 0.00001 0.00003 -3.06018 D86 0.08270 0.00000 0.00002 0.00001 0.00003 0.08273 D87 0.08757 0.00000 0.00002 0.00001 0.00003 0.08760 D88 -3.05270 0.00000 0.00002 0.00001 0.00003 -3.05267 D89 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13545 D90 0.01177 0.00000 0.00000 -0.00000 0.00000 0.01177 D91 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D92 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D93 3.13655 -0.00000 -0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 -0.00000 0.00000 0.00000 -0.00394 D95 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D98 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 -0.00000 -0.00000 -0.00000 3.13358 D100 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.513339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646914 5.300949 7.296878 2 9 0 -1.111854 7.920801 3.842825 3 9 0 3.888500 9.620339 3.883642 4 8 0 3.115311 5.624544 4.903768 5 1 0 3.257267 5.387636 3.965639 6 7 0 5.256070 7.457451 0.950135 7 7 0 4.349371 6.053440 2.457877 8 7 0 4.951168 7.088725 3.082016 9 7 0 2.054253 7.542691 8.479327 10 7 0 -0.390921 9.413482 15.446550 11 6 0 4.555467 6.320503 1.180844 12 6 0 5.483269 7.914998 2.169711 13 6 0 4.939534 7.173774 4.534423 14 6 0 3.539830 6.927055 5.063277 15 6 0 2.419452 8.005370 4.927417 16 6 0 1.063605 7.509098 4.595346 17 6 0 0.117100 8.359765 4.155038 18 6 0 0.345457 9.791110 4.256571 19 6 0 1.633055 10.179845 4.202700 20 6 0 2.658642 9.344419 4.365291 21 6 0 3.075514 7.577859 6.296605 22 6 0 2.296264 6.917826 7.364830 23 6 0 1.009128 5.522564 8.872328 24 6 0 1.323787 6.765015 9.351214 25 6 0 0.953307 7.318356 10.667595 26 6 0 0.295746 6.536105 11.626596 27 6 0 -0.053203 7.070075 12.856671 28 6 0 0.257767 8.404730 13.144208 29 6 0 0.917680 9.195889 12.197727 30 6 0 1.260959 8.651192 10.969383 31 6 0 -0.101592 8.963445 14.419518 32 1 0 4.187377 5.673274 0.398051 33 1 0 6.011047 8.818820 2.437584 34 1 0 0.834587 6.458291 4.722744 35 1 0 -0.486069 10.427016 4.555245 36 1 0 3.702701 8.371921 6.689560 37 1 0 0.445196 4.733815 9.348264 38 1 0 0.056322 5.499094 11.418323 39 1 0 -0.561592 6.461243 13.595632 40 1 0 1.156223 10.228350 12.427224 41 1 0 1.771510 9.254497 10.228402 42 1 0 5.325994 8.148745 4.820270 43 1 0 5.584859 6.391882 4.943749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138570 0.000000 3 F 5.944074 5.281442 0.000000 4 O 2.826283 4.926187 4.195814 0.000000 5 H 3.701068 5.051854 4.280298 0.977938 0.000000 6 N 7.612992 7.009480 3.892787 4.855267 4.168047 7 N 5.593339 5.935494 3.868846 2.772947 1.977203 8 N 5.646175 6.166961 2.860233 2.972032 2.558084 9 N 2.567005 5.627108 5.366694 4.194014 5.144403 10 N 9.353228 11.721531 12.331143 11.738823 12.701498 11 C 6.848725 6.462633 4.317276 4.051983 3.211019 12 C 6.916553 6.804042 2.896383 4.281176 3.816805 13 C 4.688281 6.136420 2.741143 2.421636 2.518696 14 C 3.349078 4.910723 2.960893 1.379201 1.911665 15 C 3.677642 3.695079 2.419854 2.480547 2.911955 16 C 3.537576 2.338463 3.597762 2.802885 3.115973 17 C 4.644119 1.341824 3.985745 4.126900 4.327825 18 C 5.576630 2.406865 3.566706 5.044921 5.287141 19 C 5.777349 3.573138 2.345609 4.841420 5.065524 20 C 5.095826 4.064025 1.349322 3.786287 4.021717 21 C 2.868059 4.865460 3.264209 2.399378 3.203672 22 C 1.743722 5.002574 4.685879 2.898317 3.849612 23 C 1.714039 5.962047 7.068913 4.493983 5.398883 24 C 2.543266 6.132743 6.680193 4.928490 5.885571 25 C 3.989080 7.155789 7.741867 6.384744 7.345211 26 C 4.700822 8.030306 9.075997 7.346925 8.293362 27 C 6.077130 9.115586 10.127000 8.682034 9.635366 28 C 6.764204 9.414127 10.020879 9.154226 10.116620 29 C 6.302433 8.691907 8.839114 8.413437 9.367163 30 C 4.986019 7.546624 7.619117 7.027866 7.980506 31 C 8.197753 10.675869 11.285258 10.585189 11.547811 32 H 7.361140 6.708181 5.274277 4.631758 3.697888 33 H 7.418477 7.315521 2.690486 4.966966 4.657390 34 H 2.936916 2.588789 4.475379 2.435078 2.754794 35 H 6.192151 2.679601 4.498737 6.012915 6.305201 36 H 3.745125 5.611359 3.076726 3.328987 4.064986 37 H 2.444167 6.549133 8.099170 5.260842 6.108018 38 H 4.422166 8.038499 9.404343 7.198095 8.111779 39 H 6.774813 9.876758 11.140286 9.474607 10.415042 40 H 7.130253 9.173923 8.990429 9.035234 9.972228 41 H 4.923404 7.132190 6.698617 6.582863 7.508815 42 H 5.270593 6.515615 2.260365 3.356439 3.554399 43 H 4.715374 6.956694 3.797946 2.586324 2.717148 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350379 0.000000 9 N 8.182154 6.613871 6.142407 0.000000 10 N 15.679944 14.229050 13.668362 7.617147 0.000000 11 C 1.355258 1.320837 2.088348 7.811381 15.412451 12 C 1.322246 2.198672 1.340954 7.190829 14.595411 13 C 3.609403 2.432176 1.454941 4.901349 12.349274 14 C 4.488289 2.864728 2.437910 3.775625 11.377411 15 C 4.915831 3.692322 3.264250 3.600487 10.978759 16 C 5.555807 4.181383 4.192854 4.008469 11.112649 17 C 6.123283 5.109952 5.112253 4.808290 11.351945 18 C 6.363380 5.765136 5.467635 5.080063 11.220539 19 C 5.578248 5.239275 4.671277 5.041977 11.450238 20 C 4.687278 4.162611 3.462748 4.531755 11.493429 21 C 5.775297 4.322313 3.753785 2.410081 9.955260 22 C 7.085193 5.388933 5.041846 1.300434 8.874878 23 C 9.194643 7.251499 7.177761 2.308170 7.766581 24 C 9.301637 7.561653 7.250208 1.377877 6.863507 25 C 10.628365 8.974003 8.577682 2.459863 5.388406 26 C 11.808494 10.036446 9.746188 3.743109 4.831445 27 C 13.042394 11.338038 10.981255 4.881176 3.509000 28 C 13.212714 11.681929 11.180679 5.072631 2.595988 29 C 12.179989 10.794265 10.188491 4.225087 3.509222 30 C 10.852247 9.419784 8.847005 2.838744 4.832682 31 C 14.573842 13.090457 12.553243 6.477043 1.158033 32 H 2.151788 2.100870 3.128985 8.564576 16.168095 33 H 2.153096 3.226283 2.128818 7.333988 14.511099 34 H 5.897492 4.200861 4.476122 4.095781 11.190846 35 H 7.401845 6.848985 6.548140 5.492812 10.938776 36 H 6.015830 4.868333 4.027360 2.570656 9.722524 37 H 10.054416 8.028787 8.069402 3.351700 7.732235 38 H 11.851392 9.951238 9.796961 4.099477 5.634632 39 H 13.955151 12.179222 11.887825 5.847115 3.488659 40 H 12.498408 11.270046 10.563700 4.858509 3.489125 41 H 10.072625 8.790517 8.116133 2.463633 5.650704 42 H 3.932013 3.305298 2.070185 4.945735 12.132621 43 H 4.146384 2.796521 2.086433 5.127363 12.455876 11 12 13 14 15 11 C 0.000000 12 C 2.093105 0.000000 13 C 3.481676 2.537109 0.000000 14 C 4.058659 3.622942 1.516485 0.000000 15 C 4.630134 4.123116 2.682687 1.560919 0.000000 16 C 5.026398 5.057854 3.890884 2.586392 1.481512 17 C 5.718699 5.738913 4.980600 3.820032 2.454178 18 C 6.263337 5.854220 5.294638 4.365502 2.817864 19 C 5.706718 4.907824 4.480994 3.867432 2.423216 20 C 4.783588 3.852575 3.153216 2.665957 1.471818 21 C 5.471947 4.789801 2.596755 1.469772 1.577295 22 C 6.610785 6.175809 3.881184 2.616044 2.671874 23 C 8.507183 8.406352 6.082106 4.783923 4.869873 24 C 8.797516 8.378409 6.036736 4.829442 4.723235 25 C 10.196554 9.648345 7.316195 6.184787 5.964161 26 C 11.282971 10.874025 8.501195 7.331717 7.179685 27 C 12.574841 12.065551 9.705565 8.582967 8.358342 28 C 12.881627 12.164921 9.877378 8.846293 8.505765 29 C 11.952951 11.092628 8.887659 7.932443 7.518648 30 C 10.587794 9.787958 7.558002 6.561097 6.185835 31 C 14.280610 13.503618 11.239706 10.244320 9.867804 32 H 1.080353 3.137426 4.463946 4.873974 5.392531 33 H 3.152728 1.080371 2.872464 4.071848 4.445281 34 H 5.138968 5.500020 4.171087 2.766594 2.224217 35 H 7.325785 6.901740 6.326230 5.358702 3.800649 36 H 5.939820 4.879368 2.758609 2.181503 2.210483 37 H 9.280014 9.329187 7.023214 5.722602 5.843342 38 H 11.212626 10.992050 8.604556 7.386508 7.348310 39 H 13.428740 13.007898 10.624293 9.478382 9.295639 40 H 12.381728 11.370642 9.270393 8.414740 7.923667 41 H 9.910451 8.972955 6.840116 5.934851 5.484578 42 H 4.145070 2.665490 1.087027 2.177604 2.912048 43 H 3.901819 3.166305 1.093320 2.117271 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416212 1.452999 0.000000 19 C 2.758864 2.369195 1.346077 0.000000 20 C 2.442431 2.733713 2.358427 1.332743 0.000000 21 C 2.635676 3.734957 4.063672 3.638057 2.650375 22 C 3.088542 4.138926 4.660760 4.591261 3.875165 23 C 4.716128 5.576581 6.321880 6.624574 6.135214 24 C 4.820751 5.567726 6.005811 6.185783 5.770146 25 C 6.076245 6.648096 6.898205 7.102468 6.836090 26 C 7.139664 7.692973 8.056973 8.377319 8.136121 27 C 8.348024 8.798337 9.029102 9.349083 9.199472 28 C 8.633341 8.990384 8.995546 9.219166 9.149678 29 C 7.788630 8.125570 7.983964 8.087050 8.024965 30 C 6.478555 6.915826 6.870182 6.947175 6.785876 31 C 9.999359 10.284543 10.206389 10.434175 10.433193 32 H 5.544861 6.156244 6.826793 6.427216 5.617235 33 H 5.554141 6.156216 6.029342 4.912722 3.902682 34 H 1.082994 2.110138 3.400625 3.841609 3.432882 35 H 3.304140 2.190321 1.088586 2.162422 3.331262 36 H 3.477790 4.390955 4.382308 3.706278 2.727276 37 H 5.538489 6.342299 7.177153 7.585979 7.140520 38 H 7.183853 7.806564 8.354382 8.744183 8.444160 39 H 9.205673 9.653488 9.956346 10.337874 10.192242 40 H 8.291033 8.544030 8.222414 8.238478 8.248234 41 H 5.939602 6.357938 6.163144 6.097911 5.930528 42 H 4.315982 5.255439 5.274549 4.259643 2.958278 43 H 4.670256 5.864386 6.283175 5.524000 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613849 2.216931 1.368221 0.000000 25 C 4.865867 3.587787 2.539875 1.475229 0.000000 26 C 6.100916 4.723392 3.020293 2.507316 1.401423 27 C 7.285684 5.975240 4.404353 3.778544 2.422140 28 C 7.450711 6.306153 5.207723 4.267536 2.792418 29 C 6.488260 5.517876 4.955800 3.765197 2.422335 30 C 5.126355 4.131491 3.774834 2.485977 1.400778 31 C 8.831511 7.726765 6.621531 5.705480 4.230373 32 H 6.297350 7.325383 9.051926 9.463149 10.891696 33 H 5.004935 6.456868 8.791497 8.601558 9.775745 34 H 2.958415 3.054224 4.257358 4.664346 6.007916 35 H 4.882101 5.286734 6.702721 6.299774 7.006882 36 H 1.085501 2.132709 4.487611 3.914816 4.949135 37 H 4.931509 3.482868 1.080120 2.213076 2.945956 38 H 6.298316 4.843650 2.718543 2.735318 2.162842 39 H 8.231110 6.870131 5.065361 4.654247 3.406312 40 H 6.949337 6.155249 5.899435 4.635148 3.406690 41 H 4.468845 3.733021 4.043203 2.677206 2.147322 42 H 2.751387 4.143575 6.476985 6.201759 7.348547 43 H 3.087648 4.117415 6.093173 6.141800 7.421054 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416021 2.790843 2.407696 1.386854 0.000000 31 C 3.721595 2.455541 1.437956 2.455464 3.722564 32 H 11.915096 13.234455 13.614963 12.740961 11.365957 33 H 11.059538 12.181568 12.161558 11.015668 9.766423 34 H 6.925285 8.205073 8.662702 7.960949 6.634086 35 H 8.108911 8.964937 8.855124 7.867255 6.880903 36 H 6.273109 7.337226 7.316498 6.226972 4.935280 37 H 2.908845 4.244459 5.283931 5.315334 4.317329 38 H 1.084479 2.132798 3.385555 3.875010 3.404177 39 H 2.148892 1.084066 2.156913 3.408911 3.874887 40 H 3.874803 3.409080 2.155662 1.084226 2.150278 41 H 3.394479 3.874155 3.393442 2.147254 1.083371 42 H 8.615688 9.730520 9.748866 8.657749 7.388407 43 H 8.523847 9.739714 9.983837 9.070017 7.752990 31 32 33 34 35 31 C 0.000000 32 H 15.027376 0.000000 33 H 13.451840 4.168925 0.000000 34 H 10.058809 5.528149 6.131051 0.000000 35 H 9.979666 7.856299 7.020207 4.186044 0.000000 36 H 8.635671 6.862994 4.858752 3.969435 5.130742 37 H 6.626187 9.746426 9.768493 4.951856 7.500188 38 H 4.586267 11.770401 11.275326 6.808562 8.466430 39 H 2.674210 14.048123 13.162818 8.982063 9.872267 40 H 2.674195 13.215053 11.195936 8.583461 8.043920 41 H 4.599856 10.737662 8.880334 6.245707 6.217409 42 H 11.057486 5.194269 2.568168 4.799988 6.248267 43 H 11.346315 4.809649 3.514616 4.755873 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626493 2.240985 0.000000 39 H 8.338389 4.694440 2.459314 0.000000 40 H 6.546119 6.338411 4.959186 4.301994 0.000000 41 H 4.126966 4.792736 4.296607 4.958213 2.482294 42 H 2.485785 7.482424 8.850107 10.701323 8.920622 43 H 3.242056 6.968864 8.560484 10.613140 9.504405 41 42 43 41 H 0.000000 42 H 6.565435 0.000000 43 H 7.117848 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277810 0.0637781 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4028661901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000067 0.000039 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2533 895. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000677 -0.000000962 2 9 -0.000000624 0.000001081 -0.000000313 3 9 -0.000000772 0.000001124 0.000001282 4 8 -0.000000180 0.000001115 -0.000000057 5 1 0.000000139 0.000000780 -0.000002272 6 7 -0.000000933 0.000001164 0.000001439 7 7 0.000000809 0.000002378 -0.000000591 8 7 0.000000284 0.000001383 0.000000214 9 7 -0.000000683 -0.000001247 0.000000107 10 7 -0.000000561 -0.000004352 -0.000000084 11 6 0.000000062 0.000002176 -0.000002296 12 6 0.000001329 0.000002524 0.000001943 13 6 -0.000000486 0.000001085 0.000000094 14 6 0.000000938 0.000001972 -0.000000710 15 6 -0.000001053 0.000000493 -0.000000294 16 6 0.000000260 0.000000374 -0.000000293 17 6 0.000001421 0.000002148 0.000000890 18 6 0.000000393 0.000000454 0.000000277 19 6 0.000000889 0.000000204 0.000001942 20 6 0.000001209 0.000002469 -0.000000131 21 6 0.000000101 0.000000270 0.000001653 22 6 -0.000000025 -0.000000810 -0.000000864 23 6 -0.000000286 -0.000000266 -0.000000283 24 6 -0.000000074 -0.000000935 -0.000000502 25 6 -0.000000065 -0.000001466 -0.000000099 26 6 -0.000000179 -0.000001319 -0.000000640 27 6 -0.000000070 -0.000002343 -0.000001175 28 6 -0.000000507 -0.000003126 0.000000101 29 6 -0.000000611 -0.000002930 0.000000842 30 6 -0.000000295 -0.000002700 0.000000088 31 6 -0.000000377 -0.000001831 0.000001734 32 1 0.000000238 0.000002770 -0.000001107 33 1 0.000000347 0.000002162 0.000000508 34 1 -0.000000023 0.000000958 -0.000000679 35 1 0.000000076 0.000001682 0.000001126 36 1 0.000000045 0.000000391 0.000000303 37 1 -0.000000362 -0.000001323 -0.000001414 38 1 -0.000000417 -0.000002217 -0.000001159 39 1 -0.000000581 -0.000002904 -0.000000456 40 1 -0.000000339 -0.000002235 0.000001164 41 1 -0.000000125 -0.000001348 0.000000541 42 1 0.000000245 0.000001021 0.000000380 43 1 0.000000434 0.000000498 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004352 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001623 RMS 0.000000365 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 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 1.89D-10 DEPred=-2.51D-11 R=-7.53D+00 Trust test=-7.53D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00054 0.00252 0.00344 0.00450 Eigenvalues --- 0.01006 0.01250 0.01474 0.01597 0.01656 Eigenvalues --- 0.01811 0.01843 0.01942 0.01955 0.02028 Eigenvalues --- 0.02041 0.02053 0.02136 0.02152 0.02180 Eigenvalues --- 0.02195 0.02204 0.02223 0.02278 0.02285 Eigenvalues --- 0.02389 0.02505 0.02521 0.02626 0.02863 Eigenvalues --- 0.03068 0.03645 0.04040 0.04965 0.05247 Eigenvalues --- 0.05727 0.05894 0.06565 0.06688 0.07088 Eigenvalues --- 0.07565 0.07898 0.09029 0.09939 0.12179 Eigenvalues --- 0.12899 0.13128 0.15077 0.15807 0.15863 Eigenvalues --- 0.15920 0.16003 0.16022 0.16031 0.16147 Eigenvalues --- 0.16388 0.16832 0.17665 0.18811 0.20626 Eigenvalues --- 0.21953 0.22155 0.22697 0.22887 0.23518 Eigenvalues --- 0.23744 0.23944 0.24540 0.24798 0.24915 Eigenvalues --- 0.25384 0.25942 0.26664 0.27190 0.27789 Eigenvalues --- 0.29366 0.29919 0.30482 0.31853 0.32293 Eigenvalues --- 0.33128 0.33462 0.33706 0.34306 0.34894 Eigenvalues --- 0.35026 0.35237 0.35269 0.35411 0.35429 Eigenvalues --- 0.35475 0.35570 0.35683 0.35733 0.35948 Eigenvalues --- 0.36185 0.36487 0.38498 0.39398 0.41602 Eigenvalues --- 0.42565 0.42610 0.45613 0.45960 0.46292 Eigenvalues --- 0.46547 0.47205 0.47888 0.48590 0.49391 Eigenvalues --- 0.50209 0.51203 0.51748 0.52388 0.53231 Eigenvalues --- 0.54694 0.55522 0.56973 0.59589 0.61004 Eigenvalues --- 0.64689 0.67589 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.07938263D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64559557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56107 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64709 -0.00000 0.00000 -0.00000 -0.00000 2.64709 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00001 0.00001 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00001 -0.00001 1.99859 A10 2.15961 0.00000 0.00000 0.00001 0.00001 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 0.00000 -0.00001 -0.00001 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14200 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 0.00000 -0.00000 -0.00000 2.03195 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 -0.00000 0.00000 0.00001 0.00001 2.10660 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10968 -0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 0.00000 0.00000 0.00000 2.18091 A40 2.15339 0.00000 0.00000 0.00001 0.00001 2.15340 A41 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 0.00000 -0.00001 -0.00001 2.08499 A44 2.18385 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14169 -0.00000 0.00000 -0.00002 -0.00002 3.14167 A77 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00861 -0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D3 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D4 3.13167 -0.00000 0.00000 -0.00001 -0.00001 3.13166 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0.00000 0.00000 2.45096 D42 -0.06923 -0.00000 0.00000 0.00001 0.00001 -0.06922 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66946 0.00000 0.00000 0.00000 0.00000 2.66946 D45 -2.39735 0.00000 0.00000 0.00000 0.00000 -2.39734 D46 0.19805 0.00000 0.00000 0.00000 0.00000 0.19805 D47 -2.87006 0.00000 0.00000 0.00000 0.00000 -2.87006 D48 0.28660 0.00000 0.00000 0.00001 0.00001 0.28661 D49 -0.28105 -0.00000 0.00000 -0.00001 -0.00001 -0.28106 D50 2.87561 -0.00000 0.00000 -0.00000 -0.00000 2.87561 D51 2.29944 -0.00000 0.00000 0.00000 0.00000 2.29944 D52 -0.82708 -0.00000 0.00000 0.00001 0.00001 -0.82707 D53 0.06211 0.00000 0.00000 0.00000 0.00000 0.06211 D54 3.06651 0.00000 0.00000 -0.00000 -0.00000 3.06651 D55 -2.48428 0.00000 0.00000 0.00001 0.00001 -2.48427 D56 0.52013 0.00000 0.00000 0.00001 0.00001 0.52013 D57 1.22939 0.00000 0.00000 0.00000 0.00000 1.22940 D58 -2.04939 0.00000 0.00000 0.00000 0.00000 -2.04939 D59 -0.20651 0.00000 0.00000 0.00001 0.00001 -0.20650 D60 -2.55852 -0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00001 0.00001 2.32195 D62 -0.03007 0.00000 0.00000 0.00001 0.00001 -0.03006 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D64 -0.21001 0.00000 0.00000 0.00001 0.00001 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00001 -0.00001 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 -0.00000 -2.83376 D68 0.50800 0.00000 0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 0.00000 -0.00002 -0.00002 0.50608 D70 -2.43534 -0.00000 0.00000 -0.00002 -0.00002 -2.43536 D71 -0.27036 0.00000 0.00000 0.00002 0.00002 -0.27033 D72 2.65605 0.00000 0.00000 0.00002 0.00002 2.65607 D73 2.74675 -0.00000 0.00000 -0.00002 -0.00002 2.74673 D74 -0.25208 -0.00000 0.00000 -0.00002 -0.00002 -0.25210 D75 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11273 D76 3.01561 0.00000 0.00000 0.00002 0.00002 3.01563 D77 1.20682 0.00000 0.00000 0.00002 0.00002 1.20684 D78 -1.94801 -0.00000 0.00000 0.00002 0.00002 -1.94799 D79 -2.73004 0.00000 0.00000 0.00002 0.00002 -2.73002 D80 0.39831 0.00000 0.00000 0.00002 0.00002 0.39833 D81 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 0.00000 0.00001 0.00001 -3.13248 D84 0.00316 -0.00000 0.00000 0.00001 0.00001 0.00317 D85 -3.06018 -0.00000 0.00000 0.00005 0.00005 -3.06013 D86 0.08273 0.00000 0.00000 0.00006 0.00006 0.08279 D87 0.08760 -0.00000 0.00000 0.00006 0.00006 0.08766 D88 -3.05267 0.00000 0.00000 0.00006 0.00006 -3.05261 D89 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13544 D90 0.01177 0.00000 0.00000 0.00001 0.00001 0.01178 D91 0.00483 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13113 -0.00000 0.00000 0.00001 0.00001 -3.13112 D93 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13654 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00246 0.00000 0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 0.00000 0.00000 -0.00001 -0.00001 3.13358 D100 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D104 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.187699D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646955 5.300935 7.296887 2 9 0 -1.111833 7.920844 3.842853 3 9 0 3.888535 9.620324 3.883633 4 8 0 3.115311 5.624542 4.903766 5 1 0 3.257249 5.387643 3.965630 6 7 0 5.256008 7.457456 0.950135 7 7 0 4.349307 6.053455 2.457876 8 7 0 4.951165 7.088705 3.082017 9 7 0 2.054270 7.542679 8.479334 10 7 0 -0.391005 9.413489 15.446514 11 6 0 4.555369 6.320531 1.180840 12 6 0 5.483272 7.914973 2.169710 13 6 0 4.939550 7.173751 4.534423 14 6 0 3.539846 6.927047 5.063284 15 6 0 2.419479 8.005375 4.927433 16 6 0 1.063625 7.509116 4.595369 17 6 0 0.117127 8.359793 4.155066 18 6 0 0.345501 9.791139 4.256587 19 6 0 1.633103 10.179853 4.202721 20 6 0 2.658682 9.344418 4.365300 21 6 0 3.075544 7.577851 6.296616 22 6 0 2.296292 6.917815 7.364839 23 6 0 1.009157 5.522545 8.872335 24 6 0 1.323806 6.765000 9.351218 25 6 0 0.953313 7.318345 10.667592 26 6 0 0.295810 6.536077 11.626619 27 6 0 -0.053158 7.070057 12.856684 28 6 0 0.257735 8.404737 13.144187 29 6 0 0.917591 9.195912 12.197678 30 6 0 1.260890 8.651206 10.969344 31 6 0 -0.101645 8.963462 14.419487 32 1 0 4.187222 5.673333 0.398046 33 1 0 6.011088 8.818774 2.437579 34 1 0 0.834594 6.458312 4.722771 35 1 0 -0.486021 10.427058 4.555249 36 1 0 3.702737 8.371907 6.689575 37 1 0 0.445220 4.733795 9.348264 38 1 0 0.056452 5.499046 11.418372 39 1 0 -0.561502 6.461213 13.595667 40 1 0 1.156071 10.228394 12.427148 41 1 0 1.771395 9.254525 10.228342 42 1 0 5.326025 8.148718 4.820266 43 1 0 5.584868 6.391849 4.943744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138597 0.000000 3 F 5.944082 5.281437 0.000000 4 O 2.826273 4.926183 4.195810 0.000000 5 H 3.701059 5.051837 4.280285 0.977940 0.000000 6 N 7.612956 7.009418 3.892735 4.855240 4.168018 7 N 5.593301 5.935432 3.868805 2.772921 1.977174 8 N 5.646154 6.166950 2.860221 2.972020 2.558073 9 N 2.567003 5.627092 5.366713 4.194013 5.144401 10 N 9.353224 11.721456 12.331159 11.738821 12.701492 11 C 6.848685 6.462546 4.317221 4.051956 3.210990 12 C 6.916535 6.804031 2.896367 4.281165 3.816792 13 C 4.688265 6.136420 2.741146 2.421634 2.518700 14 C 3.349069 4.910723 2.960896 1.379201 1.911667 15 C 3.677649 3.695081 2.419857 2.480546 2.911949 16 C 3.537589 2.338464 3.597761 2.802881 3.115960 17 C 4.644140 1.341825 3.985741 4.126894 4.327809 18 C 5.576660 2.406865 3.566702 5.044920 5.287127 19 C 5.777361 3.573136 2.345605 4.841412 5.065505 20 C 5.095837 4.064025 1.349320 3.786283 4.021703 21 C 2.868058 4.865461 3.264221 2.399381 3.203674 22 C 1.743719 5.002576 4.685893 2.898315 3.849609 23 C 1.714041 5.962057 7.068930 4.493977 5.398877 24 C 2.543263 6.132731 6.680210 4.928485 5.885565 25 C 3.989077 7.155759 7.741882 6.384739 7.345204 26 C 4.700824 8.030320 9.076017 7.346919 8.293357 27 C 6.077130 9.115578 10.127016 8.682028 9.635359 28 C 6.764202 9.414067 10.020889 9.154220 10.116612 29 C 6.302426 8.691804 8.839117 8.413430 9.367152 30 C 4.986011 7.546530 7.619122 7.027860 7.980496 31 C 8.197752 10.675800 11.285266 10.585185 11.547804 32 H 7.361090 6.708054 5.274208 4.631727 3.697854 33 H 7.418472 7.315537 2.690499 4.966963 4.657385 34 H 2.936925 2.588789 4.475380 2.435077 2.754787 35 H 6.192197 2.679600 4.498737 6.012921 6.305191 36 H 3.745121 5.611360 3.076748 3.328993 4.064993 37 H 2.444169 6.549140 8.099184 5.260834 6.108008 38 H 4.422170 8.038562 9.404366 7.198087 8.111774 39 H 6.774817 9.876778 11.140306 9.474603 10.415038 40 H 7.130245 9.173782 8.990426 9.035228 9.972217 41 H 4.923392 7.132053 6.698614 6.582856 7.508802 42 H 5.270586 6.515617 2.260372 3.356441 3.554402 43 H 4.715351 6.956694 3.797951 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250913 0.000000 8 N 2.184909 1.350380 0.000000 9 N 8.182128 6.613845 6.142404 0.000000 10 N 15.679918 14.229024 13.668365 7.617145 0.000000 11 C 1.355256 1.320838 2.088353 7.811349 15.412413 12 C 1.322246 2.198673 1.340954 7.190828 14.595417 13 C 3.609398 2.432179 1.454940 4.901355 12.349291 14 C 4.488266 2.864705 2.437903 3.775625 11.377411 15 C 4.915792 3.692282 3.264243 3.600481 10.978737 16 C 5.555760 4.181331 4.192845 4.008452 11.112603 17 C 6.123225 5.109892 5.112242 4.808274 11.351885 18 C 6.363315 5.765076 5.467623 5.080065 11.220497 19 C 5.578189 5.239219 4.671264 5.041973 11.450206 20 C 4.687225 4.162562 3.462735 4.531761 11.493419 21 C 5.775273 4.322289 3.753781 2.410082 9.955258 22 C 7.085165 5.388903 5.041837 1.300434 8.874876 23 C 9.194611 7.251466 7.177749 2.308171 7.766577 24 C 9.301607 7.561621 7.250200 1.377876 6.863505 25 C 10.628335 8.973971 8.577675 2.459859 5.388406 26 C 11.808463 10.036414 9.746176 3.743104 4.831441 27 C 13.042362 11.338006 10.981244 4.881169 3.508994 28 C 13.212682 11.681897 11.180675 5.072625 2.595989 29 C 12.179955 10.794233 10.188490 4.225080 3.509231 30 C 10.852214 9.419752 8.847004 2.838738 4.832689 31 C 14.573810 13.090426 12.553240 6.477037 1.158032 32 H 2.151790 2.100873 3.128991 8.564529 16.168035 33 H 2.153096 3.226285 2.128820 7.334005 14.511130 34 H 5.897455 4.200818 4.476118 4.095757 11.190792 35 H 7.401775 6.848926 6.548130 5.492829 10.938739 36 H 6.015816 4.868321 4.027364 2.570661 9.722531 37 H 10.054381 8.028751 8.069386 3.351703 7.732236 38 H 11.851360 9.951204 9.796941 4.099471 5.634626 39 H 13.955121 12.179191 11.887812 5.847110 3.488645 40 H 12.498376 11.270015 10.563705 4.858504 3.489139 41 H 10.072592 8.790485 8.116137 2.463628 5.650714 42 H 3.932004 3.305297 2.070183 4.945750 12.132651 43 H 4.146394 2.796545 2.086436 5.127371 12.455905 11 12 13 14 15 11 C 0.000000 12 C 2.093111 0.000000 13 C 3.481681 2.537106 0.000000 14 C 4.058635 3.622936 1.516485 0.000000 15 C 4.630086 4.123110 2.682688 1.560920 0.000000 16 C 5.026333 5.057847 3.890884 2.586391 1.481513 17 C 5.718619 5.738903 4.980600 3.820030 2.454178 18 C 6.263252 5.854207 5.294639 4.365504 2.817867 19 C 5.706643 4.907812 4.480990 3.867427 2.423211 20 C 4.783524 3.852562 3.153214 2.665955 1.471818 21 C 5.471920 4.789797 2.596756 1.469773 1.577295 22 C 6.610751 6.175802 3.881182 2.616041 2.671874 23 C 8.507145 8.406343 6.082102 4.783920 4.869877 24 C 8.797479 8.378403 6.036738 4.829439 4.723230 25 C 10.196515 9.648341 7.316198 6.184783 5.964149 26 C 11.282934 10.874016 8.501187 7.331711 7.179686 27 C 12.574802 12.065543 9.705561 8.582961 8.358335 28 C 12.881585 12.164918 9.877386 8.846288 8.505743 29 C 11.952907 11.092628 8.887676 7.932437 7.518611 30 C 10.587751 9.787957 7.558018 6.561092 6.185800 31 C 14.280569 13.503616 11.239716 10.244315 9.867780 32 H 1.080353 3.137433 4.463952 4.873945 5.392466 33 H 3.152734 1.080371 2.872463 4.071853 4.445295 34 H 5.138914 5.500017 4.171091 2.766596 2.224219 35 H 7.325696 6.901727 6.326237 5.358712 3.800658 36 H 5.939806 4.879372 2.758617 2.181508 2.210484 37 H 9.279971 9.329174 7.023208 5.722597 5.843345 38 H 11.212590 10.992034 8.604537 7.386500 7.348325 39 H 13.428704 13.007889 10.624285 9.478377 9.295642 40 H 12.381683 11.370647 9.270419 8.414736 7.923618 41 H 9.910405 8.972958 6.840142 5.934847 5.484526 42 H 4.145070 2.665485 1.087028 2.177607 2.912051 43 H 3.901846 3.166305 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416217 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442432 2.733713 2.358429 1.332740 0.000000 21 C 2.635675 3.734957 4.063680 3.638056 2.650380 22 C 3.088538 4.138926 4.660773 4.591264 3.875173 23 C 4.716129 5.576588 6.321904 6.624585 6.135227 24 C 4.820737 5.567714 6.005819 6.185783 5.770153 25 C 6.076220 6.648069 6.898198 7.102457 6.836091 26 C 7.139665 7.692982 8.057001 8.377333 8.136135 27 C 8.348011 8.798328 9.029113 9.349085 9.199478 28 C 8.633300 8.990333 8.995513 9.219137 9.149666 29 C 7.788563 8.125482 7.983891 8.086992 8.024936 30 C 6.478491 6.915744 6.870117 6.947122 6.785850 31 C 9.999313 10.284485 10.206348 10.434140 10.433178 32 H 5.544771 6.156130 6.826674 6.427114 5.617153 33 H 5.554156 6.156233 6.029359 4.912740 3.902696 34 H 1.082993 2.110137 3.400628 3.841606 3.432884 35 H 3.304149 2.190324 1.088587 2.162423 3.331269 36 H 3.477789 4.390955 4.382315 3.706278 2.727285 37 H 5.538487 6.342304 7.177175 7.585989 7.140531 38 H 7.183881 7.806611 8.354447 8.744222 8.444189 39 H 9.205677 9.653502 9.956379 10.337892 10.192258 40 H 8.290945 8.543911 8.222304 8.238393 8.248190 41 H 5.939510 6.357817 6.163034 6.097825 5.930482 42 H 4.315984 5.255441 5.274552 4.259641 2.958278 43 H 4.670256 5.864385 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889546 2.424054 0.000000 24 C 3.613849 2.216931 1.368220 0.000000 25 C 4.865864 3.587784 2.539874 1.475227 0.000000 26 C 6.100913 4.723390 3.020296 2.507315 1.401422 27 C 7.285679 5.975236 4.404354 3.778542 2.422138 28 C 7.450705 6.306148 5.207722 4.267535 2.792418 29 C 6.488252 5.517869 4.955796 3.765193 2.422333 30 C 5.126348 4.131484 3.774829 2.485973 1.400777 31 C 8.831505 7.726761 6.621532 5.705479 4.230374 32 H 6.297313 7.325337 9.051874 9.463096 10.891640 33 H 5.004945 6.456876 8.791503 8.601570 9.775760 34 H 2.958413 3.054214 4.257348 4.664323 6.007881 35 H 4.882119 5.286762 6.702764 6.299799 7.006890 36 H 1.085501 2.132710 4.487614 3.914819 4.949136 37 H 4.931512 3.482870 1.080120 2.213079 2.945961 38 H 6.298312 4.843648 2.718548 2.735316 2.162841 39 H 8.231107 6.870130 5.065365 4.654247 3.406312 40 H 6.949329 6.155242 5.899431 4.635145 3.406689 41 H 4.468837 3.733012 4.043196 2.677203 2.147322 42 H 2.751393 4.143580 6.476990 6.201770 7.348561 43 H 3.087649 4.117411 6.093165 6.141801 7.421060 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915044 13.234399 13.614901 12.740894 11.365892 33 H 11.059546 12.181578 12.161576 11.015693 9.766447 34 H 6.925275 8.205051 8.662654 7.960878 6.634017 35 H 8.108962 8.964968 8.855101 7.867183 6.880841 36 H 6.273103 7.337220 7.316497 6.226976 4.935286 37 H 2.908857 4.244468 5.283938 5.315335 4.317329 38 H 1.084479 2.132799 3.385556 3.875010 3.404176 39 H 2.148893 1.084067 2.156912 3.408910 3.874888 40 H 3.874803 3.409080 2.155662 1.084227 2.150279 41 H 3.394479 3.874155 3.393443 2.147255 1.083372 42 H 8.615689 9.730525 9.748885 8.657778 7.388435 43 H 8.523834 9.739708 9.983853 9.070050 7.753021 31 32 33 34 35 31 C 0.000000 32 H 15.027314 0.000000 33 H 13.451861 4.168930 0.000000 34 H 10.058758 5.528070 6.131066 0.000000 35 H 9.979632 7.856173 7.020224 4.186052 0.000000 36 H 8.635670 6.862971 4.858770 3.969434 5.130759 37 H 6.626195 9.746369 9.768495 4.951843 7.500230 38 H 4.586269 11.770354 11.275324 6.808580 8.466525 39 H 2.674210 14.048072 13.162825 8.982058 9.872324 40 H 2.674195 13.214982 11.195968 8.583372 8.043800 41 H 4.599858 10.737592 8.880364 6.245615 6.217294 42 H 11.057507 5.194269 2.568167 4.799992 6.248275 43 H 11.346336 4.809683 3.514610 4.755876 7.299969 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626481 2.241004 0.000000 39 H 8.338381 4.694454 2.459318 0.000000 40 H 6.546128 6.338411 4.959186 4.301993 0.000000 41 H 4.126980 4.792732 4.296607 4.958213 2.482295 42 H 2.485798 7.482427 8.850094 10.701323 8.920662 43 H 3.242063 6.968854 8.560450 10.613126 9.504454 41 42 43 41 H 0.000000 42 H 6.565477 0.000000 43 H 7.117897 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062241278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000000 0.000012 -0.000009 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2857. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2857. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2484 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000479 -0.000000772 -0.000000861 2 9 -0.000000120 0.000001041 0.000000115 3 9 0.000000089 0.000000962 0.000001101 4 8 -0.000000039 0.000000621 0.000000018 5 1 0.000000159 0.000001546 -0.000001094 6 7 0.000001434 0.000002911 -0.000002295 7 7 0.000000344 0.000002274 -0.000000184 8 7 0.000000574 0.000000572 -0.000001367 9 7 -0.000000433 -0.000000975 -0.000000228 10 7 -0.000000202 -0.000003372 0.000000606 11 6 0.000000552 0.000003496 0.000001434 12 6 -0.000001193 0.000001093 0.000001038 13 6 -0.000000663 0.000000550 0.000000269 14 6 0.000000803 0.000002592 -0.000000128 15 6 -0.000000451 -0.000000674 -0.000000313 16 6 -0.000000127 0.000001434 -0.000000150 17 6 0.000000940 0.000002689 -0.000000414 18 6 -0.000000549 -0.000000207 0.000000999 19 6 -0.000000562 0.000002625 0.000000330 20 6 0.000001415 0.000001045 0.000001844 21 6 0.000000179 -0.000000522 0.000001222 22 6 -0.000000210 0.000000192 -0.000000673 23 6 0.000000107 -0.000000297 -0.000001620 24 6 -0.000000073 -0.000001163 -0.000000138 25 6 -0.000000128 -0.000001209 -0.000000002 26 6 -0.000000312 -0.000001756 -0.000000769 27 6 -0.000000269 -0.000001972 0.000000266 28 6 -0.000000125 -0.000002683 -0.000000303 29 6 -0.000000658 -0.000002293 0.000001563 30 6 -0.000000479 -0.000002201 -0.000000086 31 6 -0.000001112 -0.000003797 0.000000583 32 1 0.000000750 0.000002925 -0.000000776 33 1 0.000000479 0.000001850 0.000000560 34 1 0.000000241 0.000000845 -0.000000675 35 1 0.000000818 0.000001098 0.000001378 36 1 0.000000220 -0.000000013 -0.000000007 37 1 -0.000000015 -0.000000796 -0.000001260 38 1 -0.000000465 -0.000002125 -0.000001084 39 1 -0.000000426 -0.000002868 -0.000000859 40 1 -0.000000186 -0.000002517 0.000001071 41 1 -0.000000151 -0.000001565 0.000000838 42 1 0.000000055 0.000000670 0.000000501 43 1 0.000000269 0.000000745 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002287 RMS 0.000000393 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 2.18D-11 DEPred=-1.19D-10 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00085 0.00275 0.00375 0.00698 Eigenvalues --- 0.01033 0.01276 0.01523 0.01549 0.01689 Eigenvalues --- 0.01775 0.01828 0.01918 0.01969 0.02012 Eigenvalues --- 0.02046 0.02074 0.02148 0.02165 0.02176 Eigenvalues --- 0.02192 0.02205 0.02222 0.02272 0.02388 Eigenvalues --- 0.02422 0.02492 0.02555 0.02772 0.02834 Eigenvalues --- 0.02945 0.03535 0.04036 0.05142 0.05663 Eigenvalues --- 0.05866 0.05956 0.06555 0.06712 0.07236 Eigenvalues --- 0.07427 0.08148 0.08960 0.09914 0.12150 Eigenvalues --- 0.12954 0.13167 0.15220 0.15640 0.15879 Eigenvalues --- 0.15922 0.16002 0.16010 0.16017 0.16140 Eigenvalues --- 0.16349 0.16790 0.17641 0.19129 0.20808 Eigenvalues --- 0.21963 0.22301 0.22555 0.22809 0.23626 Eigenvalues --- 0.23862 0.24380 0.24623 0.24719 0.24878 Eigenvalues --- 0.25218 0.25950 0.26976 0.27706 0.28840 Eigenvalues --- 0.29419 0.30450 0.30632 0.31834 0.32425 Eigenvalues --- 0.33114 0.33655 0.34208 0.34452 0.34942 Eigenvalues --- 0.35031 0.35249 0.35269 0.35417 0.35439 Eigenvalues --- 0.35518 0.35632 0.35669 0.35747 0.35973 Eigenvalues --- 0.36196 0.36434 0.38655 0.39598 0.41928 Eigenvalues --- 0.42580 0.43012 0.45725 0.45881 0.46008 Eigenvalues --- 0.46611 0.47250 0.48063 0.48539 0.49828 Eigenvalues --- 0.50032 0.51725 0.52021 0.52634 0.53386 Eigenvalues --- 0.55412 0.55943 0.57084 0.60281 0.60952 Eigenvalues --- 0.64647 0.67885 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.32845753D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93638725D-04 Quartic linear search produced a step of -0.54249. Iteration 1 RMS(Cart)= 0.00013620 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 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 -0.00000 0.00001 0.00001 2.53569 R4 2.54985 -0.00000 0.00000 -0.00001 -0.00001 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00001 0.00001 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00001 -0.00001 2.55184 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00001 -0.00001 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.04161 R18 2.86574 0.00000 0.00000 -0.00001 -0.00001 2.86573 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 0.00000 -0.00000 0.00001 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00001 0.00001 2.94972 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00001 -0.00001 2.79964 R24 2.78133 0.00000 -0.00000 0.00001 0.00001 2.78134 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98065 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00002 -0.00002 2.74575 R29 2.54371 0.00000 0.00000 0.00001 0.00001 2.54373 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64709 -0.00000 0.00000 -0.00001 -0.00001 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 0.00000 -0.00000 0.00001 0.00001 2.71735 R45 2.62077 0.00000 0.00000 0.00001 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00001 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87029 A3 1.79478 -0.00000 -0.00001 -0.00000 -0.00001 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00001 0.00000 2.09746 A7 2.27353 -0.00000 0.00000 -0.00001 -0.00001 2.27352 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00001 -0.00001 2.15960 A11 2.12498 -0.00000 -0.00000 0.00001 0.00001 2.12499 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21696 -0.00000 -0.00000 -0.00001 -0.00001 2.21694 A14 2.14201 -0.00000 -0.00000 0.00001 0.00001 2.14202 A15 1.92409 0.00000 0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 -0.00000 1.96315 A19 1.87326 -0.00000 -0.00000 0.00001 0.00001 1.87328 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00001 -0.00001 1.97948 A22 2.00580 -0.00000 0.00000 -0.00002 -0.00002 2.00578 A23 2.00202 -0.00000 -0.00000 -0.00001 -0.00001 2.00201 A24 2.11736 0.00000 -0.00000 0.00001 0.00001 2.11737 A25 2.10852 0.00000 -0.00000 0.00003 0.00003 2.10855 A26 2.03195 0.00000 0.00000 -0.00001 -0.00001 2.03194 A27 2.14730 -0.00000 0.00000 -0.00002 -0.00002 2.14728 A28 1.94753 -0.00000 -0.00000 0.00002 0.00002 1.94754 A29 2.07651 0.00000 0.00000 0.00001 0.00002 2.07653 A30 2.10660 -0.00000 -0.00000 -0.00001 -0.00001 2.10659 A31 2.10011 0.00000 0.00000 0.00000 0.00001 2.10011 A32 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08540 A33 2.09758 0.00000 0.00000 -0.00001 -0.00000 2.09758 A34 2.10968 -0.00000 -0.00000 -0.00001 -0.00001 2.10967 A35 2.07426 0.00000 0.00000 0.00001 0.00001 2.07427 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 0.00000 0.00002 0.00002 2.01755 A38 2.06528 0.00000 -0.00000 0.00001 0.00001 2.06529 A39 2.18091 -0.00000 -0.00000 -0.00003 -0.00003 2.18087 A40 2.15340 -0.00000 -0.00000 -0.00001 -0.00001 2.15338 A41 2.06066 -0.00000 -0.00000 -0.00001 -0.00002 2.06064 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12900 A43 2.08499 -0.00000 0.00000 0.00002 0.00002 2.08501 A44 2.18384 0.00000 0.00000 0.00000 0.00001 2.18385 A45 2.03214 -0.00000 -0.00000 -0.00002 -0.00002 2.03212 A46 2.12845 -0.00000 0.00000 0.00001 0.00001 2.12845 A47 1.93510 -0.00000 -0.00000 -0.00002 -0.00002 1.93508 A48 1.94949 -0.00000 -0.00000 0.00001 0.00001 1.94950 A49 1.99286 -0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A53 2.10002 -0.00000 0.00000 -0.00001 -0.00001 2.10001 A54 2.25102 -0.00000 -0.00000 0.00000 -0.00000 2.25102 A55 1.99651 -0.00000 -0.00000 -0.00001 -0.00001 1.99650 A56 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 A57 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A58 2.11658 -0.00000 -0.00000 0.00000 0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00001 2.08747 A60 2.07914 -0.00000 -0.00000 -0.00001 -0.00001 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10662 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10125 A63 2.07532 -0.00000 -0.00000 -0.00001 -0.00001 2.07531 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00001 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00001 -0.00001 2.10000 A68 2.09090 -0.00000 -0.00000 0.00001 0.00001 2.09091 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14167 0.00000 0.00001 -0.00001 0.00000 3.14167 A77 3.14162 0.00000 0.00000 0.00001 0.00001 3.14164 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 -0.00002 -0.00002 3.13764 D3 -0.00906 0.00000 -0.00000 -0.00001 -0.00001 -0.00907 D4 3.13166 0.00000 0.00001 0.00003 0.00004 3.13170 D5 -0.89806 -0.00000 0.00001 -0.00006 -0.00006 -0.89811 D6 1.64437 -0.00000 0.00001 -0.00008 -0.00007 1.64430 D7 2.86392 -0.00000 0.00001 -0.00009 -0.00009 2.86384 D8 -0.00673 -0.00000 -0.00000 -0.00001 -0.00001 -0.00674 D9 3.13456 0.00000 0.00000 0.00001 0.00001 3.13458 D10 0.00551 0.00000 0.00000 0.00001 0.00001 0.00552 D11 -3.13134 -0.00000 -0.00000 0.00003 0.00002 -3.13132 D12 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D13 3.13372 0.00000 0.00002 0.00001 0.00003 3.13374 D14 0.00508 -0.00000 -0.00000 0.00001 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00283 -0.00000 -0.00000 -0.00000 -0.00001 -0.00283 D17 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13425 D18 -3.13698 -0.00000 -0.00002 -0.00001 -0.00003 -3.13701 D19 0.00011 -0.00000 -0.00001 -0.00003 -0.00005 0.00007 D20 -0.82762 -0.00000 -0.00002 0.00004 0.00002 -0.82760 D21 -2.98089 -0.00000 -0.00002 0.00005 0.00003 -2.98087 D22 1.22532 0.00000 -0.00002 0.00005 0.00003 1.22535 D23 2.30586 -0.00000 -0.00000 0.00006 0.00005 2.30591 D24 0.15259 -0.00000 -0.00000 0.00006 0.00006 0.15265 D25 -1.92438 0.00000 -0.00000 0.00006 0.00006 -1.92432 D26 -0.00557 0.00000 0.00000 0.00001 0.00001 -0.00556 D27 -3.13537 0.00000 0.00000 0.00003 0.00003 -3.13534 D28 -0.00171 -0.00000 -0.00000 -0.00002 -0.00002 -0.00173 D29 -3.13783 -0.00000 -0.00000 -0.00001 -0.00002 -3.13785 D30 1.20781 -0.00000 0.00000 0.00004 0.00004 1.20785 D31 -1.29198 -0.00000 -0.00000 0.00007 0.00007 -1.29191 D32 -2.59605 -0.00000 -0.00000 0.00006 0.00006 -2.59600 D33 -2.96639 0.00000 0.00000 0.00003 0.00004 -2.96635 D34 0.81701 0.00000 0.00000 0.00006 0.00007 0.81707 D35 -0.48706 0.00000 0.00000 0.00005 0.00005 -0.48701 D36 -0.86412 -0.00000 0.00000 0.00004 0.00005 -0.86407 D37 2.91928 -0.00000 0.00000 0.00007 0.00007 2.91935 D38 1.61521 -0.00000 0.00000 0.00006 0.00006 1.61527 D39 -0.03992 -0.00000 -0.00000 -0.00003 -0.00003 -0.03995 D40 -2.56011 -0.00000 -0.00001 -0.00000 -0.00001 -2.56012 D41 2.45096 -0.00000 -0.00000 -0.00006 -0.00006 2.45090 D42 -0.06922 -0.00000 -0.00001 -0.00003 -0.00004 -0.06926 D43 0.07407 -0.00000 -0.00000 0.00003 0.00003 0.07410 D44 2.66946 0.00000 -0.00000 0.00003 0.00003 2.66949 D45 -2.39734 -0.00000 -0.00000 0.00001 0.00001 -2.39733 D46 0.19805 0.00000 -0.00000 0.00001 0.00001 0.19806 D47 -2.87006 0.00000 -0.00000 0.00011 0.00011 -2.86995 D48 0.28661 0.00000 -0.00000 0.00009 0.00009 0.28670 D49 -0.28106 -0.00000 0.00000 0.00008 0.00008 -0.28098 D50 2.87561 -0.00000 0.00000 0.00005 0.00005 2.87567 D51 2.29944 -0.00000 -0.00000 0.00011 0.00011 2.29955 D52 -0.82707 -0.00000 -0.00000 0.00009 0.00009 -0.82699 D53 0.06211 0.00000 -0.00000 -0.00012 -0.00013 0.06199 D54 3.06651 0.00000 0.00000 -0.00014 -0.00014 3.06637 D55 -2.48427 -0.00000 -0.00001 -0.00009 -0.00010 -2.48436 D56 0.52013 -0.00000 -0.00000 -0.00011 -0.00012 0.52002 D57 1.22940 -0.00000 -0.00000 -0.00014 -0.00014 1.22926 D58 -2.04939 -0.00000 -0.00000 -0.00016 -0.00016 -2.04955 D59 -0.20650 -0.00000 -0.00000 -0.00003 -0.00003 -0.20653 D60 -2.55851 -0.00000 -0.00000 -0.00004 -0.00004 -2.55855 D61 2.32195 -0.00000 -0.00001 0.00002 0.00001 2.32196 D62 -0.03006 -0.00000 -0.00001 0.00001 0.00001 -0.03006 D63 3.13395 0.00000 0.00000 -0.00002 -0.00002 3.13393 D64 -0.21001 -0.00000 -0.00000 -0.00001 -0.00002 -0.21003 D65 -0.02282 0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00001 0.00001 2.91641 D67 -2.83376 -0.00000 0.00000 -0.00001 -0.00001 -2.83376 D68 0.50800 0.00000 0.00000 0.00001 0.00001 0.50801 D69 0.50608 0.00000 0.00001 -0.00002 -0.00001 0.50607 D70 -2.43536 0.00000 0.00001 0.00000 0.00001 -2.43535 D71 -0.27033 -0.00000 -0.00001 -0.00002 -0.00003 -0.27037 D72 2.65607 -0.00000 -0.00001 -0.00003 -0.00004 2.65602 D73 2.74673 0.00000 0.00001 0.00007 0.00008 2.74681 D74 -0.25210 0.00000 0.00001 0.00009 0.00010 -0.25200 D75 -0.11273 0.00000 -0.00001 0.00004 0.00003 -0.11270 D76 3.01563 -0.00000 -0.00001 0.00002 0.00001 3.01563 D77 1.20684 0.00000 -0.00001 0.00005 0.00004 1.20688 D78 -1.94799 0.00000 -0.00001 0.00003 0.00002 -1.94797 D79 -2.73002 -0.00000 -0.00001 0.00004 0.00003 -2.72999 D80 0.39833 -0.00000 -0.00001 0.00003 0.00002 0.39835 D81 0.00815 0.00000 0.00000 0.00002 0.00002 0.00817 D82 -3.13939 0.00000 0.00000 0.00001 0.00002 -3.13937 D83 -3.13248 -0.00000 -0.00001 -0.00003 -0.00004 -3.13251 D84 0.00317 -0.00000 -0.00000 -0.00004 -0.00004 0.00313 D85 -3.06013 -0.00000 -0.00003 -0.00018 -0.00021 -3.06034 D86 0.08279 -0.00000 -0.00003 -0.00018 -0.00021 0.08258 D87 0.08766 -0.00000 -0.00003 -0.00018 -0.00021 0.08745 D88 -3.05261 -0.00000 -0.00003 -0.00017 -0.00021 -3.05281 D89 -3.13544 -0.00000 -0.00000 -0.00001 -0.00001 -3.13545 D90 0.01178 -0.00000 -0.00001 -0.00002 -0.00002 0.01176 D91 0.00484 -0.00000 -0.00000 -0.00001 -0.00002 0.00482 D92 -3.13112 -0.00000 -0.00000 -0.00002 -0.00003 -3.13115 D93 3.13654 0.00000 0.00000 0.00000 0.00000 3.13655 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 0.00000 0.00000 0.00001 0.00001 -0.00375 D96 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13895 D97 -0.00247 0.00000 0.00000 0.00001 0.00001 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13358 0.00000 0.00000 0.00002 0.00003 3.13360 D100 -0.00532 -0.00000 0.00000 0.00001 0.00001 -0.00530 D101 -0.00103 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D103 3.13788 -0.00000 0.00000 0.00000 0.00001 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D105 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14067 0.00000 0.00000 0.00000 0.00001 -3.14066 D107 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00001 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.759485D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647040 5.300911 7.296957 2 9 0 -1.111775 7.920657 3.842649 3 9 0 3.888572 9.620338 3.883796 4 8 0 3.115334 5.624544 4.903804 5 1 0 3.257216 5.387670 3.965651 6 7 0 5.255966 7.457545 0.950142 7 7 0 4.349205 6.053552 2.457857 8 7 0 4.951116 7.088756 3.082016 9 7 0 2.054244 7.542705 8.479347 10 7 0 -0.390994 9.413492 15.446568 11 6 0 4.555268 6.320651 1.180826 12 6 0 5.483255 7.915021 2.169732 13 6 0 4.939549 7.173754 4.534427 14 6 0 3.539859 6.927055 5.063312 15 6 0 2.419461 8.005361 4.927450 16 6 0 1.063639 7.509057 4.595352 17 6 0 0.117151 8.359677 4.154913 18 6 0 0.345482 9.791025 4.256336 19 6 0 1.633077 10.179792 4.202541 20 6 0 2.658669 9.344405 4.365307 21 6 0 3.075529 7.577862 6.296636 22 6 0 2.296296 6.917825 7.364869 23 6 0 1.009237 5.522536 8.872399 24 6 0 1.323833 6.765012 9.351260 25 6 0 0.953329 7.318357 10.667632 26 6 0 0.295654 6.536144 11.626584 27 6 0 -0.053313 7.070116 12.856654 28 6 0 0.257740 8.404740 13.144235 29 6 0 0.917760 9.195862 12.197801 30 6 0 1.261063 8.651160 10.969462 31 6 0 -0.101644 8.963466 14.419539 32 1 0 4.187100 5.673491 0.398010 33 1 0 6.011105 8.818800 2.437610 34 1 0 0.834620 6.458258 4.722815 35 1 0 -0.486067 10.426958 4.554897 36 1 0 3.702710 8.371941 6.689569 37 1 0 0.445372 4.733755 9.348361 38 1 0 0.056143 5.499158 11.418277 39 1 0 -0.561790 6.461306 13.595573 40 1 0 1.156372 10.228300 12.427327 41 1 0 1.771700 9.254443 10.228520 42 1 0 5.326042 8.148708 4.820289 43 1 0 5.584877 6.391832 4.943699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138714 0.000000 3 F 5.944038 5.281485 0.000000 4 O 2.826271 4.926118 4.195794 0.000000 5 H 3.701053 5.051657 4.280279 0.977942 0.000000 6 N 7.612981 7.009223 3.892784 4.855270 4.168055 7 N 5.593304 5.935153 3.868779 2.772930 1.977190 8 N 5.646153 6.166788 2.860203 2.972024 2.558086 9 N 2.567003 5.627210 5.366601 4.194015 5.144392 10 N 9.353239 11.721733 12.331065 11.738839 12.701501 11 C 6.848703 6.462252 4.317229 4.051980 3.211020 12 C 6.916542 6.803904 2.896401 4.281178 3.816815 13 C 4.688255 6.136363 2.741103 2.421622 2.518700 14 C 3.349071 4.910699 2.960851 1.379202 1.911662 15 C 3.677669 3.695078 2.419845 2.480542 2.911905 16 C 3.537646 2.338461 3.597787 2.802853 3.115860 17 C 4.644249 1.341830 3.985773 4.126850 4.327662 18 C 5.576788 2.406868 3.566708 5.044884 5.286987 19 C 5.777464 3.573154 2.345601 4.841399 5.065410 20 C 5.095862 4.064047 1.349316 3.786276 4.021658 21 C 2.868054 4.865499 3.264130 2.399378 3.203660 22 C 1.743720 5.002664 4.685807 2.898317 3.849600 23 C 1.714039 5.962220 7.068855 4.493974 5.398868 24 C 2.543268 6.132903 6.680115 4.928489 5.885560 25 C 3.989082 7.155963 7.741782 6.384746 7.345202 26 C 4.700821 8.030403 9.075906 7.346930 8.293355 27 C 6.077131 9.115703 10.126908 8.682040 9.635360 28 C 6.764212 9.414320 10.020796 9.154236 10.116618 29 C 6.302441 8.692164 8.839037 8.413443 9.367159 30 C 4.986024 7.546884 7.619040 7.027868 7.980498 31 C 8.197767 10.676067 11.285175 10.585205 11.547815 32 H 7.361127 6.707710 5.274223 4.631766 3.697897 33 H 7.418481 7.315478 2.690551 4.966979 4.657410 34 H 2.936952 2.588775 4.475414 2.435055 2.754710 35 H 6.192367 2.679618 4.498720 6.012903 6.305062 36 H 3.745121 5.611406 3.076589 3.328987 4.064980 37 H 2.444162 6.549345 8.099123 5.260826 6.107997 38 H 4.422164 8.038521 9.404256 7.198106 8.111777 39 H 6.774807 9.876828 11.140190 9.474612 10.415033 40 H 7.130261 9.174225 8.990353 9.035237 9.972221 41 H 4.923416 7.132515 6.698549 6.582866 7.508809 42 H 5.270568 6.515618 2.260318 3.356428 3.554402 43 H 4.715347 6.956635 3.797907 2.586304 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184908 1.350377 0.000000 9 N 8.182127 6.613831 6.142404 0.000000 10 N 15.679932 14.229030 13.668384 7.617165 0.000000 11 C 1.355256 1.320838 2.088349 7.811335 15.412417 12 C 1.322250 2.198671 1.340950 7.190826 14.595431 13 C 3.609399 2.432181 1.454943 4.901378 12.349330 14 C 4.488275 2.864689 2.437895 3.775628 11.377433 15 C 4.915775 3.692202 3.264210 3.600473 10.978768 16 C 5.555701 4.181187 4.192770 4.008472 11.112684 17 C 6.123057 5.109647 5.112101 4.808378 11.352102 18 C 6.363089 5.764810 5.467464 5.080220 11.220795 19 C 5.577998 5.239001 4.671132 5.042090 11.450425 20 C 4.687168 4.162450 3.462673 4.531752 11.493458 21 C 5.775273 4.322267 3.753776 2.410080 9.955280 22 C 7.085172 5.388893 5.041837 1.300433 8.874894 23 C 9.194625 7.251463 7.177743 2.308162 7.766588 24 C 9.301616 7.561617 7.250201 1.377875 6.863517 25 C 10.628343 8.973968 8.577680 2.459865 5.388416 26 C 11.808476 10.036420 9.746197 3.743115 4.831448 27 C 13.042376 11.338013 10.981267 4.881184 3.509002 28 C 13.212697 11.681903 11.180691 5.072644 2.595992 29 C 12.179967 10.794231 10.188493 4.225094 3.509230 30 C 10.852223 9.419745 8.847000 2.838746 4.832694 31 C 14.573827 13.090435 12.553261 6.477059 1.158031 32 H 2.151783 2.100879 3.128990 8.564522 16.168044 33 H 2.153094 3.226286 2.128823 7.334013 14.511152 34 H 5.897452 4.200730 4.476080 4.095734 11.190819 35 H 7.401528 6.848658 6.547972 5.493032 10.939134 36 H 6.015791 4.868292 4.027347 2.570677 9.722566 37 H 10.054398 8.028749 8.069377 3.351695 7.732243 38 H 11.851384 9.951224 9.796981 4.099488 5.634632 39 H 13.955132 12.179198 11.887840 5.847122 3.488661 40 H 12.498381 11.270006 10.563696 4.858512 3.489137 41 H 10.072600 8.790475 8.116121 2.463632 5.650714 42 H 3.932005 3.305295 2.070185 4.945766 12.132683 43 H 4.146375 2.796556 2.086437 5.127444 12.455992 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481681 2.537100 0.000000 14 C 4.058631 3.622937 1.516481 0.000000 15 C 4.630023 4.123106 2.682700 1.560927 0.000000 16 C 5.026209 5.057810 3.890864 2.586384 1.481507 17 C 5.718366 5.738792 4.980559 3.820016 2.454177 18 C 6.262951 5.854060 5.294610 4.365499 2.817868 19 C 5.706394 4.907685 4.480979 3.867434 2.423230 20 C 4.783419 3.852528 3.153211 2.665950 1.471823 21 C 5.471903 4.789797 2.596777 1.469775 1.577292 22 C 6.610746 6.175804 3.881197 2.616046 2.671875 23 C 8.507152 8.406341 6.082095 4.783917 4.869885 24 C 8.797479 8.378404 6.036750 4.829444 4.723237 25 C 10.196513 9.648344 7.316219 6.184792 5.964160 26 C 11.282935 10.874032 8.501235 7.331727 7.179663 27 C 12.574804 12.065561 9.705610 8.582979 8.358324 28 C 12.881589 12.164931 9.877422 8.846309 8.505769 29 C 11.952909 11.092631 8.887688 7.932453 7.518670 30 C 10.587750 9.787954 7.558019 6.561101 6.185859 31 C 14.280575 13.503633 11.239757 10.244340 9.867811 32 H 1.080354 3.137430 4.463957 4.873949 5.392400 33 H 3.152732 1.080371 2.872464 4.071863 4.445322 34 H 5.138857 5.500018 4.171076 2.766591 2.224214 35 H 7.325379 6.901568 6.326221 5.358721 3.800661 36 H 5.939772 4.879348 2.758633 2.181497 2.210469 37 H 9.279985 9.329171 7.023189 5.722591 5.843363 38 H 11.212599 10.992066 8.604610 7.386524 7.348276 39 H 13.428702 13.007910 10.624344 9.478393 9.295608 40 H 12.381680 11.370639 9.270412 8.414746 7.923699 41 H 9.910407 8.972946 6.840119 5.934855 5.484629 42 H 4.145067 2.665480 1.087027 2.177602 2.912086 43 H 3.901842 3.166279 1.093323 2.117279 3.552970 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416208 1.452989 0.000000 19 C 2.758874 2.369202 1.346081 0.000000 20 C 2.442446 2.733727 2.358427 1.332743 0.000000 21 C 2.635679 3.734998 4.063752 3.638123 2.650373 22 C 3.088563 4.139012 4.660894 4.591361 3.875174 23 C 4.716181 5.576725 6.322073 6.624710 6.135241 24 C 4.820785 5.567859 6.006012 6.185924 5.770163 25 C 6.076275 6.648236 6.898426 7.102623 6.836106 26 C 7.139649 7.693049 8.057127 8.377427 8.136111 27 C 8.348016 8.798427 9.029278 9.349206 9.199468 28 C 8.633373 8.990534 8.995791 9.219341 9.149700 29 C 7.788698 8.125775 7.984271 8.087272 8.025010 30 C 6.478631 6.916037 6.870491 6.947397 6.785923 31 C 9.999392 10.284696 10.206639 10.434354 10.433217 32 H 5.544636 6.155843 6.826331 6.426837 5.617041 33 H 5.554161 6.156185 6.029285 4.912679 3.902705 34 H 1.082994 2.110135 3.400617 3.841619 3.432901 35 H 3.304145 2.190322 1.088588 2.162410 3.331251 36 H 3.477789 4.390998 4.382397 3.706348 2.727252 37 H 5.538561 6.342471 7.177373 7.586134 7.140560 38 H 7.183805 7.806583 8.354474 8.744249 8.444137 39 H 9.205639 9.653540 9.956482 10.337970 10.192224 40 H 8.291123 8.544271 8.222764 8.238732 8.248293 41 H 5.939723 6.358211 6.163523 6.098189 5.930605 42 H 4.315998 5.255453 5.274584 4.259684 2.958307 43 H 4.670239 5.864352 6.283172 5.524010 4.197013 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889535 2.424046 0.000000 24 C 3.613848 2.216932 1.368219 0.000000 25 C 4.865869 3.587789 2.539874 1.475229 0.000000 26 C 6.100921 4.723396 3.020287 2.507316 1.401422 27 C 7.285691 5.975246 4.404350 3.778545 2.422142 28 C 7.450724 6.306164 5.207728 4.267543 2.792425 29 C 6.488269 5.517884 4.955803 3.765199 2.422335 30 C 5.126359 4.131495 3.774834 2.485975 1.400773 31 C 8.831528 7.726780 6.621541 5.705492 4.230385 32 H 6.297301 7.325341 9.051899 9.463107 10.891647 33 H 5.004959 6.456887 8.791504 8.601577 9.775770 34 H 2.958395 3.054201 4.257360 4.664325 6.007887 35 H 4.882210 5.286918 6.702993 6.300055 7.007196 36 H 1.085502 2.132717 4.487611 3.914828 4.949154 37 H 4.931500 3.482861 1.080120 2.213076 2.945958 38 H 6.298326 4.843658 2.718534 2.735321 2.162845 39 H 8.231117 6.870134 5.065352 4.654246 3.406313 40 H 6.949343 6.155254 5.899439 4.635148 3.406688 41 H 4.468849 3.733026 4.043209 2.677207 2.147318 42 H 2.751413 4.143588 6.476973 6.201773 7.348572 43 H 3.087707 4.117463 6.093180 6.141853 7.421125 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400242 0.000000 29 C 2.790592 2.428140 1.399014 0.000000 30 C 2.416013 2.790838 2.407700 1.386857 0.000000 31 C 3.721603 2.455548 1.437961 2.455466 3.722571 32 H 11.915049 13.234404 13.614912 12.740908 11.365905 33 H 11.059572 12.181606 12.161598 11.015700 9.766447 34 H 6.925213 8.205006 8.662673 7.960954 6.634099 35 H 8.109148 8.965201 8.855470 7.867675 6.881320 36 H 6.273142 7.337261 7.316530 6.226991 4.935290 37 H 2.908836 4.244454 5.283938 5.315342 4.317336 38 H 1.084480 2.132796 3.385554 3.875005 3.404172 39 H 2.148890 1.084067 2.156912 3.408905 3.874883 40 H 3.874796 3.409074 2.155660 1.084226 2.150280 41 H 3.394472 3.874150 3.393444 2.147256 1.083371 42 H 8.615731 9.730569 9.748914 8.657780 7.388426 43 H 8.523947 9.739821 9.983936 9.070092 7.753048 31 32 33 34 35 31 C 0.000000 32 H 15.027326 0.000000 33 H 13.451886 4.168925 0.000000 34 H 10.058783 5.528012 6.131095 0.000000 35 H 9.980018 7.855803 7.020137 4.186048 0.000000 36 H 8.635708 6.862942 4.858757 3.969414 5.130865 37 H 6.626200 9.746405 9.768493 4.951878 7.500496 38 H 4.586273 11.770364 11.275370 6.808458 8.466592 39 H 2.674221 14.048070 13.162859 8.981971 9.872485 40 H 2.674195 13.214993 11.195962 8.583487 8.044391 41 H 4.599861 10.737611 8.880350 6.245763 6.217902 42 H 11.057540 5.194270 2.568169 4.800000 6.248318 43 H 11.346425 4.809686 3.514587 4.755854 7.299985 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626539 2.240958 0.000000 39 H 8.338429 4.694425 2.459307 0.000000 40 H 6.546127 6.338421 4.959181 4.301991 0.000000 41 H 4.126959 4.792749 4.296605 4.958209 2.482293 42 H 2.485809 7.482398 8.850163 10.701379 8.920643 43 H 3.242136 6.968843 8.560603 10.613260 9.504464 41 42 43 41 H 0.000000 42 H 6.565437 0.000000 43 H 7.117879 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277850 0.0637777 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048837698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.000272 -0.000174 0.000110 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. B after Tr= 0.000207 -0.000127 0.000081 Rot= 1.000000 0.000002 -0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1857 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1762 1266. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000748 0.000000647 -0.000000978 2 9 0.000002921 0.000003485 0.000001301 3 9 0.000003656 0.000002896 0.000000220 4 8 0.000000203 0.000000514 -0.000002009 5 1 0.000000163 0.000000730 0.000000201 6 7 -0.000000388 0.000004077 0.000002048 7 7 -0.000000790 0.000000508 -0.000001354 8 7 0.000001334 0.000002078 0.000003314 9 7 0.000002295 0.000000784 0.000001481 10 7 -0.000001129 -0.000002657 0.000001981 11 6 0.000002790 0.000002460 -0.000001481 12 6 0.000000368 0.000003047 -0.000005116 13 6 0.000001765 0.000001706 -0.000000724 14 6 -0.000003846 -0.000001059 0.000003167 15 6 0.000000317 0.000004810 0.000000876 16 6 0.000001314 0.000000637 -0.000001220 17 6 -0.000002158 -0.000002221 -0.000002322 18 6 0.000001086 0.000005740 0.000002941 19 6 0.000000082 0.000000903 0.000003301 20 6 -0.000005003 -0.000003899 -0.000002204 21 6 0.000003212 0.000001010 -0.000002177 22 6 0.000000400 -0.000000926 -0.000000669 23 6 0.000000187 -0.000004333 0.000000762 24 6 -0.000002515 -0.000000522 -0.000001797 25 6 -0.000001148 -0.000003039 -0.000001089 26 6 -0.000001092 -0.000003943 0.000000827 27 6 -0.000001340 -0.000004431 -0.000000879 28 6 -0.000000444 -0.000000498 0.000002107 29 6 0.000000881 -0.000001941 -0.000001578 30 6 0.000000402 0.000001546 0.000002471 31 6 0.000000921 -0.000006068 -0.000003191 32 1 -0.000000291 0.000002624 0.000000406 33 1 0.000000681 0.000000727 0.000001510 34 1 0.000000128 0.000001103 -0.000000255 35 1 -0.000000621 -0.000000253 0.000000195 36 1 -0.000000566 -0.000000387 0.000001277 37 1 -0.000000592 -0.000000859 -0.000001526 38 1 0.000000047 -0.000000870 -0.000000977 39 1 -0.000000493 -0.000002667 -0.000000682 40 1 -0.000000499 -0.000002390 0.000001016 41 1 -0.000000296 -0.000001299 0.000000627 42 1 0.000000674 0.000000677 0.000000415 43 1 -0.000001868 0.000001553 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003704 RMS 0.000000879 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 8.64D-10 DEPred=-1.76D-10 R=-4.91D+00 Trust test=-4.91D+00 RLast= 6.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00164 0.00266 0.00326 0.00741 Eigenvalues --- 0.01070 0.01233 0.01564 0.01598 0.01761 Eigenvalues --- 0.01817 0.01917 0.01972 0.02010 0.02044 Eigenvalues --- 0.02075 0.02137 0.02147 0.02171 0.02191 Eigenvalues --- 0.02203 0.02210 0.02219 0.02278 0.02362 Eigenvalues --- 0.02475 0.02543 0.02583 0.02805 0.02912 Eigenvalues --- 0.03037 0.03817 0.04013 0.05074 0.05574 Eigenvalues --- 0.05840 0.05900 0.06616 0.06707 0.07438 Eigenvalues --- 0.07549 0.07948 0.09117 0.09856 0.12462 Eigenvalues --- 0.13142 0.13582 0.15026 0.15644 0.15880 Eigenvalues --- 0.15916 0.15987 0.16003 0.16013 0.16127 Eigenvalues --- 0.16307 0.16907 0.17825 0.19257 0.20903 Eigenvalues --- 0.21966 0.22314 0.22789 0.22920 0.23682 Eigenvalues --- 0.23901 0.24356 0.24674 0.24865 0.24908 Eigenvalues --- 0.25386 0.25880 0.27255 0.27629 0.28931 Eigenvalues --- 0.29592 0.30499 0.30617 0.32033 0.32483 Eigenvalues --- 0.33066 0.33764 0.34337 0.34395 0.34923 Eigenvalues --- 0.35040 0.35252 0.35263 0.35418 0.35445 Eigenvalues --- 0.35525 0.35630 0.35689 0.35756 0.35972 Eigenvalues --- 0.36196 0.36463 0.38880 0.40134 0.41915 Eigenvalues --- 0.42586 0.43474 0.45638 0.45948 0.46351 Eigenvalues --- 0.46569 0.47458 0.48046 0.48917 0.49781 Eigenvalues --- 0.50135 0.51554 0.51867 0.52675 0.53270 Eigenvalues --- 0.54908 0.55483 0.56779 0.60276 0.61015 Eigenvalues --- 0.64663 0.67216 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.56089623D-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: 0.87312 0.12688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021911 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 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00001 -0.00001 2.53568 R4 2.54984 0.00000 0.00000 0.00001 0.00001 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00001 -0.00001 2.49868 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00001 0.00001 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00001 0.00001 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00001 2.06608 R21 2.94972 0.00000 -0.00000 -0.00002 -0.00002 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79964 -0.00000 0.00000 0.00001 0.00001 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00001 -0.00001 2.78133 R25 2.98065 0.00000 0.00000 0.00001 0.00001 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74575 0.00000 0.00000 0.00002 0.00002 2.74577 R29 2.54373 -0.00000 -0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00001 0.00001 2.64709 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00001 -0.00001 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87029 0.00000 0.00000 0.00001 0.00001 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00001 1.91218 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27352 0.00000 0.00000 0.00001 0.00001 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15960 0.00000 0.00000 0.00001 0.00001 2.15961 A11 2.12499 -0.00000 -0.00000 -0.00001 -0.00001 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21694 0.00000 0.00000 0.00001 0.00001 2.21695 A14 2.14202 -0.00000 -0.00000 -0.00001 -0.00001 2.14201 A15 1.92409 0.00000 0.00000 0.00001 0.00002 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87328 -0.00000 -0.00000 -0.00001 -0.00001 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 0.00001 0.00001 1.97949 A22 2.00578 0.00000 0.00000 0.00002 0.00002 2.00580 A23 2.00201 0.00000 0.00000 0.00001 0.00001 2.00202 A24 2.11737 -0.00000 -0.00000 -0.00001 -0.00002 2.11735 A25 2.10855 -0.00000 -0.00000 -0.00003 -0.00004 2.10851 A26 2.03194 -0.00000 0.00000 0.00002 0.00002 2.03196 A27 2.14728 0.00000 0.00000 0.00003 0.00003 2.14731 A28 1.94754 -0.00000 -0.00000 -0.00002 -0.00002 1.94752 A29 2.07653 0.00000 -0.00000 -0.00002 -0.00002 2.07651 A30 2.10659 0.00000 0.00000 0.00001 0.00001 2.10660 A31 2.10011 0.00000 -0.00000 -0.00001 -0.00001 2.10010 A32 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A34 2.10967 0.00000 0.00000 0.00001 0.00001 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00001 -0.00001 2.07426 A36 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01755 -0.00000 -0.00000 -0.00002 -0.00002 2.01753 A38 2.06529 -0.00000 -0.00000 -0.00001 -0.00001 2.06528 A39 2.18087 0.00000 0.00000 0.00003 0.00003 2.18091 A40 2.15338 0.00000 0.00000 0.00001 0.00001 2.15339 A41 2.06064 0.00000 0.00000 0.00002 0.00002 2.06066 A42 2.12900 -0.00000 0.00000 0.00001 0.00001 2.12901 A43 2.08501 0.00000 -0.00000 -0.00002 -0.00002 2.08498 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03212 0.00000 0.00000 0.00002 0.00002 2.03214 A46 2.12845 -0.00000 -0.00000 -0.00002 -0.00002 2.12843 A47 1.93508 0.00000 0.00000 0.00002 0.00002 1.93510 A48 1.94950 -0.00000 -0.00000 -0.00001 -0.00001 1.94949 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93216 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A54 2.25102 0.00000 0.00000 0.00001 0.00001 2.25103 A55 1.99650 0.00000 0.00000 0.00000 0.00000 1.99650 A56 2.07840 -0.00000 -0.00000 -0.00001 -0.00001 2.07839 A57 2.20828 0.00000 0.00000 0.00001 0.00001 2.20828 A58 2.11658 0.00000 -0.00000 0.00000 0.00000 2.11659 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00001 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09091 -0.00000 -0.00000 -0.00001 -0.00001 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14167 0.00000 -0.00000 0.00001 0.00001 3.14168 A77 3.14164 -0.00000 -0.00000 -0.00001 -0.00001 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13764 0.00000 0.00000 0.00001 0.00002 3.13766 D3 -0.00907 0.00000 0.00000 0.00002 0.00002 -0.00905 D4 3.13170 -0.00000 -0.00001 0.00002 0.00001 3.13171 D5 -0.89811 -0.00000 0.00001 0.00005 0.00006 -0.89805 D6 1.64430 -0.00000 0.00001 0.00007 0.00008 1.64438 D7 2.86384 0.00000 0.00001 0.00009 0.00010 2.86393 D8 -0.00674 0.00000 0.00000 0.00001 0.00001 -0.00674 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13456 D10 0.00552 -0.00000 -0.00000 -0.00001 -0.00001 0.00551 D11 -3.13132 -0.00000 -0.00000 -0.00002 -0.00003 -3.13135 D12 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13374 0.00000 -0.00000 -0.00000 -0.00001 3.13374 D14 0.00508 -0.00000 -0.00000 -0.00001 -0.00001 0.00507 D15 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D16 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13425 0.00000 0.00000 0.00002 0.00002 3.13427 D18 -3.13701 0.00000 0.00000 0.00001 0.00001 -3.13700 D19 0.00007 0.00000 0.00001 0.00003 0.00003 0.00010 D20 -0.82760 0.00000 -0.00000 -0.00003 -0.00003 -0.82763 D21 -2.98087 -0.00000 -0.00000 -0.00004 -0.00004 -2.98091 D22 1.22535 -0.00000 -0.00000 -0.00004 -0.00004 1.22531 D23 2.30591 0.00000 -0.00001 -0.00004 -0.00005 2.30587 D24 0.15265 -0.00000 -0.00001 -0.00004 -0.00005 0.15259 D25 -1.92432 -0.00000 -0.00001 -0.00004 -0.00005 -1.92437 D26 -0.00556 -0.00000 -0.00000 -0.00002 -0.00002 -0.00558 D27 -3.13534 -0.00000 -0.00000 -0.00003 -0.00004 -3.13537 D28 -0.00173 0.00000 0.00000 0.00004 0.00004 -0.00169 D29 -3.13785 0.00000 0.00000 0.00001 0.00001 -3.13784 D30 1.20785 0.00000 -0.00001 -0.00005 -0.00005 1.20780 D31 -1.29191 -0.00000 -0.00001 -0.00008 -0.00008 -1.29200 D32 -2.59600 -0.00000 -0.00001 -0.00006 -0.00007 -2.59607 D33 -2.96635 0.00000 -0.00000 -0.00004 -0.00004 -2.96639 D34 0.81707 0.00000 -0.00001 -0.00007 -0.00008 0.81700 D35 -0.48701 0.00000 -0.00001 -0.00006 -0.00006 -0.48708 D36 -0.86407 -0.00000 -0.00001 -0.00005 -0.00005 -0.86412 D37 2.91935 -0.00000 -0.00001 -0.00008 -0.00009 2.91927 D38 1.61527 -0.00000 -0.00001 -0.00007 -0.00007 1.61519 D39 -0.03995 -0.00000 0.00000 0.00004 0.00004 -0.03991 D40 -2.56012 0.00000 0.00000 0.00000 0.00000 -2.56011 D41 2.45090 0.00000 0.00001 0.00006 0.00007 2.45097 D42 -0.06926 0.00000 0.00000 0.00003 0.00003 -0.06923 D43 0.07410 -0.00000 -0.00000 -0.00005 -0.00005 0.07405 D44 2.66949 -0.00000 -0.00000 -0.00003 -0.00003 2.66946 D45 -2.39733 0.00000 -0.00000 -0.00003 -0.00003 -2.39736 D46 0.19806 -0.00000 -0.00000 -0.00001 -0.00001 0.19805 D47 -2.86995 -0.00000 -0.00001 -0.00013 -0.00015 -2.87010 D48 0.28670 -0.00000 -0.00001 -0.00011 -0.00012 0.28658 D49 -0.28098 -0.00000 -0.00001 -0.00009 -0.00010 -0.28108 D50 2.87567 -0.00000 -0.00001 -0.00006 -0.00007 2.87560 D51 2.29955 0.00000 -0.00001 -0.00014 -0.00015 2.29940 D52 -0.82699 0.00000 -0.00001 -0.00011 -0.00012 -0.82710 D53 0.06199 -0.00000 0.00002 0.00015 0.00017 0.06216 D54 3.06637 0.00000 0.00002 0.00017 0.00019 3.06656 D55 -2.48436 -0.00000 0.00001 0.00011 0.00012 -2.48424 D56 0.52002 0.00000 0.00001 0.00012 0.00014 0.52016 D57 1.22926 -0.00000 0.00002 0.00017 0.00019 1.22944 D58 -2.04955 0.00000 0.00002 0.00018 0.00020 -2.04934 D59 -0.20653 -0.00000 0.00000 0.00004 0.00004 -0.20650 D60 -2.55855 -0.00000 0.00000 0.00005 0.00005 -2.55850 D61 2.32196 -0.00000 -0.00000 -0.00003 -0.00003 2.32193 D62 -0.03006 0.00000 -0.00000 -0.00002 -0.00002 -0.03007 D63 3.13393 0.00000 0.00000 0.00003 0.00004 3.13397 D64 -0.21003 -0.00000 0.00000 0.00002 0.00002 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91641 -0.00000 -0.00000 -0.00001 -0.00001 2.91639 D67 -2.83376 -0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50801 -0.00000 -0.00000 -0.00000 -0.00000 0.50800 D69 0.50607 0.00000 0.00000 0.00002 0.00002 0.50609 D70 -2.43535 0.00000 -0.00000 0.00001 0.00001 -2.43534 D71 -0.27037 0.00000 0.00000 0.00001 0.00002 -0.27035 D72 2.65602 0.00000 0.00001 0.00002 0.00003 2.65605 D73 2.74681 0.00000 -0.00001 -0.00008 -0.00008 2.74672 D74 -0.25200 -0.00000 -0.00001 -0.00009 -0.00010 -0.25211 D75 -0.11270 -0.00000 -0.00000 0.00006 0.00006 -0.11264 D76 3.01563 0.00000 -0.00000 0.00008 0.00007 3.01571 D77 1.20688 -0.00000 -0.00001 0.00004 0.00003 1.20691 D78 -1.94797 0.00000 -0.00000 0.00005 0.00005 -1.94792 D79 -2.72999 -0.00000 -0.00000 0.00004 0.00003 -2.72995 D80 0.39835 0.00000 -0.00000 0.00005 0.00005 0.39840 D81 0.00817 -0.00000 -0.00000 -0.00004 -0.00004 0.00813 D82 -3.13937 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13251 -0.00000 0.00000 -0.00003 -0.00003 -3.13254 D84 0.00313 0.00000 0.00001 -0.00001 -0.00000 0.00313 D85 -3.06034 0.00000 0.00003 -0.00030 -0.00028 -3.06062 D86 0.08258 0.00000 0.00003 -0.00030 -0.00028 0.08230 D87 0.08745 -0.00000 0.00003 -0.00033 -0.00031 0.08715 D88 -3.05281 -0.00000 0.00003 -0.00033 -0.00031 -3.05312 D89 -3.13545 -0.00000 0.00000 -0.00002 -0.00002 -3.13547 D90 0.01176 -0.00000 0.00000 -0.00004 -0.00004 0.01172 D91 0.00482 0.00000 0.00000 -0.00002 -0.00001 0.00481 D92 -3.13115 0.00000 0.00000 -0.00004 -0.00004 -3.13119 D93 3.13655 0.00000 -0.00000 0.00002 0.00002 3.13656 D94 -0.00394 0.00000 0.00000 0.00002 0.00002 -0.00392 D95 -0.00375 -0.00000 -0.00000 0.00002 0.00001 -0.00374 D96 3.13895 0.00000 -0.00000 0.00002 0.00002 3.13896 D97 -0.00245 -0.00000 -0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D99 3.13360 -0.00000 -0.00000 0.00003 0.00002 3.13363 D100 -0.00530 -0.00000 -0.00000 0.00002 0.00002 -0.00529 D101 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13788 0.00000 -0.00000 0.00002 0.00002 3.13790 D104 -0.00214 -0.00000 -0.00000 0.00001 0.00001 -0.00213 D105 0.00209 -0.00000 -0.00000 -0.00001 -0.00001 0.00208 D106 -3.14066 -0.00000 -0.00000 -0.00001 -0.00001 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001107 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.000689D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647206 5.300846 7.296968 2 9 0 -1.111902 7.920655 3.843060 3 9 0 3.888385 9.620355 3.883555 4 8 0 3.115418 5.624540 4.903772 5 1 0 3.257345 5.387639 3.965635 6 7 0 5.255962 7.457513 0.950065 7 7 0 4.349359 6.053482 2.457844 8 7 0 4.951154 7.088782 3.081959 9 7 0 2.054295 7.542681 8.479319 10 7 0 -0.391092 9.413590 15.446431 11 6 0 4.555398 6.320547 1.180802 12 6 0 5.483200 7.915066 2.169632 13 6 0 4.939564 7.173846 4.534365 14 6 0 3.539888 6.927069 5.063267 15 6 0 2.419465 8.005338 4.927445 16 6 0 1.063619 7.509016 4.595439 17 6 0 0.117056 8.359656 4.155204 18 6 0 0.345368 9.791010 4.256745 19 6 0 1.632948 10.179786 4.202801 20 6 0 2.658577 9.344395 4.365305 21 6 0 3.075592 7.577854 6.296612 22 6 0 2.296390 6.917791 7.364856 23 6 0 1.009373 5.522467 8.872400 24 6 0 1.323885 6.764978 9.351228 25 6 0 0.953328 7.318352 10.667575 26 6 0 0.295360 6.536245 11.626415 27 6 0 -0.053632 7.070244 12.856464 28 6 0 0.257689 8.404787 13.144137 29 6 0 0.917990 9.195807 12.197811 30 6 0 1.261315 8.651081 10.969492 31 6 0 -0.101720 8.963533 14.419420 32 1 0 4.187290 5.673309 0.398023 33 1 0 6.010965 8.818904 2.437481 34 1 0 0.834649 6.458199 4.722838 35 1 0 -0.486162 10.426882 4.555482 36 1 0 3.702758 8.371942 6.689550 37 1 0 0.445550 4.733661 9.348369 38 1 0 0.055620 5.499330 11.418027 39 1 0 -0.562340 6.461524 13.595298 40 1 0 1.156797 10.228185 12.427408 41 1 0 1.772164 9.254282 10.228631 42 1 0 5.325987 8.148840 4.820187 43 1 0 5.584939 6.391989 4.943680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138634 0.000000 3 F 5.944109 5.281429 0.000000 4 O 2.826272 4.926204 4.195815 0.000000 5 H 3.701063 5.051882 4.280284 0.977940 0.000000 6 N 7.612983 7.009537 3.892752 4.855256 4.168033 7 N 5.593319 5.935531 3.868816 2.772934 1.977188 8 N 5.646157 6.167004 2.860227 2.972026 2.558077 9 N 2.567002 5.626951 5.366718 4.194018 5.144403 10 N 9.353238 11.721205 12.331130 11.738832 12.701498 11 C 6.848712 6.462681 4.317235 4.051971 3.211005 12 C 6.916544 6.804099 2.896374 4.281171 3.816798 13 C 4.688254 6.136437 2.741156 2.421635 2.518700 14 C 3.349069 4.910730 2.960906 1.379201 1.911667 15 C 3.677676 3.695080 2.419858 2.480546 2.911952 16 C 3.537633 2.338464 3.597754 2.802891 3.115980 17 C 4.644175 1.341825 3.985734 4.126910 4.327844 18 C 5.576676 2.406865 3.566702 5.044928 5.287157 19 C 5.777381 3.573134 2.345608 4.841420 5.065529 20 C 5.095861 4.064023 1.349321 3.786288 4.021713 21 C 2.868059 4.865443 3.264244 2.399381 3.203675 22 C 1.743720 5.002523 4.685910 2.898317 3.849611 23 C 1.714039 5.961994 7.068944 4.493980 5.398880 24 C 2.543267 6.132582 6.680216 4.928495 5.885572 25 C 3.989083 7.155553 7.741879 6.384752 7.345212 26 C 4.700831 8.029794 9.075981 7.346963 8.293383 27 C 6.077139 9.115075 10.126977 8.682065 9.635382 28 C 6.764214 9.413831 10.020875 9.154235 10.116622 29 C 6.302439 8.691855 8.839136 8.413421 9.367148 30 C 4.986023 7.546636 7.619153 7.027846 7.980490 31 C 8.197764 10.675554 11.285247 10.585198 11.547812 32 H 7.361127 6.708225 5.274225 4.631745 3.697872 33 H 7.418473 7.315581 2.690502 4.966965 4.657387 34 H 2.936981 2.588793 4.475370 2.435084 2.754798 35 H 6.192193 2.679602 4.498737 6.012918 6.305215 36 H 3.745114 5.611338 3.076783 3.328992 4.064993 37 H 2.444161 6.549124 8.099202 5.260828 6.108004 38 H 4.422179 8.037789 9.404318 7.198164 8.111823 39 H 6.774823 9.876094 11.140248 9.474655 10.415068 40 H 7.130258 9.174025 8.990465 9.035201 9.972201 41 H 4.923405 7.132455 6.698686 6.582818 7.508783 42 H 5.270573 6.515617 2.260384 3.356440 3.554401 43 H 4.715326 6.956713 3.797961 2.586330 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182151 6.613864 6.142420 0.000000 10 N 15.679926 14.229041 13.668376 7.617143 0.000000 11 C 1.355257 1.320838 2.088350 7.811369 15.412425 12 C 1.322246 2.198672 1.340954 7.190843 14.595420 13 C 3.609402 2.432180 1.454941 4.901375 12.349313 14 C 4.488286 2.864721 2.437910 3.775629 11.377411 15 C 4.915829 3.692311 3.264252 3.600447 10.978683 16 C 5.555820 4.181385 4.192869 4.008379 11.112498 17 C 6.123326 5.109976 5.112287 4.808151 11.351687 18 C 6.363432 5.765163 5.467671 5.079916 11.220245 19 C 5.578288 5.239289 4.671304 5.041871 11.450022 20 C 4.687281 4.162603 3.462756 4.531715 11.493329 21 C 5.775297 4.322307 3.753787 2.410082 9.955250 22 C 7.085189 5.388922 5.041846 1.300433 8.874876 23 C 9.194634 7.251483 7.177756 2.308168 7.766597 24 C 9.301633 7.561645 7.250219 1.377878 6.863511 25 C 10.628359 8.973996 8.577697 2.459860 5.388410 26 C 11.808503 10.036467 9.746253 3.743124 4.831444 27 C 13.042396 11.338053 10.981311 4.881183 3.508999 28 C 13.212700 11.681920 11.180694 5.072627 2.595988 29 C 12.179961 10.794233 10.188460 4.225067 3.509225 30 C 10.852223 9.419751 8.846970 2.838720 4.832685 31 C 14.573825 13.090447 12.553257 6.477038 1.158032 32 H 2.151788 2.100871 3.128988 8.564553 16.168051 33 H 2.153095 3.226284 2.128819 7.334016 14.511126 34 H 5.897496 4.200855 4.476130 4.095704 11.190720 35 H 7.401904 6.849013 6.548175 5.492635 10.938398 36 H 6.015838 4.868335 4.027369 2.570677 9.722531 37 H 10.054399 8.028760 8.069384 3.351701 7.732274 38 H 11.851424 9.951289 9.797073 4.099511 5.634627 39 H 13.955162 12.179252 11.887909 5.847129 3.488655 40 H 12.498367 11.269996 10.563637 4.858481 3.489129 41 H 10.072588 8.790460 8.116052 2.463588 5.650707 42 H 3.932007 3.305298 2.070183 4.945770 12.132668 43 H 4.146387 2.796538 2.086435 5.127405 12.455954 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058653 3.622945 1.516485 0.000000 15 C 4.630125 4.123124 2.682683 1.560916 0.000000 16 C 5.026403 5.057877 3.890889 2.586394 1.481513 17 C 5.718733 5.738960 4.980611 3.820035 2.454177 18 C 6.263377 5.854274 5.294644 4.365501 2.817861 19 C 5.706743 4.907869 4.480995 3.867427 2.423209 20 C 4.783581 3.852592 3.153215 2.665957 1.471818 21 C 5.471943 4.789808 2.596753 1.469773 1.577297 22 C 6.610774 6.175813 3.881186 2.616043 2.671868 23 C 8.507168 8.406352 6.082104 4.783921 4.869874 24 C 8.797504 8.378421 6.036761 4.829447 4.723203 25 C 10.196538 9.648360 7.316230 6.184792 5.964109 26 C 11.282964 10.874079 8.501314 7.331754 7.179572 27 C 12.574828 12.065597 9.705672 8.582995 8.358227 28 C 12.881605 12.164932 9.877416 8.846295 8.505697 29 C 11.952922 11.092602 8.887620 7.932417 7.518635 30 C 10.587768 9.787931 7.557950 6.561068 6.185842 31 C 14.280586 13.503627 11.239743 10.244320 9.867731 32 H 1.080353 3.137428 4.463950 4.873966 5.392515 33 H 3.152730 1.080371 2.872462 4.071856 4.445298 34 H 5.138963 5.500033 4.171091 2.766596 2.224218 35 H 7.325830 6.901797 6.326230 5.358696 3.800645 36 H 5.939825 4.879382 2.758612 2.181508 2.210487 37 H 9.279990 9.329176 7.023197 5.722593 5.843354 38 H 11.212635 10.992144 8.604749 7.386578 7.348163 39 H 13.428732 13.007967 10.624446 9.478426 9.295494 40 H 12.381691 11.370588 9.270299 8.414693 7.923688 41 H 9.910419 8.972891 6.839978 5.934792 5.484655 42 H 4.145068 2.665485 1.087028 2.177604 2.912038 43 H 3.901834 3.166301 1.093320 2.117272 3.552940 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453001 0.000000 19 C 2.758860 2.369191 1.346075 0.000000 20 C 2.442430 2.733711 2.358428 1.332741 0.000000 21 C 2.635672 3.734940 4.063649 3.638038 2.650380 22 C 3.088517 4.138881 4.660710 4.591225 3.875163 23 C 4.716112 5.576541 6.321837 6.624546 6.135218 24 C 4.820670 5.567594 6.005674 6.185688 5.770114 25 C 6.076129 6.647905 6.897999 7.102322 6.836031 26 C 7.139406 7.692569 8.056552 8.377026 8.135982 27 C 8.347773 8.797935 9.028673 9.348780 9.199327 28 C 8.633202 8.990147 8.995279 9.218972 9.149591 29 C 7.788615 8.125526 7.983902 8.086999 8.024952 30 C 6.478576 6.915836 6.870180 6.947169 6.785891 31 C 9.999212 10.284292 10.206104 10.433966 10.433097 32 H 5.544857 6.156271 6.826827 6.427234 5.617220 33 H 5.554171 6.156268 6.029403 4.912778 3.902711 34 H 1.082994 2.110139 3.400628 3.841606 3.432881 35 H 3.304143 2.190324 1.088586 2.162422 3.331265 36 H 3.477785 4.390935 4.382277 3.706255 2.727286 37 H 5.538497 6.342296 7.177148 7.585978 7.140538 38 H 7.183495 7.806013 8.353827 8.743804 8.443979 39 H 9.205349 9.652972 9.955802 10.337493 10.192057 40 H 8.291098 8.544111 8.222486 8.238521 8.248268 41 H 5.939768 6.358165 6.163379 6.098079 5.930636 42 H 4.315978 5.255436 5.274538 4.259630 2.958268 43 H 4.670263 5.864396 6.283178 5.523996 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865867 3.587787 2.539881 1.475229 0.000000 26 C 6.100937 4.723408 3.020291 2.507320 1.401423 27 C 7.285696 5.975250 4.404358 3.778547 2.422140 28 C 7.450704 6.306152 5.207739 4.267541 2.792422 29 C 6.488233 5.517862 4.955819 3.765198 2.422336 30 C 5.126327 4.131475 3.774851 2.485976 1.400778 31 C 8.831502 7.726763 6.621548 5.705485 4.230377 32 H 6.297342 7.325366 9.051904 9.463124 10.891665 33 H 5.004949 6.456881 8.791507 8.601583 9.775776 34 H 2.958415 3.054205 4.257345 4.664275 6.007815 35 H 4.882068 5.286671 6.702663 6.299602 7.006623 36 H 1.085501 2.132712 4.487612 3.914831 4.949151 37 H 4.931508 3.482866 1.080119 2.213081 2.945974 38 H 6.298363 4.843685 2.718529 2.735327 2.162845 39 H 8.231134 6.870148 5.065361 4.654252 3.406313 40 H 6.949294 6.155227 5.899458 4.635148 3.406691 41 H 4.468793 3.732990 4.043223 2.677204 2.147321 42 H 2.751387 4.143582 6.476991 6.201792 7.348591 43 H 3.087640 4.117416 6.093169 6.141839 7.421114 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455465 3.722565 32 H 11.915056 13.234410 13.614924 12.740930 11.365933 33 H 11.059619 12.181641 12.161586 11.015648 9.766400 34 H 6.925048 8.204847 8.662585 7.960946 6.634114 35 H 8.108385 8.964396 8.854783 7.867171 6.880891 36 H 6.273180 7.337283 7.316507 6.226928 4.935228 37 H 2.908841 4.244471 5.283967 5.315380 4.317371 38 H 1.084478 2.132794 3.385553 3.875008 3.404176 39 H 2.148892 1.084067 2.156912 3.408908 3.874885 40 H 3.874801 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615823 9.730643 9.748913 8.657708 7.388353 43 H 8.524048 9.739901 9.983909 9.069963 7.752912 31 32 33 34 35 31 C 0.000000 32 H 15.027333 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058687 5.528135 6.131071 0.000000 35 H 9.979301 7.856340 7.020270 4.186048 0.000000 36 H 8.635678 6.862995 4.858774 3.969435 5.130699 37 H 6.626226 9.746397 9.768492 4.951865 7.500174 38 H 4.586264 11.770363 11.275456 6.808220 8.465743 39 H 2.674210 14.048073 13.162921 8.981767 9.871583 40 H 2.674195 13.215025 11.195878 8.583529 8.044005 41 H 4.599857 10.737647 8.880260 6.245861 6.217688 42 H 11.057531 5.194268 2.568165 4.799986 6.248250 43 H 11.346390 4.809669 3.514605 4.755882 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626614 2.240932 0.000000 39 H 8.338473 4.694439 2.459309 0.000000 40 H 6.546035 6.338465 4.959184 4.301992 0.000000 41 H 4.126841 4.792783 4.296608 4.958210 2.482294 42 H 2.485792 7.482415 8.850320 10.701496 8.920518 43 H 3.242049 6.968835 8.560805 10.613405 9.504264 41 42 43 41 H 0.000000 42 H 6.565282 0.000000 43 H 7.117632 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277840 0.0637786 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060808785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000196 -0.000167 0.000119 Rot= 1.000000 0.000004 -0.000002 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1219 348. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3276 2678. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 0.000000142 -0.000000089 -0.000001013 2 9 -0.000000374 0.000001026 -0.000000423 3 9 -0.000000327 0.000000901 0.000001215 4 8 -0.000000189 0.000000601 -0.000000600 5 1 0.000000141 0.000001315 -0.000001145 6 7 0.000000164 0.000001839 0.000000257 7 7 0.000000578 0.000002195 -0.000000448 8 7 0.000000326 0.000001559 -0.000000489 9 7 -0.000000533 -0.000000728 0.000000101 10 7 -0.000000523 -0.000004061 0.000000358 11 6 -0.000000130 0.000002276 -0.000000963 12 6 0.000000460 0.000002269 0.000001669 13 6 -0.000000220 0.000000812 0.000000084 14 6 0.000001199 0.000002216 -0.000000838 15 6 -0.000000404 -0.000000482 -0.000000333 16 6 0.000000164 0.000000978 0.000000118 17 6 0.000000657 0.000002234 0.000000906 18 6 -0.000000020 0.000000329 0.000000486 19 6 0.000000406 0.000000960 0.000000913 20 6 0.000001404 0.000002266 0.000001202 21 6 -0.000000525 -0.000000042 0.000001000 22 6 -0.000000143 -0.000000279 -0.000000533 23 6 -0.000000572 -0.000000335 -0.000000974 24 6 0.000000370 -0.000001097 -0.000000378 25 6 -0.000000160 -0.000001403 -0.000000086 26 6 -0.000000266 -0.000001834 -0.000000760 27 6 -0.000000341 -0.000002346 -0.000000550 28 6 -0.000000479 -0.000003228 0.000000004 29 6 -0.000000490 -0.000002300 0.000000858 30 6 -0.000000280 -0.000002347 0.000000090 31 6 -0.000000459 -0.000002333 0.000001125 32 1 0.000000449 0.000002793 -0.000000923 33 1 0.000000327 0.000002013 0.000000635 34 1 0.000000101 0.000001007 -0.000000609 35 1 0.000000362 0.000001419 0.000001099 36 1 0.000000135 0.000000243 0.000000160 37 1 -0.000000294 -0.000001189 -0.000001386 38 1 -0.000000302 -0.000002056 -0.000001115 39 1 -0.000000456 -0.000002936 -0.000000613 40 1 -0.000000302 -0.000002359 0.000001073 41 1 -0.000000136 -0.000001368 0.000000647 42 1 0.000000197 0.000000939 0.000000441 43 1 0.000000339 0.000000622 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004061 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000756 RMS 0.000000199 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 68 90 91 93 117 118 119 DE= -9.83D-10 DEPred=-1.00D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 8.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00155 0.00288 0.00304 0.00677 Eigenvalues --- 0.01129 0.01211 0.01564 0.01596 0.01760 Eigenvalues --- 0.01815 0.01899 0.01967 0.02008 0.02039 Eigenvalues --- 0.02073 0.02128 0.02145 0.02171 0.02188 Eigenvalues --- 0.02197 0.02206 0.02223 0.02265 0.02367 Eigenvalues --- 0.02473 0.02528 0.02573 0.02709 0.02841 Eigenvalues --- 0.03074 0.03876 0.03997 0.05027 0.05526 Eigenvalues --- 0.05721 0.05879 0.06594 0.06701 0.07418 Eigenvalues --- 0.07556 0.07941 0.09138 0.09999 0.12454 Eigenvalues --- 0.13193 0.14003 0.15285 0.15614 0.15882 Eigenvalues --- 0.15916 0.15986 0.16004 0.16035 0.16142 Eigenvalues --- 0.16307 0.16976 0.17835 0.19159 0.20798 Eigenvalues --- 0.21967 0.22327 0.22781 0.22903 0.23694 Eigenvalues --- 0.23907 0.24291 0.24577 0.24913 0.24922 Eigenvalues --- 0.25440 0.25902 0.27264 0.27611 0.28279 Eigenvalues --- 0.29684 0.30327 0.30901 0.32216 0.32400 Eigenvalues --- 0.33058 0.33497 0.34011 0.34367 0.34948 Eigenvalues --- 0.35042 0.35262 0.35315 0.35421 0.35446 Eigenvalues --- 0.35506 0.35622 0.35690 0.35755 0.35969 Eigenvalues --- 0.36218 0.36474 0.38730 0.40122 0.41777 Eigenvalues --- 0.42598 0.43434 0.45765 0.46003 0.46466 Eigenvalues --- 0.46652 0.47539 0.48090 0.49142 0.49589 Eigenvalues --- 0.49939 0.51209 0.51862 0.52557 0.53361 Eigenvalues --- 0.54773 0.55782 0.57000 0.59741 0.61074 Eigenvalues --- 0.64731 0.68082 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.91322952D-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: -0.17363 1.17363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039108 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00001 -0.00001 0.00000 2.53568 R4 2.54985 -0.00000 -0.00001 0.00001 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00001 -0.00001 0.00000 2.49869 R9 2.55185 0.00000 -0.00001 0.00000 -0.00000 2.55184 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00001 0.00001 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 -0.00001 0.00001 -0.00000 2.86574 R19 2.05419 0.00000 -0.00000 0.00000 -0.00000 2.05418 R20 2.06608 0.00000 0.00001 -0.00001 0.00000 2.06608 R21 2.94970 -0.00000 0.00002 -0.00003 -0.00000 2.94970 R22 2.77747 0.00000 0.00001 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00002 0.00001 -0.00000 2.79965 R24 2.78133 0.00000 0.00001 -0.00001 0.00000 2.78134 R25 2.98066 -0.00000 -0.00001 0.00002 0.00001 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00003 0.00002 -0.00001 2.74577 R29 2.54371 0.00000 0.00001 -0.00001 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00001 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64709 -0.00000 -0.00001 0.00001 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00001 -0.00001 0.00000 2.71734 R45 2.62077 0.00000 0.00001 -0.00001 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00001 0.00001 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00001 -0.00000 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00001 -0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00001 0.00001 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00001 0.00000 1.99860 A10 2.15961 0.00000 -0.00001 0.00001 -0.00000 2.15960 A11 2.12498 0.00000 0.00001 -0.00001 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00001 0.00000 1.92422 A13 2.21695 -0.00000 -0.00001 0.00001 -0.00000 2.21695 A14 2.14201 0.00000 0.00002 -0.00001 0.00000 2.14201 A15 1.92410 -0.00000 -0.00002 0.00002 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00001 -0.00001 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00001 0.00001 -0.00000 1.97949 A22 2.00580 -0.00000 -0.00002 0.00002 -0.00001 2.00579 A23 2.00202 -0.00000 -0.00001 0.00000 -0.00001 2.00201 A24 2.11735 0.00000 0.00002 -0.00001 0.00001 2.11736 A25 2.10851 0.00000 0.00004 -0.00004 0.00001 2.10852 A26 2.03196 0.00000 -0.00002 0.00002 0.00000 2.03196 A27 2.14731 -0.00000 -0.00003 0.00003 -0.00000 2.14730 A28 1.94752 0.00000 0.00002 -0.00002 0.00000 1.94753 A29 2.07651 -0.00000 0.00003 -0.00002 0.00001 2.07652 A30 2.10660 -0.00000 -0.00001 -0.00000 -0.00001 2.10659 A31 2.10010 -0.00000 0.00001 -0.00001 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A33 2.09759 0.00000 -0.00001 0.00001 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00001 0.00001 -0.00000 2.10967 A35 2.07426 0.00000 0.00001 -0.00001 0.00000 2.07427 A36 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01753 0.00000 0.00002 -0.00002 0.00000 2.01753 A38 2.06528 0.00000 0.00001 -0.00001 0.00000 2.06528 A39 2.18091 -0.00000 -0.00004 0.00003 -0.00001 2.18090 A40 2.15339 0.00000 -0.00001 0.00001 -0.00001 2.15339 A41 2.06066 -0.00000 -0.00002 0.00002 -0.00000 2.06065 A42 2.12901 0.00000 -0.00001 0.00001 0.00000 2.12901 A43 2.08498 -0.00000 0.00003 -0.00002 0.00000 2.08499 A44 2.18385 0.00000 0.00000 0.00000 0.00001 2.18385 A45 2.03214 -0.00000 -0.00003 0.00002 -0.00001 2.03213 A46 2.12843 0.00000 0.00002 -0.00001 0.00001 2.12844 A47 1.93510 -0.00000 -0.00002 0.00002 -0.00001 1.93509 A48 1.94949 0.00000 0.00001 -0.00001 0.00000 1.94950 A49 1.99286 0.00000 0.00000 -0.00000 0.00000 1.99286 A50 2.19238 -0.00000 -0.00000 0.00001 0.00000 2.19239 A51 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00001 -0.00001 -0.00000 1.93215 A53 2.10001 -0.00000 0.00000 0.00001 0.00001 2.10002 A54 2.25103 0.00000 -0.00001 -0.00001 -0.00001 2.25101 A55 1.99650 0.00000 -0.00000 0.00001 0.00000 1.99650 A56 2.07839 0.00000 0.00001 -0.00000 0.00001 2.07840 A57 2.20828 -0.00000 -0.00001 -0.00000 -0.00001 2.20827 A58 2.11659 -0.00000 -0.00000 -0.00000 -0.00001 2.11658 A59 2.08746 0.00000 0.00001 -0.00000 0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00001 0.00000 2.07914 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00001 2.10124 A63 2.07531 0.00000 -0.00000 0.00001 0.00001 2.07532 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00001 0.00000 2.10001 A68 2.09090 0.00000 0.00001 -0.00001 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00001 0.00002 0.00001 3.14169 A77 3.14163 0.00000 0.00001 -0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 -0.00000 0.00860 D2 3.13766 -0.00000 -0.00002 0.00001 -0.00001 3.13764 D3 -0.00905 -0.00000 -0.00003 0.00001 -0.00001 -0.00906 D4 3.13171 0.00000 -0.00002 -0.00005 -0.00006 3.13165 D5 -0.89805 0.00000 -0.00007 0.00006 -0.00001 -0.89806 D6 1.64438 0.00000 -0.00009 0.00008 -0.00001 1.64437 D7 2.86393 -0.00000 -0.00011 0.00010 -0.00001 2.86392 D8 -0.00674 -0.00000 -0.00001 0.00001 -0.00000 -0.00674 D9 3.13456 0.00000 0.00001 -0.00001 0.00000 3.13457 D10 0.00551 0.00000 0.00001 -0.00000 0.00000 0.00551 D11 -3.13135 0.00000 0.00003 -0.00003 -0.00000 -3.13135 D12 -0.00130 -0.00000 -0.00000 0.00001 0.00000 -0.00130 D13 3.13374 -0.00000 0.00001 0.00000 0.00001 3.13375 D14 0.00507 0.00000 0.00001 -0.00001 -0.00000 0.00507 D15 -3.13623 -0.00000 -0.00001 0.00001 -0.00001 -3.13624 D16 -0.00283 -0.00000 -0.00000 -0.00000 -0.00001 -0.00284 D17 3.13427 -0.00000 -0.00003 0.00003 0.00000 3.13427 D18 -3.13700 0.00000 -0.00002 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-0.00006 0.00001 -0.86412 D37 2.91927 0.00000 0.00010 -0.00009 0.00001 2.91928 D38 1.61519 -0.00000 0.00009 -0.00008 0.00000 1.61520 D39 -0.03991 0.00000 -0.00005 0.00003 -0.00001 -0.03993 D40 -2.56011 -0.00000 -0.00000 -0.00002 -0.00002 -2.56013 D41 2.45097 -0.00000 -0.00008 0.00007 -0.00002 2.45096 D42 -0.06923 -0.00000 -0.00004 0.00002 -0.00002 -0.06925 D43 0.07405 -0.00000 0.00006 -0.00005 0.00001 0.07406 D44 2.66946 0.00000 0.00004 -0.00003 0.00001 2.66947 D45 -2.39736 -0.00000 0.00004 -0.00002 0.00001 -2.39735 D46 0.19805 0.00000 0.00002 -0.00000 0.00001 0.19806 D47 -2.87010 0.00000 0.00017 -0.00017 0.00001 -2.87009 D48 0.28658 0.00000 0.00014 -0.00014 -0.00000 0.28658 D49 -0.28108 0.00000 0.00011 -0.00011 0.00001 -0.28107 D50 2.87560 0.00000 0.00008 -0.00008 0.00000 2.87560 D51 2.29940 -0.00000 0.00018 -0.00017 0.00000 2.29940 D52 -0.82710 -0.00000 0.00014 -0.00014 -0.00001 -0.82711 D53 0.06216 0.00000 -0.00020 0.00019 -0.00001 0.06215 D54 3.06656 -0.00000 -0.00022 0.00021 -0.00001 3.06655 D55 -2.48424 -0.00000 -0.00014 0.00013 -0.00001 -2.48425 D56 0.52016 -0.00000 -0.00016 0.00015 -0.00001 0.52014 D57 1.22944 0.00000 -0.00022 0.00021 -0.00001 1.22943 D58 -2.04934 -0.00000 -0.00024 0.00022 -0.00002 -2.04936 D59 -0.20650 0.00000 -0.00005 0.00004 -0.00001 -0.20650 D60 -2.55850 0.00000 -0.00006 0.00005 -0.00001 -2.55851 D61 2.32193 0.00000 0.00003 -0.00004 -0.00001 2.32193 D62 -0.03007 0.00000 0.00002 -0.00003 -0.00001 -0.03008 D63 3.13397 -0.00000 -0.00004 0.00004 -0.00000 3.13397 D64 -0.21001 0.00000 -0.00002 0.00002 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00001 0.00001 -0.02281 D66 2.91639 0.00000 0.00001 -0.00001 0.00000 2.91640 D67 -2.83375 0.00000 -0.00001 0.00001 0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 -0.00000 -0.00003 0.00003 0.00001 0.50610 D70 -2.43534 -0.00000 -0.00001 0.00002 0.00001 -2.43533 D71 -0.27035 0.00000 -0.00002 0.00001 -0.00001 -0.27036 D72 2.65605 0.00000 -0.00003 0.00002 -0.00001 2.65604 D73 2.74672 -0.00000 0.00010 -0.00009 0.00001 2.74674 D74 -0.25211 0.00000 0.00012 -0.00010 0.00002 -0.25209 D75 -0.11264 0.00000 -0.00007 -0.00000 -0.00007 -0.11271 D76 3.01571 -0.00000 -0.00009 0.00001 -0.00008 3.01563 D77 1.20691 0.00000 -0.00004 -0.00003 -0.00006 1.20685 D78 -1.94792 -0.00000 -0.00006 -0.00002 -0.00008 -1.94799 D79 -2.72995 0.00000 -0.00004 -0.00003 -0.00007 -2.73002 D80 0.39840 -0.00000 -0.00006 -0.00002 -0.00008 0.39832 D81 0.00813 0.00000 0.00005 -0.00002 0.00003 0.00816 D82 -3.13939 0.00000 0.00001 -0.00002 -0.00000 -3.13939 D83 -3.13254 0.00000 0.00003 0.00005 0.00008 -3.13246 D84 0.00313 -0.00000 0.00000 0.00005 0.00005 0.00318 D85 -3.06062 0.00000 0.00032 0.00036 0.00069 -3.05993 D86 0.08230 0.00000 0.00033 0.00035 0.00068 0.08298 D87 0.08715 0.00000 0.00036 0.00036 0.00072 0.08787 D88 -3.05312 0.00000 0.00036 0.00035 0.00071 -3.05241 D89 -3.13547 -0.00000 0.00002 0.00001 0.00003 -3.13544 D90 0.01172 0.00000 0.00005 0.00004 0.00008 0.01180 D91 0.00481 -0.00000 0.00002 0.00002 0.00004 0.00484 D92 -3.13119 0.00000 0.00004 0.00004 0.00009 -3.13110 D93 3.13656 -0.00000 -0.00002 -0.00000 -0.00002 3.13654 D94 -0.00392 0.00000 -0.00002 -0.00000 -0.00002 -0.00395 D95 -0.00374 -0.00000 -0.00002 -0.00001 -0.00003 -0.00377 D96 3.13896 0.00000 -0.00002 -0.00001 -0.00003 3.13893 D97 -0.00245 0.00000 -0.00000 -0.00002 -0.00002 -0.00247 D98 -3.14136 0.00000 0.00001 -0.00000 0.00001 -3.14136 D99 3.13363 -0.00000 -0.00003 -0.00004 -0.00007 3.13356 D100 -0.00529 -0.00000 -0.00002 -0.00002 -0.00004 -0.00533 D101 -0.00102 -0.00000 -0.00001 0.00000 -0.00001 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00001 0.00000 -3.14105 D103 3.13790 -0.00000 -0.00002 -0.00001 -0.00003 3.13787 D104 -0.00213 -0.00000 -0.00001 -0.00001 -0.00002 -0.00215 D105 0.00208 -0.00000 0.00001 0.00001 0.00002 0.00209 D106 -3.14067 -0.00000 0.00001 0.00000 0.00001 -3.14066 D107 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00001 -0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00001 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002236 0.000006 NO RMS Displacement 0.000391 0.000004 NO Predicted change in Energy=-2.380147D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646877 5.300944 7.296865 2 9 0 -1.111845 7.920971 3.842881 3 9 0 3.888568 9.620313 3.883646 4 8 0 3.115255 5.624533 4.903739 5 1 0 3.257187 5.387639 3.965601 6 7 0 5.256100 7.457410 0.950129 7 7 0 4.349322 6.053423 2.457846 8 7 0 4.951167 7.088667 3.082004 9 7 0 2.054248 7.542678 8.479317 10 7 0 -0.390982 9.413490 15.446523 11 6 0 4.555440 6.320494 1.180818 12 6 0 5.483313 7.914927 2.169715 13 6 0 4.939531 7.173703 4.534412 14 6 0 3.539820 6.927029 5.063265 15 6 0 2.419480 8.005377 4.927419 16 6 0 1.063612 7.509162 4.595346 17 6 0 0.117132 8.359881 4.155085 18 6 0 0.345543 9.791212 4.256666 19 6 0 1.633153 10.179901 4.202783 20 6 0 2.658714 9.344432 4.365324 21 6 0 3.075530 7.577827 6.296606 22 6 0 2.296253 6.917810 7.364820 23 6 0 1.009094 5.522568 8.872317 24 6 0 1.323775 6.765012 9.351205 25 6 0 0.953297 7.318352 10.667586 26 6 0 0.295993 6.536016 11.626694 27 6 0 -0.052969 7.069988 12.856764 28 6 0 0.257731 8.404727 13.144192 29 6 0 0.917394 9.195970 12.197607 30 6 0 1.260688 8.651271 10.969267 31 6 0 -0.101645 8.963447 14.419496 32 1 0 4.187326 5.673295 0.398011 33 1 0 6.011134 8.818722 2.437600 34 1 0 0.834560 6.458358 4.722711 35 1 0 -0.485950 10.427142 4.555386 36 1 0 3.702741 8.371867 6.689565 37 1 0 0.445132 4.733838 9.348247 38 1 0 0.056801 5.498932 11.418511 39 1 0 -0.561157 6.461088 13.595808 40 1 0 1.155733 10.228496 12.427020 41 1 0 1.771050 9.254641 10.228207 42 1 0 5.326023 8.148659 4.820267 43 1 0 5.584832 6.391786 4.943731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138589 0.000000 3 F 5.944088 5.281435 0.000000 4 O 2.826287 4.926198 4.195814 0.000000 5 H 3.701072 5.051859 4.280290 0.977940 0.000000 6 N 7.613008 7.009538 3.892790 4.855274 4.168054 7 N 5.593348 5.935521 3.868837 2.772951 1.977208 8 N 5.646179 6.166991 2.860240 2.972032 2.558087 9 N 2.567005 5.627059 5.366702 4.194017 5.144404 10 N 9.353225 11.721423 12.331157 11.738832 12.701503 11 C 6.848741 6.462679 4.317268 4.051991 3.211027 12 C 6.916561 6.804090 2.896396 4.281178 3.816809 13 C 4.688277 6.136431 2.741153 2.421634 2.518701 14 C 3.349083 4.910728 2.960895 1.379202 1.911667 15 C 3.677655 3.695078 2.419855 2.480541 2.911941 16 C 3.537602 2.338462 3.597756 2.802886 3.115961 17 C 4.644136 1.341826 3.985737 4.126906 4.327825 18 C 5.576629 2.406865 3.566704 5.044921 5.287140 19 C 5.777349 3.573137 2.345610 4.841420 5.065523 20 C 5.095836 4.064026 1.349320 3.786287 4.021712 21 C 2.868059 4.865452 3.264223 2.399377 3.203671 22 C 1.743721 5.002552 4.685889 2.898319 3.849612 23 C 1.714039 5.962042 7.068926 4.493987 5.398888 24 C 2.543266 6.132709 6.680202 4.928493 5.885573 25 C 3.989078 7.155736 7.741878 6.384749 7.345214 26 C 4.700819 8.030433 9.076026 7.346915 8.293358 27 C 6.077127 9.115673 10.127029 8.682027 9.635363 28 C 6.764202 9.414040 10.020894 9.154233 10.116625 29 C 6.302431 8.691656 8.839111 8.413457 9.367174 30 C 4.986017 7.546365 7.619108 7.027886 7.980516 31 C 8.197751 10.675770 11.285274 10.585199 11.547817 32 H 7.361163 6.708233 5.274264 4.631771 3.697899 33 H 7.418488 7.315573 2.690518 4.966970 4.657397 34 H 2.936961 2.588789 4.475372 2.435079 2.754774 35 H 6.192137 2.679608 4.498734 6.012909 6.305197 36 H 3.745125 5.611343 3.076740 3.328988 4.064987 37 H 2.444171 6.549127 8.099182 5.260851 6.108027 38 H 4.422161 8.038792 9.404382 7.198068 8.111765 39 H 6.774808 9.876948 11.140325 9.474592 10.415034 40 H 7.130251 9.173550 8.990412 9.035262 9.972243 41 H 4.923403 7.131770 6.698585 6.582897 7.508831 42 H 5.270592 6.515618 2.260376 3.356438 3.554402 43 H 4.715365 6.956706 3.797956 2.586327 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184913 1.350378 0.000000 9 N 8.182164 6.613876 6.142415 0.000000 10 N 15.679962 14.229064 13.668383 7.617154 0.000000 11 C 1.355257 1.320838 2.088348 7.811388 15.412464 12 C 1.322247 2.198671 1.340954 7.190837 14.595433 13 C 3.609403 2.432180 1.454942 4.901355 12.349299 14 C 4.488296 2.864731 2.437913 3.775628 11.377423 15 C 4.915843 3.692317 3.264254 3.600482 10.978754 16 C 5.555829 4.181384 4.192863 4.008455 11.112621 17 C 6.123332 5.109971 5.112277 4.808245 11.351865 18 C 6.363442 5.765160 5.467664 5.079996 11.220430 19 C 5.578303 5.239294 4.671305 5.041926 11.450162 20 C 4.687305 4.162616 3.462763 4.531737 11.493406 21 C 5.775309 4.322317 3.753792 2.410079 9.955267 22 C 7.085205 5.388938 5.041852 1.300434 8.874884 23 C 9.194658 7.251507 7.177766 2.308168 7.766574 24 C 9.301649 7.561659 7.250214 1.377876 6.863507 25 C 10.628378 8.974010 8.577691 2.459865 5.388407 26 C 11.808499 10.036440 9.746168 3.743101 4.831448 27 C 13.042403 11.338036 10.981242 4.881172 3.509003 28 C 13.212731 11.681940 11.180697 5.072638 2.595989 29 C 12.180013 10.794289 10.188536 4.225102 3.509219 30 C 10.852269 9.419806 8.847049 2.838761 4.832682 31 C 14.573861 13.090470 12.553264 6.477051 1.158032 32 H 2.151786 2.100872 3.128986 8.564586 16.168107 33 H 2.153094 3.226284 2.128820 7.334002 14.511131 34 H 5.897499 4.200850 4.476121 4.095788 11.190840 35 H 7.401913 6.849010 6.548168 5.492720 10.938619 36 H 6.015836 4.868336 4.027365 2.570661 9.722544 37 H 10.054435 8.028800 8.069410 3.351698 7.732218 38 H 11.851387 9.951216 9.796909 4.099457 5.634638 39 H 13.955154 12.179211 11.887794 5.847107 3.488665 40 H 12.498438 11.270078 10.563767 4.858529 3.489120 41 H 10.072653 8.790551 8.116206 2.463663 5.650702 42 H 3.932007 3.305298 2.070183 4.945744 12.132653 43 H 4.146381 2.796533 2.086433 5.127372 12.455910 11 12 13 14 15 11 C 0.000000 12 C 2.093104 0.000000 13 C 3.481678 2.537106 0.000000 14 C 4.058665 3.622946 1.516484 0.000000 15 C 4.630137 4.123128 2.682684 1.560914 0.000000 16 C 5.026410 5.057874 3.890886 2.586394 1.481512 17 C 5.718736 5.738953 4.980607 3.820033 2.454176 18 C 6.263382 5.854271 5.294641 4.365496 2.817859 19 C 5.706755 4.907872 4.480998 3.867426 2.423213 20 C 4.783602 3.852602 3.153218 2.665953 1.471819 21 C 5.471956 4.789810 2.596756 1.469773 1.577300 22 C 6.610794 6.175817 3.881186 2.616047 2.671875 23 C 8.507197 8.406360 6.082105 4.783928 4.869882 24 C 8.797526 8.378416 6.036739 4.829445 4.723236 25 C 10.196564 9.648355 7.316202 6.184792 5.964161 26 C 11.282980 10.874011 8.501149 7.331705 7.179729 27 C 12.574852 12.065545 9.705533 8.582961 8.358378 28 C 12.881640 12.164939 9.877397 8.846304 8.505763 29 C 11.952965 11.092669 8.887728 7.932468 7.518604 30 C 10.587806 9.787996 7.558071 6.561121 6.185782 31 C 14.280625 13.503640 11.239730 10.244332 9.867802 32 H 1.080353 3.137425 4.463951 4.873983 5.392534 33 H 3.152727 1.080371 2.872463 4.071856 4.445302 34 H 5.138965 5.500026 4.171087 2.766598 2.224218 35 H 7.325836 6.901793 6.326227 5.358689 3.800641 36 H 5.939825 4.879372 2.758610 2.181503 2.210483 37 H 9.280033 9.329198 7.023217 5.722610 5.843351 38 H 11.212630 10.992010 8.604460 7.386477 7.348388 39 H 13.428749 13.007877 10.624231 9.478366 9.295698 40 H 12.381742 11.370701 9.270499 8.414775 7.923593 41 H 9.910464 8.973016 6.840239 5.934893 5.484476 42 H 4.145066 2.665482 1.087028 2.177602 2.912045 43 H 3.901825 3.166296 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416212 1.452997 0.000000 19 C 2.758864 2.369192 1.346077 0.000000 20 C 2.442432 2.733712 2.358427 1.332743 0.000000 21 C 2.635680 3.734948 4.063651 3.638040 2.650373 22 C 3.088541 4.138906 4.660722 4.591233 3.875158 23 C 4.716143 5.576577 6.321855 6.624557 6.135216 24 C 4.820750 5.567698 6.005760 6.185745 5.770137 25 C 6.076238 6.648054 6.898137 7.102419 6.836077 26 C 7.139755 7.693076 8.057051 8.377371 8.136162 27 C 8.348093 8.798408 9.029151 9.349116 9.199504 28 C 8.633322 8.990318 8.995453 9.219101 9.149660 29 C 7.788521 8.125369 7.983725 8.086881 8.024892 30 C 6.478435 6.915613 6.869932 6.946996 6.785794 31 C 9.999335 10.284469 10.206287 10.434104 10.433174 32 H 5.544873 6.156284 6.826841 6.427254 5.617249 33 H 5.554168 6.156261 6.029400 4.912779 3.902719 34 H 1.082994 2.110139 3.400625 3.841609 3.432883 35 H 3.304140 2.190323 1.088586 2.162418 3.331260 36 H 3.477789 4.390938 4.382274 3.706248 2.727265 37 H 5.538503 6.342295 7.177128 7.585962 7.140522 38 H 7.184029 7.806793 8.354583 8.744318 8.444245 39 H 9.205794 9.653639 9.956476 10.337964 10.192305 40 H 8.290861 8.543730 8.222062 8.238226 8.248119 41 H 5.939384 6.357582 6.162733 6.097611 5.930380 42 H 4.315981 5.255439 5.274544 4.259639 2.958274 43 H 4.670260 5.864393 6.283177 5.524001 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613847 2.216932 1.368220 0.000000 25 C 4.865868 3.587789 2.539872 1.475228 0.000000 26 C 6.100904 4.723386 3.020295 2.507314 1.401422 27 C 7.285677 5.975237 4.404351 3.778542 2.422139 28 C 7.450718 6.306158 5.207716 4.267536 2.792418 29 C 6.488278 5.517888 4.955789 3.765197 2.422334 30 C 5.126372 4.131503 3.774822 2.485976 1.400776 31 C 8.831519 7.726772 6.621525 5.705481 4.230375 32 H 6.297361 7.325395 9.051947 9.463163 10.891709 33 H 5.004949 6.456880 8.791508 8.601569 9.775761 34 H 2.958429 3.054241 4.257393 4.664368 6.007931 35 H 4.882067 5.286680 6.702678 6.299696 7.006782 36 H 1.085501 2.132712 4.487610 3.914817 4.949140 37 H 4.931510 3.482868 1.080120 2.213073 2.945947 38 H 6.298289 4.843632 2.718552 2.735313 2.162841 39 H 8.231097 6.870124 5.065361 4.654245 3.406311 40 H 6.949363 6.155265 5.899422 4.635148 3.406688 41 H 4.468877 3.733042 4.043190 2.677208 2.147321 42 H 2.751390 4.143579 6.476986 6.201764 7.348557 43 H 3.087646 4.117417 6.093169 6.141802 7.421062 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455463 3.722565 32 H 11.915120 13.234478 13.614976 12.740964 11.365958 33 H 11.059522 12.181560 12.161585 11.015727 9.766479 34 H 6.925393 8.205159 8.662703 7.960870 6.633997 35 H 8.108988 8.964979 8.854988 7.866937 6.880576 36 H 6.273079 7.337206 7.316514 6.227024 4.935335 37 H 2.908850 4.244454 5.283914 5.315308 4.317305 38 H 1.084480 2.132800 3.385556 3.875009 3.404175 39 H 2.148891 1.084066 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147256 1.083371 42 H 8.615641 9.730488 9.748892 8.657830 7.388489 43 H 8.523767 9.739654 9.983862 9.070124 7.753101 31 32 33 34 35 31 C 0.000000 32 H 15.027389 0.000000 33 H 13.451872 4.168922 0.000000 34 H 10.058807 5.528146 6.131066 0.000000 35 H 9.979518 7.856356 7.020266 4.186046 0.000000 36 H 8.635691 6.863000 4.858762 3.969446 5.130693 37 H 6.626170 9.746452 9.768506 4.951890 7.500143 38 H 4.586271 11.770432 11.275276 6.808755 8.466659 39 H 2.674213 14.048151 13.162791 8.982199 9.872410 40 H 2.674194 13.215047 11.196021 8.583325 8.043458 41 H 4.599857 10.737653 8.880422 6.245534 6.216888 42 H 11.057516 5.194267 2.568163 4.799988 6.248254 43 H 11.346347 4.809659 3.514604 4.755877 7.299952 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626429 2.241018 0.000000 39 H 8.338351 4.694441 2.459316 0.000000 40 H 6.546198 6.338380 4.959185 4.301993 0.000000 41 H 4.127070 4.792708 4.296606 4.958212 2.482295 42 H 2.485788 7.482427 8.850005 10.701258 8.920747 43 H 3.242055 6.968865 8.560321 10.613031 9.504571 41 42 43 41 H 0.000000 42 H 6.565581 0.000000 43 H 7.118045 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277819 0.0637783 0.0619045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4026761063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000582 0.000416 -0.000277 Rot= 1.000000 -0.000008 0.000003 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2387 2006. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 0.000000279 0.000000362 -0.000001242 2 9 0.000000392 0.000001745 -0.000000401 3 9 0.000000112 0.000001403 0.000001169 4 8 -0.000000053 0.000000688 -0.000001644 5 1 0.000000132 0.000001072 -0.000000586 6 7 -0.000000698 0.000002030 0.000002725 7 7 0.000000382 0.000001486 -0.000000988 8 7 0.000000063 0.000002875 0.000001091 9 7 -0.000000098 -0.000000383 0.000000544 10 7 -0.000000943 -0.000004069 0.000000795 11 6 -0.000000136 0.000001318 -0.000002502 12 6 0.000001899 0.000002944 0.000000080 13 6 0.000000850 0.000001282 -0.000000232 14 6 -0.000000090 0.000000001 -0.000000630 15 6 0.000000463 0.000001641 0.000000464 16 6 0.000000459 0.000000696 -0.000000031 17 6 -0.000000558 -0.000000180 0.000001106 18 6 0.000000938 0.000002589 0.000000502 19 6 0.000001670 -0.000000589 0.000001900 20 6 -0.000000630 0.000001931 -0.000000342 21 6 -0.000000389 0.000000927 -0.000000585 22 6 0.000000180 -0.000000691 -0.000000044 23 6 -0.000000479 -0.000001061 -0.000000369 24 6 -0.000000139 -0.000000920 -0.000000570 25 6 -0.000000278 -0.000001912 -0.000000595 26 6 -0.000000235 -0.000002237 -0.000000551 27 6 -0.000000596 -0.000003073 -0.000001029 28 6 -0.000000737 -0.000002860 0.000000779 29 6 -0.000000014 -0.000002298 -0.000000198 30 6 -0.000000096 -0.000001713 0.000000808 31 6 0.000000385 -0.000002442 0.000000150 32 1 0.000000042 0.000002687 -0.000000699 33 1 0.000000127 0.000001798 0.000000982 34 1 -0.000000029 0.000001169 -0.000000527 35 1 -0.000000431 0.000001313 0.000000912 36 1 -0.000000115 0.000000249 0.000000777 37 1 -0.000000490 -0.000001259 -0.000001488 38 1 -0.000000318 -0.000001747 -0.000001029 39 1 -0.000000595 -0.000002888 -0.000000528 40 1 -0.000000351 -0.000002299 0.000001116 41 1 -0.000000139 -0.000001312 0.000000609 42 1 0.000000335 0.000001033 0.000000401 43 1 -0.000000073 0.000000696 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004069 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002210 RMS 0.000000412 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 4.55D-12 DEPred=-2.38D-10 R=-1.91D-02 Trust test=-1.91D-02 RLast= 1.43D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00033 0.00176 0.00222 0.00641 Eigenvalues --- 0.00824 0.01099 0.01397 0.01577 0.01728 Eigenvalues --- 0.01820 0.01875 0.01925 0.02012 0.02039 Eigenvalues --- 0.02067 0.02088 0.02150 0.02154 0.02168 Eigenvalues --- 0.02191 0.02205 0.02219 0.02263 0.02355 Eigenvalues --- 0.02463 0.02515 0.02574 0.02744 0.02912 Eigenvalues --- 0.03062 0.03925 0.04061 0.05109 0.05602 Eigenvalues --- 0.05853 0.06178 0.06448 0.06721 0.07257 Eigenvalues --- 0.07490 0.08339 0.08549 0.09139 0.12234 Eigenvalues --- 0.13057 0.14139 0.14900 0.15611 0.15831 Eigenvalues --- 0.15884 0.15937 0.16004 0.16013 0.16138 Eigenvalues --- 0.16304 0.17000 0.17810 0.19031 0.20843 Eigenvalues --- 0.21929 0.22197 0.22765 0.22841 0.23354 Eigenvalues --- 0.23890 0.24327 0.24798 0.24849 0.24952 Eigenvalues --- 0.25367 0.25936 0.26785 0.27563 0.27742 Eigenvalues --- 0.29142 0.30182 0.31170 0.31974 0.32485 Eigenvalues --- 0.32891 0.33290 0.34336 0.34627 0.34899 Eigenvalues --- 0.35122 0.35197 0.35261 0.35409 0.35446 Eigenvalues --- 0.35514 0.35659 0.35748 0.35884 0.36133 Eigenvalues --- 0.36197 0.36869 0.39864 0.40052 0.41184 Eigenvalues --- 0.42638 0.43481 0.45297 0.45927 0.46388 Eigenvalues --- 0.46593 0.47451 0.47528 0.48946 0.49477 Eigenvalues --- 0.49792 0.51877 0.52396 0.53066 0.53236 Eigenvalues --- 0.54366 0.55606 0.56663 0.60759 0.61982 Eigenvalues --- 0.64651 0.68295 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.02379227D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65075 0.34925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013941 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 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79966 R24 2.78134 -0.00000 -0.00000 0.00001 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00001 -0.00001 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15960 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00579 0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00201 0.00000 0.00000 -0.00000 0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 0.00001 0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00001 -0.00000 2.14730 A28 1.94753 0.00000 -0.00000 -0.00000 -0.00000 1.94752 A29 2.07652 -0.00000 -0.00000 0.00000 -0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00001 2.10659 A31 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A34 2.10967 0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A37 2.01753 -0.00000 -0.00000 -0.00001 -0.00001 2.01752 A38 2.06528 -0.00000 -0.00000 0.00001 0.00000 2.06529 A39 2.18090 0.00000 0.00000 0.00000 0.00001 2.18090 A40 2.15339 0.00000 0.00000 0.00002 0.00002 2.15341 A41 2.06065 0.00000 0.00000 0.00000 0.00000 2.06066 A42 2.12901 -0.00000 -0.00000 0.00001 0.00000 2.12902 A43 2.08499 -0.00000 -0.00000 -0.00001 -0.00001 2.08498 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03213 0.00000 0.00000 -0.00000 0.00000 2.03214 A46 2.12844 -0.00000 -0.00000 -0.00000 -0.00000 2.12844 A47 1.93509 0.00000 0.00000 0.00000 0.00000 1.93509 A48 1.94950 0.00000 -0.00000 0.00000 0.00000 1.94950 A49 1.99286 0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10002 0.00000 -0.00001 0.00000 -0.00000 2.10002 A54 2.25101 0.00000 0.00001 0.00000 0.00001 2.25102 A55 1.99650 0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07840 -0.00000 -0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 0.00000 0.00000 -0.00000 0.00000 2.20828 A58 2.11658 0.00000 0.00000 -0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14168 A77 3.14163 -0.00000 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-0.00001 -0.86412 D37 2.91928 0.00000 -0.00000 -0.00000 -0.00001 2.91927 D38 1.61520 0.00000 -0.00000 -0.00000 -0.00001 1.61519 D39 -0.03993 0.00000 0.00000 -0.00000 0.00000 -0.03993 D40 -2.56013 0.00000 0.00001 0.00001 0.00001 -2.56012 D41 2.45096 0.00000 0.00001 -0.00000 0.00000 2.45096 D42 -0.06925 0.00000 0.00001 0.00000 0.00001 -0.06924 D43 0.07406 0.00000 -0.00000 0.00000 -0.00000 0.07406 D44 2.66947 0.00000 -0.00000 0.00000 -0.00000 2.66947 D45 -2.39735 0.00000 -0.00000 0.00000 -0.00000 -2.39735 D46 0.19806 -0.00000 -0.00001 0.00000 -0.00000 0.19806 D47 -2.87009 0.00000 -0.00000 0.00001 0.00001 -2.87009 D48 0.28658 -0.00000 0.00000 0.00000 0.00001 0.28658 D49 -0.28107 0.00000 -0.00000 -0.00000 -0.00001 -0.28108 D50 2.87560 0.00000 -0.00000 -0.00001 -0.00001 2.87560 D51 2.29940 0.00000 -0.00000 0.00000 0.00000 2.29941 D52 -0.82711 0.00000 0.00000 -0.00000 0.00000 -0.82711 D53 0.06215 -0.00000 0.00000 0.00000 0.00000 0.06215 D54 3.06655 -0.00000 0.00000 -0.00001 -0.00001 3.06654 D55 -2.48425 -0.00000 0.00000 0.00001 0.00001 -2.48424 D56 0.52014 0.00000 0.00001 -0.00000 0.00000 0.52014 D57 1.22943 0.00000 0.00000 0.00000 0.00001 1.22944 D58 -2.04936 0.00000 0.00001 -0.00001 -0.00000 -2.04936 D59 -0.20650 0.00000 0.00000 0.00000 0.00001 -0.20649 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32193 0.00000 0.00000 0.00001 0.00001 2.32194 D62 -0.03008 0.00000 0.00000 0.00001 0.00001 -0.03007 D63 3.13397 -0.00000 0.00000 -0.00001 -0.00001 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02281 -0.00000 -0.00000 -0.00000 -0.00001 -0.02282 D66 2.91640 0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00001 0.00001 -2.83374 D68 0.50801 0.00000 -0.00000 0.00002 0.00001 0.50802 D69 0.50610 -0.00000 -0.00000 0.00000 -0.00000 0.50610 D70 -2.43533 -0.00000 -0.00000 0.00001 0.00001 -2.43532 D71 -0.27036 0.00000 0.00000 -0.00001 -0.00000 -0.27036 D72 2.65604 0.00000 0.00000 -0.00001 -0.00001 2.65603 D73 2.74674 0.00000 -0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 -0.00000 -0.00001 0.00001 0.00000 -0.25209 D75 -0.11271 -0.00000 0.00002 0.00002 0.00004 -0.11267 D76 3.01563 0.00000 0.00003 0.00002 0.00005 3.01568 D77 1.20685 -0.00000 0.00002 0.00002 0.00004 1.20689 D78 -1.94799 -0.00000 0.00003 0.00002 0.00004 -1.94795 D79 -2.73002 -0.00000 0.00002 0.00002 0.00004 -2.72998 D80 0.39832 0.00000 0.00003 0.00002 0.00005 0.39837 D81 0.00816 0.00000 -0.00001 0.00000 -0.00001 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D83 -3.13246 0.00000 -0.00003 0.00000 -0.00002 -3.13248 D84 0.00318 0.00000 -0.00002 -0.00000 -0.00002 0.00316 D85 -3.05993 -0.00000 -0.00024 -0.00000 -0.00024 -3.06017 D86 0.08298 -0.00000 -0.00024 0.00000 -0.00024 0.08274 D87 0.08787 -0.00000 -0.00025 0.00000 -0.00025 0.08762 D88 -3.05241 -0.00000 -0.00025 0.00001 -0.00024 -3.05265 D89 -3.13544 0.00000 -0.00001 0.00001 -0.00000 -3.13544 D90 0.01180 0.00000 -0.00003 0.00001 -0.00002 0.01178 D91 0.00484 0.00000 -0.00001 0.00000 -0.00001 0.00483 D92 -3.13110 -0.00000 -0.00003 -0.00000 -0.00003 -3.13113 D93 3.13654 -0.00000 0.00001 -0.00001 0.00000 3.13654 D94 -0.00395 -0.00000 0.00001 -0.00000 0.00000 -0.00394 D95 -0.00377 -0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.13893 0.00000 0.00001 0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00001 -0.00000 0.00001 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 -0.00000 0.00002 0.00000 0.00003 3.13358 D100 -0.00533 0.00000 0.00002 0.00000 0.00002 -0.00531 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D104 -0.00215 0.00000 0.00001 -0.00000 0.00001 -0.00215 D105 0.00209 -0.00000 -0.00001 0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000810 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-1.150906D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647042 5.300897 7.296915 2 9 0 -1.111854 7.920882 3.842978 3 9 0 3.888523 9.620325 3.883612 4 8 0 3.115318 5.624540 4.903746 5 1 0 3.257246 5.387643 3.965609 6 7 0 5.255988 7.457444 0.950088 7 7 0 4.349316 6.053434 2.457842 8 7 0 4.951157 7.088697 3.081974 9 7 0 2.054290 7.542673 8.479325 10 7 0 -0.391111 9.413537 15.446453 11 6 0 4.555370 6.320508 1.180804 12 6 0 5.483242 7.914971 2.169663 13 6 0 4.939555 7.173745 4.534382 14 6 0 3.539860 6.927045 5.063265 15 6 0 2.419494 8.005368 4.927446 16 6 0 1.063628 7.509125 4.595404 17 6 0 0.117118 8.359820 4.155160 18 6 0 0.345501 9.791159 4.256727 19 6 0 1.633103 10.179862 4.202810 20 6 0 2.658690 9.344425 4.365332 21 6 0 3.075580 7.577834 6.296616 22 6 0 2.296336 6.917797 7.364842 23 6 0 1.009232 5.522518 8.872355 24 6 0 1.323842 6.764990 9.351220 25 6 0 0.953320 7.318345 10.667583 26 6 0 0.295783 6.536088 11.626596 27 6 0 -0.053214 7.070076 12.856649 28 6 0 0.257682 8.404754 13.144154 29 6 0 0.917570 9.195919 12.197662 30 6 0 1.260899 8.651205 10.969339 31 6 0 -0.101732 8.963490 14.419440 32 1 0 4.187237 5.673298 0.398014 33 1 0 6.011049 8.818780 2.437525 34 1 0 0.834601 6.458317 4.722779 35 1 0 -0.485994 10.427075 4.555467 36 1 0 3.702782 8.371887 6.689565 37 1 0 0.445321 4.733759 9.348298 38 1 0 0.056414 5.499059 11.418347 39 1 0 -0.561586 6.461238 13.595618 40 1 0 1.156055 10.228399 12.427132 41 1 0 1.771431 9.254517 10.228349 42 1 0 5.326037 8.148711 4.820219 43 1 0 5.584877 6.391843 4.943694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138628 0.000000 3 F 5.944100 5.281432 0.000000 4 O 2.826275 4.926195 4.195810 0.000000 5 H 3.701064 5.051868 4.280284 0.977939 0.000000 6 N 7.612975 7.009494 3.892760 4.855247 4.168023 7 N 5.593319 5.935515 3.868832 2.772931 1.977184 8 N 5.646160 6.166989 2.860237 2.972022 2.558071 9 N 2.567003 5.627008 5.366714 4.194017 5.144404 10 N 9.353227 11.721268 12.331152 11.738834 12.701500 11 C 6.848706 6.462646 4.317250 4.051965 3.210997 12 C 6.916539 6.804066 2.896374 4.281162 3.816788 13 C 4.688261 6.136432 2.741153 2.421634 2.518696 14 C 3.349076 4.910728 2.960895 1.379204 1.911669 15 C 3.677666 3.695081 2.419859 2.480540 2.911949 16 C 3.537626 2.338463 3.597756 2.802886 3.115974 17 C 4.644168 1.341826 3.985738 4.126904 4.327836 18 C 5.576666 2.406867 3.566708 5.044922 5.287151 19 C 5.777367 3.573130 2.345610 4.841408 5.065517 20 C 5.095854 4.064029 1.349320 3.786284 4.021713 21 C 2.868059 4.865452 3.264235 2.399380 3.203675 22 C 1.743720 5.002545 4.685902 2.898317 3.849611 23 C 1.714039 5.962029 7.068939 4.493981 5.398881 24 C 2.543264 6.132652 6.680214 4.928492 5.885570 25 C 3.989079 7.155642 7.741885 6.384749 7.345212 26 C 4.700823 8.030180 9.076017 7.346932 8.293365 27 C 6.077130 9.115418 10.127016 8.682041 9.635368 28 C 6.764204 9.413906 10.020891 9.154234 10.116621 29 C 6.302432 8.691664 8.839123 8.413445 9.367163 30 C 4.986017 7.546412 7.619129 7.027872 7.980505 31 C 8.197753 10.675622 11.285266 10.585198 11.547813 32 H 7.361121 6.708187 5.274244 4.631740 3.697867 33 H 7.418471 7.315549 2.690494 4.966958 4.657378 34 H 2.936981 2.588789 4.475370 2.435078 2.754788 35 H 6.192178 2.679617 4.498737 6.012910 6.305208 36 H 3.745119 5.611344 3.076763 3.328992 4.064992 37 H 2.444167 6.549129 8.099195 5.260838 6.108013 38 H 4.422168 8.038426 9.404367 7.198101 8.111784 39 H 6.774813 9.876605 11.140303 9.474614 10.415044 40 H 7.130251 9.173644 8.990432 9.035240 9.972226 41 H 4.923402 7.131961 6.698625 6.582869 7.508813 42 H 5.270585 6.515623 2.260382 3.356441 3.554399 43 H 4.715332 6.956705 3.797958 2.586325 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613867 6.142421 0.000000 10 N 15.679943 14.229053 13.668396 7.617151 0.000000 11 C 1.355257 1.320838 2.088351 7.811370 15.412438 12 C 1.322248 2.198672 1.340953 7.190838 14.595440 13 C 3.609401 2.432179 1.454942 4.901372 12.349331 14 C 4.488278 2.864723 2.437909 3.775631 11.377424 15 C 4.915821 3.692317 3.264256 3.600459 10.978704 16 C 5.555798 4.181382 4.192865 4.008414 11.112529 17 C 6.123296 5.109970 5.112280 4.808198 11.351736 18 C 6.363408 5.765163 5.467670 5.079959 11.220301 19 C 5.578266 5.239287 4.671301 5.041899 11.450074 20 C 4.687275 4.162614 3.462762 4.531727 11.493359 21 C 5.775295 4.322312 3.753793 2.410081 9.955264 22 C 7.085184 5.388924 5.041849 1.300434 8.874881 23 C 9.194629 7.251483 7.177757 2.308170 7.766579 24 C 9.301628 7.561644 7.250216 1.377877 6.863508 25 C 10.628358 8.973997 8.577697 2.459863 5.388407 26 C 11.808486 10.036440 9.746201 3.743110 4.831444 27 C 13.042388 11.338034 10.981272 4.881177 3.508999 28 C 13.212710 11.681928 11.180706 5.072634 2.595989 29 C 12.179987 10.794266 10.188521 4.225089 3.509223 30 C 10.852243 9.419783 8.847031 2.838746 4.832685 31 C 14.573839 13.090457 12.553273 6.477045 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168061 33 H 2.153096 3.226284 2.128820 7.334012 14.511154 34 H 5.897467 4.200844 4.476120 4.095743 11.190750 35 H 7.401880 6.849013 6.548172 5.492675 10.938457 36 H 6.015834 4.868338 4.027373 2.570674 9.722555 37 H 10.054398 8.028767 8.069393 3.351701 7.732234 38 H 11.851383 9.951230 9.796967 4.099478 5.634630 39 H 13.955143 12.179216 11.887840 5.847115 3.488657 40 H 12.498407 11.270048 10.563735 4.858511 3.489129 41 H 10.072623 8.790518 8.116164 2.463636 5.650706 42 H 3.932006 3.305298 2.070184 4.945772 12.132700 43 H 4.146392 2.796532 2.086434 5.127392 12.455963 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058651 3.622935 1.516484 0.000000 15 C 4.630124 4.123116 2.682686 1.560912 0.000000 16 C 5.026387 5.057858 3.890889 2.586395 1.481514 17 C 5.718712 5.738935 4.980610 3.820034 2.454179 18 C 6.263363 5.854255 5.294646 4.365499 2.817864 19 C 5.706731 4.907849 4.480993 3.867418 2.423206 20 C 4.783585 3.852583 3.153216 2.665951 1.471822 21 C 5.471944 4.789805 2.596760 1.469775 1.577295 22 C 6.610773 6.175809 3.881189 2.616046 2.671868 23 C 8.507164 8.406347 6.082106 4.783926 4.869876 24 C 8.797501 8.378414 6.036753 4.829447 4.723216 25 C 10.196539 9.648357 7.316224 6.184795 5.964129 26 C 11.282957 10.874034 8.501219 7.331725 7.179662 27 C 12.574826 12.065565 9.705598 8.582976 8.358308 28 C 12.881612 12.164942 9.877424 8.846304 8.505718 29 C 11.952938 11.092652 8.887711 7.932453 7.518592 30 C 10.587780 9.787978 7.558047 6.561105 6.185783 31 C 14.280596 13.503642 11.239757 10.244331 9.867752 32 H 1.080353 3.137430 4.463951 4.873966 5.392516 33 H 3.152731 1.080371 2.872463 4.071847 4.445290 34 H 5.138939 5.500010 4.171089 2.766598 2.224218 35 H 7.325817 6.901775 6.326230 5.358691 3.800643 36 H 5.939824 4.879378 2.758617 2.181506 2.210482 37 H 9.279991 9.329178 7.023209 5.722603 5.843349 38 H 11.212612 10.992054 8.604570 7.386516 7.348301 39 H 13.428724 13.007909 10.624322 9.478390 9.295610 40 H 12.381714 11.370671 9.270453 8.414750 7.923600 41 H 9.910439 8.972979 6.840167 5.934860 5.484518 42 H 4.145069 2.665482 1.087028 2.177606 2.912050 43 H 3.901835 3.166306 1.093320 2.117271 3.552939 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.453000 0.000000 19 C 2.758853 2.369185 1.346074 0.000000 20 C 2.442434 2.733717 2.358434 1.332740 0.000000 21 C 2.635677 3.734947 4.063654 3.638036 2.650376 22 C 3.088531 4.138898 4.660724 4.591230 3.875163 23 C 4.716129 5.576565 6.321856 6.624554 6.135222 24 C 4.820708 5.567648 6.005723 6.185719 5.770128 25 C 6.076176 6.647973 6.898066 7.102371 6.836055 26 C 7.139610 7.692871 8.056855 8.377237 8.136094 27 C 8.347950 8.798202 9.028949 9.348977 9.199432 28 C 8.633239 8.990205 8.995342 9.219025 9.149619 29 C 7.788512 8.125369 7.983734 8.086890 8.024895 30 C 6.478449 6.915647 6.869978 6.947031 6.785814 31 C 9.999246 10.284345 10.206164 10.434018 10.433126 32 H 5.544843 6.156250 6.826813 6.427223 5.617228 33 H 5.554153 6.156243 6.029382 4.912757 3.902698 34 H 1.082994 2.110139 3.400627 3.841598 3.432884 35 H 3.304142 2.190327 1.088586 2.162419 3.331264 36 H 3.477788 4.390939 4.382279 3.706251 2.727273 37 H 5.538498 6.342296 7.177141 7.585968 7.140532 38 H 7.183828 7.806505 8.354310 8.744132 8.444152 39 H 9.205608 9.653367 9.956207 10.337778 10.192208 40 H 8.290896 8.543799 8.222146 8.238289 8.248147 41 H 5.939482 6.357740 6.162916 6.097747 5.930454 42 H 4.315987 5.255445 5.274551 4.259639 2.958275 43 H 4.670260 5.864393 6.283179 5.523994 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865868 3.587788 2.539875 1.475229 0.000000 26 C 6.100917 4.723394 3.020294 2.507317 1.401423 27 C 7.285685 5.975242 4.404353 3.778544 2.422140 28 C 7.450713 6.306155 5.207723 4.267537 2.792419 29 C 6.488262 5.517878 4.955799 3.765197 2.422334 30 C 5.126357 4.131492 3.774832 2.485976 1.400777 31 C 8.831513 7.726767 6.621531 5.705482 4.230374 32 H 6.297344 7.325366 9.051901 9.463124 10.891669 33 H 5.004948 6.456879 8.791504 8.601577 9.775774 34 H 2.958424 3.054225 4.257370 4.664319 6.007865 35 H 4.882067 5.286679 6.702679 6.299652 7.006695 36 H 1.085501 2.132714 4.487615 3.914828 4.949153 37 H 4.931511 3.482869 1.080120 2.213077 2.945957 38 H 6.298317 4.843652 2.718545 2.735319 2.162843 39 H 8.231111 6.870132 5.065360 4.654247 3.406312 40 H 6.949338 6.155250 5.899433 4.635148 3.406689 41 H 4.468847 3.733022 4.043202 2.677207 2.147322 42 H 2.751400 4.143591 6.476998 6.201791 7.348593 43 H 3.087644 4.117413 6.093163 6.141819 7.421094 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437956 2.455463 3.722564 32 H 11.915069 13.234425 13.614931 12.740929 11.365927 33 H 11.059564 12.181600 12.161601 11.015717 9.766465 34 H 6.925248 8.205017 8.662622 7.960856 6.634003 35 H 8.108749 8.964729 8.854850 7.866948 6.880632 36 H 6.273123 7.337243 7.316523 6.227002 4.935309 37 H 2.908848 4.244460 5.283932 5.315334 4.317329 38 H 1.084479 2.132798 3.385555 3.875009 3.404176 39 H 2.148891 1.084066 2.156913 3.408909 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393442 2.147255 1.083371 42 H 8.615728 9.730570 9.748932 8.657822 7.388472 43 H 8.523878 9.739760 9.983905 9.070096 7.753057 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451889 4.168927 0.000000 34 H 10.058720 5.528112 6.131051 0.000000 35 H 9.979363 7.856329 7.020246 4.186049 0.000000 36 H 8.635698 6.862995 4.858771 3.969442 5.130693 37 H 6.626188 9.746397 9.768496 4.951875 7.500161 38 H 4.586268 11.770378 11.275344 6.808552 8.466326 39 H 2.674213 14.048093 13.162847 8.982016 9.872076 40 H 2.674194 13.215018 11.195992 8.583351 8.043563 41 H 4.599856 10.737632 8.880381 6.245614 6.217109 42 H 11.057557 5.194270 2.568164 4.799992 6.248259 43 H 11.346394 4.809669 3.514616 4.755875 7.299952 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626501 2.240990 0.000000 39 H 8.338403 4.694440 2.459313 0.000000 40 H 6.546153 6.338410 4.959185 4.301994 0.000000 41 H 4.127002 4.792735 4.296608 4.958212 2.482293 42 H 2.485803 7.482432 8.850134 10.701368 8.920705 43 H 3.242056 6.968847 8.560496 10.613181 9.504498 41 42 43 41 H 0.000000 42 H 6.565508 0.000000 43 H 7.117925 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277847 0.0637786 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053221827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000235 -0.000157 0.000104 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2305 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2725 80. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000188 -0.000001638 2 9 0.000000073 0.000001578 -0.000000112 3 9 0.000000045 0.000001434 0.000001030 4 8 0.000000284 0.000001395 0.000000542 5 1 0.000000234 0.000001159 -0.000001830 6 7 0.000000099 0.000002395 0.000001086 7 7 0.000000143 0.000001550 -0.000000751 8 7 -0.000000203 0.000001916 0.000000926 9 7 -0.000000423 -0.000000894 0.000000680 10 7 -0.000000498 -0.000003852 0.000000530 11 6 0.000000746 0.000003109 -0.000000723 12 6 0.000000803 0.000001611 -0.000000972 13 6 0.000000271 0.000000943 0.000000128 14 6 -0.000000450 -0.000000461 -0.000000166 15 6 0.000000136 0.000002665 -0.000000662 16 6 0.000000749 0.000000480 0.000000143 17 6 -0.000000202 0.000000790 0.000000464 18 6 0.000000849 0.000000976 0.000000459 19 6 0.000001684 0.000001776 0.000001508 20 6 -0.000001032 0.000000283 0.000000622 21 6 0.000000228 0.000000169 -0.000000185 22 6 0.000000034 -0.000000524 -0.000000066 23 6 -0.000000037 -0.000000417 -0.000000684 24 6 -0.000000248 -0.000000579 -0.000000336 25 6 -0.000000344 -0.000001786 -0.000000403 26 6 -0.000000032 -0.000001751 -0.000001176 27 6 -0.000000446 -0.000002709 -0.000000696 28 6 -0.000000417 -0.000002656 0.000000538 29 6 -0.000000169 -0.000002418 0.000000066 30 6 -0.000000279 -0.000002223 0.000000415 31 6 -0.000000546 -0.000002839 0.000000933 32 1 0.000000397 0.000002814 -0.000000674 33 1 0.000000205 0.000001973 0.000000813 34 1 0.000000011 0.000001048 -0.000000586 35 1 -0.000000318 0.000001351 0.000001094 36 1 -0.000000063 0.000000070 0.000000635 37 1 -0.000000305 -0.000001172 -0.000001384 38 1 -0.000000255 -0.000001898 -0.000001111 39 1 -0.000000544 -0.000002846 -0.000000416 40 1 -0.000000343 -0.000002332 0.000001247 41 1 -0.000000124 -0.000001431 0.000000589 42 1 -0.000000015 0.000000857 0.000000418 43 1 0.000000359 0.000000638 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000936 RMS 0.000000229 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 43 68 84 88 90 91 93 109 116 117 118 120 121 DE= -5.96D-11 DEPred=-1.15D-10 R= 5.18D-01 Trust test= 5.18D-01 RLast= 5.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00110 0.00158 0.00283 0.00601 Eigenvalues --- 0.01033 0.01122 0.01426 0.01579 0.01692 Eigenvalues --- 0.01779 0.01823 0.01951 0.02005 0.02019 Eigenvalues --- 0.02079 0.02119 0.02124 0.02153 0.02169 Eigenvalues --- 0.02189 0.02204 0.02216 0.02254 0.02322 Eigenvalues --- 0.02462 0.02512 0.02592 0.02789 0.02840 Eigenvalues --- 0.02919 0.03610 0.03945 0.05192 0.05654 Eigenvalues --- 0.05839 0.05993 0.06397 0.06689 0.06914 Eigenvalues --- 0.07407 0.08109 0.09038 0.09380 0.12368 Eigenvalues --- 0.12937 0.13411 0.14761 0.15518 0.15836 Eigenvalues --- 0.15883 0.15920 0.16003 0.16019 0.16121 Eigenvalues --- 0.16332 0.17090 0.17638 0.19038 0.20503 Eigenvalues --- 0.21831 0.22003 0.22752 0.22963 0.23165 Eigenvalues --- 0.23816 0.24279 0.24629 0.24772 0.24987 Eigenvalues --- 0.25187 0.25919 0.26504 0.27569 0.27918 Eigenvalues --- 0.28928 0.30347 0.30830 0.32284 0.32384 Eigenvalues --- 0.33047 0.33266 0.34328 0.34664 0.34865 Eigenvalues --- 0.35040 0.35197 0.35245 0.35405 0.35451 Eigenvalues --- 0.35477 0.35655 0.35709 0.35880 0.36067 Eigenvalues --- 0.36176 0.36408 0.39148 0.40141 0.41353 Eigenvalues --- 0.42635 0.43561 0.45061 0.45536 0.45888 Eigenvalues --- 0.46291 0.47379 0.47891 0.48636 0.49632 Eigenvalues --- 0.49937 0.51744 0.52221 0.52765 0.53158 Eigenvalues --- 0.53791 0.55435 0.56643 0.60709 0.61590 Eigenvalues --- 0.64605 0.67923 1.29617 Eigenvalue 1 is 4.23D-05 Eigenvector: D88 D87 D86 D85 D90 1 -0.51089 -0.50048 -0.47016 -0.45975 -0.06702 D83 D79 D92 D77 D4 1 -0.06094 -0.05807 -0.05666 -0.05041 0.05014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.72775304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.32562. Iteration 1 RMS(Cart)= 0.00043428 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 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 0.00000 -0.00001 -0.00001 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00001 -0.00001 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00001 -0.00001 2.49868 R9 2.55185 0.00000 -0.00000 0.00001 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00001 -0.00001 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00001 -0.00001 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 2.04161 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00001 0.00001 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00001 -0.00001 2.77746 R23 2.79966 -0.00000 -0.00000 -0.00001 -0.00001 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00002 -0.00002 2.78132 R25 2.98066 0.00000 0.00000 0.00003 0.00004 2.98069 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00001 2.74577 R29 2.54371 0.00000 0.00000 0.00001 0.00001 2.54373 R30 2.05713 0.00000 0.00000 0.00000 0.00001 2.05713 R31 2.51851 -0.00000 0.00000 0.00001 0.00001 2.51853 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00001 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00001 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00001 0.00001 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00579 0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00001 0.00001 2.00202 A24 2.11736 -0.00000 -0.00000 -0.00002 -0.00002 2.11734 A25 2.10852 -0.00000 -0.00000 -0.00001 -0.00001 2.10851 A26 2.03196 -0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 0.00000 0.00002 0.00002 2.14732 A28 1.94752 0.00000 0.00000 0.00001 0.00001 1.94753 A29 2.07652 -0.00000 0.00000 -0.00001 -0.00001 2.07651 A30 2.10659 0.00000 -0.00000 -0.00001 -0.00002 2.10658 A31 2.10011 -0.00000 -0.00000 -0.00001 -0.00002 2.10009 A32 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00001 -0.00001 2.07426 A36 2.08171 -0.00000 0.00000 0.00001 0.00001 2.08172 A37 2.01752 0.00000 0.00000 0.00003 0.00004 2.01756 A38 2.06529 -0.00000 -0.00000 -0.00002 -0.00002 2.06526 A39 2.18090 0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 2.15341 -0.00000 -0.00001 -0.00005 -0.00006 2.15335 A41 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 A42 2.12902 -0.00000 -0.00000 -0.00002 -0.00002 2.12899 A43 2.08498 0.00000 0.00000 0.00003 0.00004 2.08501 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 -0.00000 0.00002 0.00001 2.03215 A46 2.12844 0.00000 0.00000 0.00001 0.00001 2.12845 A47 1.93509 -0.00000 -0.00000 -0.00000 -0.00000 1.93509 A48 1.94950 -0.00000 -0.00000 -0.00001 -0.00001 1.94949 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 -0.00000 0.00000 0.00001 0.00001 2.19239 A51 2.09787 0.00000 -0.00000 -0.00001 -0.00001 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10002 -0.00000 0.00000 -0.00002 -0.00001 2.10000 A54 2.25102 0.00000 -0.00000 0.00002 0.00001 2.25103 A55 1.99650 0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 -0.00000 0.00000 -0.00001 -0.00001 2.07838 A57 2.20828 0.00000 -0.00000 0.00002 0.00002 2.20829 A58 2.11658 0.00000 -0.00000 0.00001 0.00001 2.11659 A59 2.08746 -0.00000 0.00000 -0.00001 -0.00001 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00001 0.00001 2.10228 A66 2.09380 -0.00000 0.00000 -0.00001 -0.00001 2.09379 A67 2.10001 -0.00000 -0.00000 -0.00001 -0.00001 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00001 0.00001 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00001 -0.00001 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00001 -0.00001 3.14167 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 -0.00000 -0.00000 0.00003 0.00002 3.13768 D3 -0.00906 0.00000 -0.00000 0.00001 0.00001 -0.00905 D4 3.13167 0.00000 -0.00001 0.00007 0.00007 3.13173 D5 -0.89805 -0.00000 -0.00000 -0.00001 -0.00001 -0.89806 D6 1.64439 -0.00000 -0.00001 -0.00003 -0.00003 1.64435 D7 2.86394 0.00000 -0.00000 -0.00001 -0.00001 2.86392 D8 -0.00674 0.00000 -0.00000 0.00001 0.00001 -0.00673 D9 3.13457 0.00000 0.00000 -0.00001 -0.00000 3.13456 D10 0.00551 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D11 -3.13135 0.00000 -0.00000 0.00002 0.00002 -3.13133 D12 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D13 3.13373 -0.00000 0.00001 0.00000 0.00001 3.13374 D14 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 -0.00000 0.00001 0.00001 -3.13622 D16 -0.00283 0.00000 -0.00000 0.00002 0.00002 -0.00282 D17 3.13427 -0.00000 -0.00000 -0.00002 -0.00002 3.13425 D18 -3.13699 0.00000 -0.00001 0.00000 -0.00001 -3.13700 D19 0.00011 -0.00000 -0.00001 -0.00003 -0.00004 0.00007 D20 -0.82764 -0.00000 -0.00000 -0.00000 -0.00000 -0.82764 D21 -2.98092 0.00000 0.00000 0.00001 0.00001 -2.98091 D22 1.22530 0.00000 0.00000 0.00000 0.00000 1.22530 D23 2.30585 -0.00000 0.00001 0.00002 0.00002 2.30587 D24 0.15257 0.00000 0.00001 0.00003 0.00003 0.15260 D25 -1.92440 0.00000 0.00001 0.00002 0.00003 -1.92437 D26 -0.00557 0.00000 0.00000 -0.00001 -0.00001 -0.00558 D27 -3.13536 0.00000 0.00000 -0.00004 -0.00003 -3.13539 D28 -0.00171 -0.00000 -0.00000 0.00002 0.00002 -0.00169 D29 -3.13783 -0.00000 -0.00000 -0.00004 -0.00004 -3.13787 D30 1.20780 0.00000 0.00000 0.00002 0.00002 1.20782 D31 -1.29199 0.00000 0.00000 0.00003 0.00004 -1.29196 D32 -2.59607 0.00000 0.00000 0.00003 0.00003 -2.59604 D33 -2.96639 0.00000 0.00000 0.00001 0.00002 -2.96638 D34 0.81700 -0.00000 0.00000 0.00003 0.00003 0.81703 D35 -0.48708 0.00000 0.00000 0.00002 0.00002 -0.48706 D36 -0.86412 0.00000 0.00000 0.00002 0.00002 -0.86410 D37 2.91927 -0.00000 0.00000 0.00003 0.00004 2.91931 D38 1.61519 0.00000 0.00000 0.00003 0.00003 1.61522 D39 -0.03993 0.00000 -0.00000 0.00002 0.00002 -0.03990 D40 -2.56012 -0.00000 -0.00000 -0.00002 -0.00003 -2.56015 D41 2.45096 0.00000 -0.00000 0.00001 0.00001 2.45097 D42 -0.06924 0.00000 -0.00000 -0.00003 -0.00004 -0.06928 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66947 -0.00000 0.00000 0.00001 0.00001 2.66947 D45 -2.39735 -0.00000 0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 -0.00000 0.00000 0.00000 0.00000 0.19806 D47 -2.87009 -0.00000 -0.00000 -0.00003 -0.00003 -2.87012 D48 0.28658 -0.00000 -0.00000 -0.00002 -0.00002 0.28656 D49 -0.28108 0.00000 0.00000 0.00001 0.00001 -0.28106 D50 2.87560 0.00000 0.00000 0.00002 0.00002 2.87562 D51 2.29941 0.00000 -0.00000 -0.00001 -0.00001 2.29939 D52 -0.82711 0.00000 -0.00000 -0.00001 -0.00001 -0.82711 D53 0.06215 0.00000 -0.00000 -0.00000 -0.00000 0.06215 D54 3.06654 0.00000 0.00000 0.00006 0.00006 3.06660 D55 -2.48424 -0.00000 -0.00000 -0.00004 -0.00005 -2.48429 D56 0.52014 0.00000 -0.00000 0.00002 0.00002 0.52016 D57 1.22944 -0.00000 -0.00000 -0.00002 -0.00002 1.22942 D58 -2.04936 0.00000 0.00000 0.00004 0.00004 -2.04932 D59 -0.20649 -0.00000 -0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 0.00001 0.00001 -2.55849 D61 2.32194 0.00000 -0.00000 -0.00002 -0.00003 2.32191 D62 -0.03007 0.00000 -0.00000 -0.00001 -0.00001 -0.03008 D63 3.13396 0.00000 0.00000 0.00000 0.00001 3.13397 D64 -0.21001 0.00000 -0.00000 0.00001 0.00001 -0.21000 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83374 -0.00000 -0.00000 -0.00003 -0.00003 -2.83378 D68 0.50802 0.00000 -0.00000 -0.00007 -0.00007 0.50795 D69 0.50610 -0.00000 0.00000 -0.00003 -0.00003 0.50606 D70 -2.43532 -0.00000 -0.00000 -0.00007 -0.00008 -2.43540 D71 -0.27036 0.00000 0.00000 0.00006 0.00006 -0.27030 D72 2.65603 0.00000 0.00000 0.00010 0.00010 2.65613 D73 2.74673 0.00000 0.00000 0.00001 0.00001 2.74674 D74 -0.25209 -0.00000 -0.00000 -0.00005 -0.00005 -0.25214 D75 -0.11267 -0.00000 -0.00001 -0.00013 -0.00014 -0.11282 D76 3.01568 -0.00000 -0.00002 -0.00010 -0.00012 3.01556 D77 1.20689 -0.00000 -0.00001 -0.00013 -0.00014 1.20675 D78 -1.94795 -0.00000 -0.00001 -0.00010 -0.00012 -1.94806 D79 -2.72998 -0.00000 -0.00001 -0.00014 -0.00015 -2.73013 D80 0.39837 -0.00000 -0.00002 -0.00011 -0.00013 0.39824 D81 0.00815 -0.00000 0.00000 -0.00002 -0.00002 0.00813 D82 -3.13939 0.00000 0.00000 0.00004 0.00005 -3.13935 D83 -3.13248 -0.00000 0.00001 -0.00009 -0.00008 -3.13256 D84 0.00316 0.00000 0.00001 -0.00002 -0.00002 0.00314 D85 -3.06017 0.00000 0.00008 -0.00066 -0.00058 -3.06075 D86 0.08274 0.00000 0.00008 -0.00068 -0.00060 0.08214 D87 0.08762 0.00000 0.00008 -0.00072 -0.00064 0.08698 D88 -3.05265 -0.00000 0.00008 -0.00075 -0.00067 -3.05332 D89 -3.13544 -0.00000 0.00000 -0.00006 -0.00006 -3.13550 D90 0.01178 -0.00000 0.00001 -0.00010 -0.00009 0.01169 D91 0.00483 -0.00000 0.00000 -0.00004 -0.00004 0.00480 D92 -3.13113 0.00000 0.00001 -0.00008 -0.00007 -3.13120 D93 3.13654 0.00000 -0.00000 0.00006 0.00006 3.13660 D94 -0.00394 0.00000 -0.00000 0.00005 0.00005 -0.00390 D95 -0.00376 -0.00000 -0.00000 0.00004 0.00004 -0.00372 D96 3.13894 -0.00000 -0.00000 0.00003 0.00002 3.13897 D97 -0.00246 -0.00000 -0.00000 0.00001 0.00001 -0.00245 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00001 0.00005 0.00004 3.13362 D100 -0.00531 -0.00000 -0.00001 0.00004 0.00003 -0.00528 D101 -0.00103 0.00000 -0.00000 0.00002 0.00002 -0.00101 D102 -3.14106 0.00000 0.00000 0.00001 0.00002 -3.14104 D103 3.13788 -0.00000 -0.00000 0.00003 0.00003 3.13791 D104 -0.00215 -0.00000 -0.00000 0.00002 0.00002 -0.00212 D105 0.00209 -0.00000 0.00000 -0.00002 -0.00002 0.00207 D106 -3.14066 -0.00000 0.00000 -0.00002 -0.00001 -3.14068 D107 -3.14107 -0.00000 -0.00000 -0.00002 -0.00002 -3.14109 D108 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00065 D109 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D110 3.14081 0.00000 0.00000 0.00001 0.00001 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002560 0.000006 NO RMS Displacement 0.000434 0.000004 NO Predicted change in Energy=-2.398039D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300941 7.296889 2 9 0 -1.111913 7.920397 3.842758 3 9 0 3.888273 9.620402 3.883581 4 8 0 3.115470 5.624545 4.903830 5 1 0 3.257455 5.387620 3.965704 6 7 0 5.256100 7.457572 0.950186 7 7 0 4.349505 6.053510 2.457939 8 7 0 4.951208 7.088858 3.082069 9 7 0 2.054194 7.542712 8.479309 10 7 0 -0.390620 9.413486 15.446643 11 6 0 4.555590 6.320570 1.180903 12 6 0 5.483259 7.915154 2.169754 13 6 0 4.939543 7.173943 4.534470 14 6 0 3.539854 6.927102 5.063301 15 6 0 2.419374 8.005301 4.927351 16 6 0 1.063582 7.508888 4.595281 17 6 0 0.117003 8.359469 4.154966 18 6 0 0.345228 9.790835 4.256477 19 6 0 1.632786 10.179721 4.202635 20 6 0 2.658436 9.344361 4.365216 21 6 0 3.075452 7.577907 6.296591 22 6 0 2.296240 6.917842 7.364822 23 6 0 1.009153 5.522553 8.872335 24 6 0 1.323746 6.765030 9.351199 25 6 0 0.953280 7.318379 10.667578 26 6 0 0.295133 6.536343 11.626349 27 6 0 -0.053735 7.070315 12.856446 28 6 0 0.257897 8.404759 13.144240 29 6 0 0.918368 9.195710 12.197975 30 6 0 1.261563 8.651013 10.969607 31 6 0 -0.101365 8.963470 14.419582 32 1 0 4.187553 5.673305 0.398113 33 1 0 6.010946 8.819034 2.437614 34 1 0 0.834659 6.458061 4.722693 35 1 0 -0.486383 10.426662 4.555091 36 1 0 3.702536 8.372059 6.689531 37 1 0 0.445302 4.733756 9.348289 38 1 0 0.055153 5.499502 11.417867 39 1 0 -0.562579 6.461649 13.595233 40 1 0 1.157410 10.228013 12.427664 41 1 0 1.772547 9.254160 10.228794 42 1 0 5.325898 8.148964 4.820294 43 1 0 5.584942 6.392126 4.943828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138476 0.000000 3 F 5.944065 5.281434 0.000000 4 O 2.826302 4.926213 4.195832 0.000000 5 H 3.701082 5.051876 4.280318 0.977943 0.000000 6 N 7.612989 7.009477 3.892761 4.855263 4.168049 7 N 5.593350 5.935493 3.868838 2.772947 1.977206 8 N 5.646187 6.166972 2.860240 2.972029 2.558090 9 N 2.567001 5.627120 5.366689 4.194010 5.144403 10 N 9.353247 11.721763 12.331104 11.738809 12.701496 11 C 6.848728 6.462624 4.317253 4.051985 3.211024 12 C 6.916562 6.804062 2.896386 4.281178 3.816815 13 C 4.688306 6.136431 2.741165 2.421632 2.518704 14 C 3.349085 4.910732 2.960912 1.379198 1.911668 15 C 3.677622 3.695070 2.419849 2.480545 2.911941 16 C 3.537519 2.338463 3.597761 2.802890 3.115962 17 C 4.644032 1.341825 3.985734 4.126912 4.327834 18 C 5.576536 2.406857 3.566688 5.044925 5.287146 19 C 5.777291 3.573154 2.345603 4.841451 5.065562 20 C 5.095786 4.064008 1.349322 3.786292 4.021720 21 C 2.868059 4.865452 3.264212 2.399377 3.203672 22 C 1.743717 5.002555 4.685877 2.898317 3.849613 23 C 1.714041 5.961982 7.068902 4.493997 5.398897 24 C 2.543268 6.132719 6.680179 4.928496 5.885579 25 C 3.989083 7.155810 7.741842 6.384742 7.345214 26 C 4.700837 8.029923 9.075931 7.346968 8.293394 27 C 6.077147 9.115315 10.126929 8.682063 9.635390 28 C 6.764221 9.414274 10.020839 9.154216 10.116619 29 C 6.302437 8.692417 8.839109 8.413384 9.367132 30 C 4.986017 7.547130 7.619127 7.027811 7.980474 31 C 8.197774 10.676067 11.285215 10.585178 11.547810 32 H 7.361140 6.708154 5.274242 4.631762 3.697892 33 H 7.418485 7.315538 2.690493 4.966967 4.657401 34 H 2.936876 2.588794 4.475385 2.435089 2.754781 35 H 6.192061 2.679566 4.498733 6.012927 6.305208 36 H 3.745137 5.611331 3.076721 3.328995 4.064998 37 H 2.444160 6.549082 8.099160 5.260848 6.108024 38 H 4.422186 8.037727 9.404259 7.198185 8.111842 39 H 6.774838 9.876259 11.140197 9.474665 10.415086 40 H 7.130255 9.174723 8.990449 9.035154 9.972179 41 H 4.923391 7.133057 6.698669 6.582765 7.508753 42 H 5.270612 6.515614 2.260382 3.356435 3.554406 43 H 4.715432 6.956712 3.797970 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350381 0.000000 9 N 8.182123 6.613855 6.142384 0.000000 10 N 15.679869 14.229007 13.668274 7.617129 0.000000 11 C 1.355255 1.320838 2.088351 7.811360 15.412413 12 C 1.322243 2.198674 1.340956 7.190805 14.595315 13 C 3.609397 2.432180 1.454938 4.901324 12.349158 14 C 4.488275 2.864718 2.437903 3.775615 11.377368 15 C 4.915777 3.692275 3.264218 3.600521 10.978823 16 C 5.555767 4.181345 4.192836 4.008507 11.112797 17 C 6.123263 5.109934 5.112250 4.808299 11.352118 18 C 6.363358 5.765117 5.467629 5.080052 11.220681 19 C 5.578254 5.239289 4.671299 5.041957 11.450284 20 C 4.687244 4.162586 3.462740 4.531755 11.493457 21 C 5.775271 4.322297 3.753770 2.410075 9.955222 22 C 7.085170 5.388922 5.041833 1.300434 8.874867 23 C 9.194634 7.251507 7.177764 2.308165 7.766611 24 C 9.301615 7.561648 7.250196 1.377874 6.863513 25 C 10.628327 8.973985 8.577649 2.459849 5.388413 26 C 11.808484 10.036474 9.746232 3.743119 4.831445 27 C 13.042367 11.338050 10.981269 4.881174 3.508997 28 C 13.212651 11.681895 11.180611 5.072612 2.595990 29 C 12.179893 10.794185 10.188345 4.225042 3.509233 30 C 10.852162 9.419708 8.846868 2.838693 4.832693 31 C 14.573770 13.090417 12.553162 6.477023 1.158032 32 H 2.151787 2.100873 3.128990 8.564556 16.168082 33 H 2.153094 3.226286 2.128820 7.333959 14.510970 34 H 5.897455 4.200824 4.476107 4.095838 11.191020 35 H 7.401820 6.848965 6.548140 5.492830 10.938994 36 H 6.015806 4.868327 4.027353 2.570633 9.722423 37 H 10.054406 8.028791 8.069400 3.351701 7.732306 38 H 11.851423 9.951316 9.797089 4.099512 5.634627 39 H 13.955146 12.179264 11.887887 5.847126 3.488643 40 H 12.498284 11.269932 10.563492 4.858454 3.489137 41 H 10.072509 8.790396 8.115917 2.463550 5.650718 42 H 3.932001 3.305298 2.070180 4.945702 12.132472 43 H 4.146382 2.796535 2.086433 5.127344 12.455724 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481678 2.537106 0.000000 14 C 4.058648 3.622939 1.516484 0.000000 15 C 4.630077 4.123088 2.682679 1.560920 0.000000 16 C 5.026350 5.057843 3.890881 2.586395 1.481509 17 C 5.718673 5.738918 4.980601 3.820033 2.454165 18 C 6.263309 5.854224 5.294632 4.365496 2.817851 19 C 5.706724 4.907852 4.481011 3.867451 2.423228 20 C 4.783550 3.852571 3.153222 2.665963 1.471811 21 C 5.471926 4.789787 2.596747 1.469769 1.577315 22 C 6.610769 6.175796 3.881177 2.616039 2.671890 23 C 8.507184 8.406353 6.082116 4.783926 4.869873 24 C 8.797506 8.378394 6.036727 4.829438 4.723252 25 C 10.196532 9.648309 7.316158 6.184770 5.964185 26 C 11.282969 10.874050 8.501283 7.331746 7.179611 27 C 12.574829 12.065548 9.705609 8.582978 8.358291 28 C 12.881593 12.164845 9.877290 8.846258 8.505811 29 C 11.952895 11.092487 8.887446 7.932361 7.518781 30 C 10.587744 9.787830 7.557795 6.561016 6.185978 31 C 14.280573 13.503528 11.239599 10.244279 9.867860 32 H 1.080353 3.137428 4.463951 4.873961 5.392463 33 H 3.152730 1.080371 2.872461 4.071847 4.445260 34 H 5.138922 5.500009 4.171090 2.766603 2.224221 35 H 7.325752 6.901748 6.326237 5.358711 3.800656 36 H 5.939806 4.879357 2.758615 2.181511 2.210497 37 H 9.280014 9.329184 7.023217 5.722599 5.843344 38 H 11.212650 10.992147 8.604776 7.386589 7.348154 39 H 13.428744 13.007936 10.624412 9.478421 9.295541 40 H 12.381655 11.370445 9.270080 8.414624 7.923869 41 H 9.910380 8.972762 6.839773 5.934719 5.484828 42 H 4.145066 2.665482 1.087028 2.177602 2.912040 43 H 3.901832 3.166298 1.093321 2.117277 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416217 1.452997 0.000000 19 C 2.758897 2.369216 1.346082 0.000000 20 C 2.442427 2.733696 2.358409 1.332748 0.000000 21 C 2.635686 3.734945 4.063648 3.638045 2.650372 22 C 3.088550 4.138905 4.660723 4.591236 3.875154 23 C 4.716109 5.576522 6.321802 6.624518 6.135184 24 C 4.820764 5.567702 6.005763 6.185736 5.770128 25 C 6.076286 6.648108 6.898187 7.102428 6.836076 26 C 7.139487 7.692664 8.056627 8.377054 8.135983 27 C 8.347910 8.798115 9.028836 9.348861 9.199356 28 C 8.633447 8.990492 8.995619 9.219170 9.149683 29 C 7.788929 8.125975 7.984363 8.087282 8.025089 30 C 6.478864 6.916238 6.870588 6.947421 6.786013 31 C 9.999490 10.284689 10.206502 10.434201 10.433209 32 H 5.544797 6.156200 6.826747 6.427208 5.617183 33 H 5.554135 6.156221 6.029346 4.912744 3.902683 34 H 1.082994 2.110141 3.400629 3.841642 3.432882 35 H 3.304151 2.190311 1.088588 2.162425 3.331263 36 H 3.477791 4.390925 4.382259 3.706233 2.727262 37 H 5.538476 6.342254 7.177090 7.585935 7.140495 38 H 7.183470 7.805957 8.353753 8.743738 8.443928 39 H 9.205447 9.653092 9.955901 10.337533 10.192065 40 H 8.291482 8.544673 8.223082 8.238897 8.248454 41 H 5.940125 6.358670 6.163914 6.098425 5.930809 42 H 4.315977 5.255431 5.274533 4.259642 2.958280 43 H 4.670261 5.864392 6.283174 5.524018 4.197013 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613844 2.216932 1.368221 0.000000 25 C 4.865850 3.587780 2.539884 1.475227 0.000000 26 C 6.100930 4.723407 3.020295 2.507319 1.401421 27 C 7.285682 5.975246 4.404366 3.778546 2.422140 28 C 7.450677 6.306142 5.207751 4.267541 2.792424 29 C 6.488192 5.517842 4.955826 3.765192 2.422335 30 C 5.126288 4.131454 3.774854 2.485969 1.400775 31 C 8.831474 7.726754 6.621563 5.705487 4.230382 32 H 6.297326 7.325365 9.051928 9.463139 10.891680 33 H 5.004920 6.456853 8.791494 8.601537 9.775697 34 H 2.958439 3.054253 4.257364 4.664387 6.007984 35 H 4.882099 5.286719 6.702650 6.299744 7.006893 36 H 1.085502 2.132706 4.487609 3.914800 4.949092 37 H 4.931505 3.482865 1.080120 2.213086 2.945988 38 H 6.298368 4.843690 2.718525 2.735326 2.162841 39 H 8.231128 6.870151 5.065373 4.654255 3.406315 40 H 6.949245 6.155204 5.899466 4.635144 3.406691 41 H 4.468736 3.732957 4.043222 2.677193 2.147319 42 H 2.751375 4.143562 6.476987 6.201741 7.348495 43 H 3.087651 4.117421 6.093207 6.141805 7.421021 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407563 1.400243 0.000000 29 C 2.790594 2.428141 1.399015 0.000000 30 C 2.416014 2.790838 2.407699 1.386855 0.000000 31 C 3.721600 2.455543 1.437958 2.455469 3.722570 32 H 11.915076 13.234433 13.614947 12.740944 11.365942 33 H 11.059568 12.181561 12.161457 11.015484 9.766257 34 H 6.925148 8.205001 8.662836 7.961254 6.634396 35 H 8.108516 8.964639 8.855254 7.867798 6.881443 36 H 6.273151 7.337231 7.316411 6.226793 4.935101 37 H 2.908853 4.244492 5.283997 5.315406 4.317390 38 H 1.084478 2.132797 3.385555 3.875005 3.404171 39 H 2.148896 1.084067 2.156908 3.408903 3.874883 40 H 3.874798 3.409073 2.155657 1.084227 2.150281 41 H 3.394472 3.874150 3.393445 2.147257 1.083372 42 H 8.615771 9.730553 9.748750 8.657492 7.388161 43 H 8.524023 9.739823 9.983729 9.069710 7.752689 31 32 33 34 35 31 C 0.000000 32 H 15.027361 0.000000 33 H 13.451720 4.168925 0.000000 34 H 10.058969 5.528086 6.131046 0.000000 35 H 9.979847 7.856242 7.020218 4.186052 0.000000 36 H 8.635573 6.862977 4.858739 3.969453 5.130719 37 H 6.626261 9.746427 9.768486 4.951865 7.500132 38 H 4.586269 11.770383 11.275447 6.808217 8.465688 39 H 2.674205 14.048103 13.162863 8.981884 9.871743 40 H 2.674195 13.215038 11.195675 8.583897 8.044808 41 H 4.599864 10.737647 8.880082 6.246195 6.218395 42 H 11.057347 5.194266 2.568161 4.799990 6.248267 43 H 11.346180 4.809670 3.514608 4.755885 7.299972 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626624 2.240923 0.000000 39 H 8.338441 4.694462 2.459318 0.000000 40 H 6.545869 6.338494 4.959181 4.301985 0.000000 41 H 4.126663 4.792799 4.296603 4.958209 2.482300 42 H 2.485783 7.482419 8.850331 10.701436 8.920247 43 H 3.242077 6.968886 8.560872 10.613372 9.503940 41 42 43 41 H 0.000000 42 H 6.565031 0.000000 43 H 7.117335 1.780125 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277761 0.0637776 0.0619056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045198582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000323 -0.000290 0.000191 Rot= 1.000000 0.000006 -0.000005 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2720 1267. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000000428 0.000000068 2 9 -0.000000392 0.000000924 -0.000000520 3 9 -0.000000829 -0.000000536 0.000001821 4 8 -0.000001327 -0.000001491 -0.000002804 5 1 -0.000000056 0.000002340 0.000001441 6 7 0.000001453 0.000002149 -0.000002866 7 7 0.000000343 0.000003509 0.000000281 8 7 0.000001735 0.000000275 -0.000003428 9 7 0.000000410 -0.000000175 -0.000001941 10 7 -0.000000739 -0.000003074 0.000001584 11 6 -0.000000934 0.000001490 -0.000000083 12 6 -0.000001873 0.000003427 0.000004174 13 6 0.000000960 0.000000930 0.000000025 14 6 0.000002874 0.000003817 -0.000001483 15 6 0.000000605 -0.000002823 0.000003873 16 6 -0.000000009 0.000002098 -0.000000031 17 6 0.000000797 0.000001754 -0.000000137 18 6 -0.000002005 0.000003239 0.000000898 19 6 -0.000000760 -0.000003731 -0.000000111 20 6 0.000004165 0.000006030 0.000001174 21 6 -0.000002492 0.000000621 -0.000000510 22 6 -0.000000500 0.000001303 -0.000001202 23 6 -0.000001496 -0.000001298 -0.000001565 24 6 0.000000707 -0.000002837 -0.000000142 25 6 0.000000275 -0.000001682 0.000000269 26 6 -0.000001612 -0.000002895 0.000001208 27 6 -0.000000335 -0.000004238 0.000000087 28 6 -0.000000609 -0.000002156 0.000000022 29 6 -0.000000099 -0.000001267 0.000000918 30 6 0.000000156 0.000000746 0.000000691 31 6 -0.000000207 -0.000004265 -0.000001715 32 1 0.000000794 0.000002669 -0.000000533 33 1 0.000000762 0.000001460 0.000000702 34 1 0.000000374 0.000001319 -0.000000677 35 1 0.000001185 0.000001030 0.000001624 36 1 0.000000357 -0.000000741 -0.000000400 37 1 0.000000221 -0.000000513 -0.000001527 38 1 -0.000000819 -0.000001803 -0.000000654 39 1 -0.000000366 -0.000003192 -0.000001419 40 1 -0.000000075 -0.000002336 0.000000600 41 1 -0.000000751 -0.000001754 0.000001793 42 1 0.000000288 0.000000536 0.000000527 43 1 -0.000000613 0.000001565 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006030 RMS 0.000001775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002945 RMS 0.000000788 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 1.02D-09 DEPred=-2.40D-10 R=-4.23D+00 Trust test=-4.23D+00 RLast= 1.34D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00189 0.00234 0.00272 0.00393 Eigenvalues --- 0.01048 0.01253 0.01394 0.01536 0.01653 Eigenvalues --- 0.01742 0.01816 0.01905 0.02000 0.02021 Eigenvalues --- 0.02067 0.02101 0.02148 0.02151 0.02174 Eigenvalues --- 0.02189 0.02205 0.02216 0.02278 0.02331 Eigenvalues --- 0.02425 0.02507 0.02591 0.02736 0.02842 Eigenvalues --- 0.02947 0.03704 0.03866 0.05043 0.05663 Eigenvalues --- 0.05851 0.05885 0.06354 0.06612 0.06794 Eigenvalues --- 0.07456 0.07891 0.09021 0.09854 0.12366 Eigenvalues --- 0.12783 0.13109 0.14862 0.15680 0.15824 Eigenvalues --- 0.15853 0.15968 0.16004 0.16017 0.16119 Eigenvalues --- 0.16340 0.17081 0.17725 0.18808 0.20458 Eigenvalues --- 0.21548 0.21981 0.22715 0.22875 0.23041 Eigenvalues --- 0.23779 0.24268 0.24691 0.24793 0.24910 Eigenvalues --- 0.25222 0.25961 0.26275 0.27543 0.28146 Eigenvalues --- 0.28939 0.30330 0.30516 0.32031 0.32323 Eigenvalues --- 0.33017 0.33155 0.34367 0.34616 0.34670 Eigenvalues --- 0.34999 0.35197 0.35263 0.35409 0.35452 Eigenvalues --- 0.35472 0.35644 0.35736 0.35869 0.36041 Eigenvalues --- 0.36157 0.36215 0.39071 0.40173 0.41097 Eigenvalues --- 0.42628 0.43540 0.45115 0.45732 0.45890 Eigenvalues --- 0.46382 0.47406 0.47893 0.48618 0.49700 Eigenvalues --- 0.50304 0.51891 0.52108 0.52769 0.53199 Eigenvalues --- 0.53856 0.55186 0.56562 0.60574 0.60600 Eigenvalues --- 0.64536 0.67974 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.41910494D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.40327 1.40327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056886 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00001 0.00000 0.00001 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00001 0.00000 -0.00001 2.54984 R5 1.84804 -0.00000 -0.00001 0.00000 -0.00001 1.84804 R6 2.60631 0.00000 0.00001 -0.00001 0.00001 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00001 -0.00001 0.00000 2.49868 R9 2.55185 -0.00000 -0.00001 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00001 0.00001 -0.00000 2.53404 R12 2.74944 0.00000 0.00001 0.00000 0.00001 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60380 0.00000 0.00001 -0.00001 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06607 R21 2.94971 -0.00000 -0.00002 0.00002 0.00000 2.94971 R22 2.77746 0.00000 0.00002 -0.00001 0.00001 2.77747 R23 2.79965 0.00000 0.00001 -0.00001 0.00001 2.79965 R24 2.78132 0.00000 0.00003 -0.00002 0.00001 2.78133 R25 2.98069 -0.00000 -0.00005 0.00001 -0.00004 2.98065 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00001 0.00000 0.00001 2.74578 R29 2.54373 0.00000 -0.00002 0.00001 -0.00001 2.54372 R30 2.05713 -0.00000 -0.00001 0.00001 -0.00000 2.05713 R31 2.51853 -0.00000 -0.00002 0.00000 -0.00002 2.51851 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00001 -0.00001 -0.00000 2.78777 R37 2.64830 0.00000 0.00001 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00001 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00001 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87029 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00001 1.79477 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00001 1.94955 A9 1.99859 -0.00000 -0.00000 0.00001 0.00000 1.99860 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00001 -0.00001 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00001 -0.00001 -0.00000 2.14200 A15 1.92410 -0.00000 0.00001 0.00000 0.00001 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00001 -0.00001 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00001 0.00000 -0.00001 1.87327 A20 1.91043 -0.00000 -0.00001 0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00001 0.00001 0.00000 1.97949 A22 2.00580 -0.00000 -0.00001 0.00001 0.00000 2.00580 A23 2.00202 -0.00000 -0.00001 0.00000 -0.00001 2.00202 A24 2.11734 0.00000 0.00003 -0.00002 0.00001 2.11735 A25 2.10851 0.00000 0.00001 -0.00001 0.00001 2.10852 A26 2.03196 0.00000 0.00000 -0.00001 -0.00001 2.03195 A27 2.14732 -0.00000 -0.00003 0.00001 -0.00002 2.14730 A28 1.94753 0.00000 -0.00001 0.00001 -0.00001 1.94753 A29 2.07651 -0.00000 0.00001 -0.00001 0.00000 2.07651 A30 2.10658 -0.00000 0.00002 0.00000 0.00003 2.10660 A31 2.10009 0.00000 0.00002 -0.00001 0.00002 2.10011 A32 2.08540 -0.00000 -0.00002 0.00001 -0.00001 2.08540 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00001 2.09758 A34 2.10968 -0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00001 -0.00001 0.00000 2.07426 A36 2.08172 -0.00000 -0.00001 0.00000 -0.00001 2.08171 A37 2.01756 -0.00000 -0.00005 0.00002 -0.00003 2.01753 A38 2.06526 0.00000 0.00003 -0.00002 0.00001 2.06528 A39 2.18090 0.00000 0.00001 0.00000 0.00001 2.18091 A40 2.15335 0.00000 0.00008 -0.00003 0.00005 2.15340 A41 2.06065 -0.00000 0.00000 -0.00001 -0.00000 2.06065 A42 2.12899 0.00000 0.00003 -0.00002 0.00002 2.12901 A43 2.08501 -0.00000 -0.00005 0.00003 -0.00002 2.08499 A44 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03215 -0.00000 -0.00002 0.00000 -0.00002 2.03214 A46 2.12845 0.00000 -0.00001 0.00001 -0.00000 2.12845 A47 1.93509 -0.00000 0.00001 0.00000 0.00001 1.93510 A48 1.94949 0.00000 0.00002 -0.00001 0.00000 1.94949 A49 1.99286 -0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 -0.00001 -0.00000 -0.00001 2.19238 A51 2.09787 0.00000 0.00001 -0.00000 0.00001 2.09787 A52 1.93215 0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.10000 0.00000 0.00002 -0.00000 0.00002 2.10002 A54 2.25103 -0.00000 -0.00002 -0.00000 -0.00002 2.25101 A55 1.99650 -0.00000 0.00000 0.00000 0.00001 1.99651 A56 2.07838 0.00000 0.00002 -0.00000 0.00002 2.07840 A57 2.20829 -0.00000 -0.00002 -0.00000 -0.00002 2.20827 A58 2.11659 -0.00000 -0.00001 -0.00000 -0.00001 2.11658 A59 2.08746 0.00000 0.00001 -0.00000 0.00001 2.08746 A60 2.07914 -0.00000 0.00000 0.00000 0.00001 2.07915 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10125 0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00001 2.08711 A65 2.10228 -0.00000 -0.00001 0.00000 -0.00000 2.10227 A66 2.09379 0.00000 0.00001 -0.00000 0.00001 2.09380 A67 2.10000 0.00000 0.00001 -0.00000 0.00001 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00001 0.00000 -0.00001 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00001 -0.00000 0.00001 2.09334 A72 2.10253 -0.00000 -0.00001 0.00000 -0.00000 2.10253 A73 2.10617 -0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00001 -0.00000 0.00001 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14167 0.00000 0.00001 0.00000 0.00002 3.14169 A77 3.14163 -0.00000 -0.00001 0.00001 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13768 -0.00000 -0.00003 0.00001 -0.00002 3.13765 D3 -0.00905 -0.00000 -0.00001 -0.00000 -0.00002 -0.00906 D4 3.13173 -0.00000 -0.00009 -0.00000 -0.00010 3.13164 D5 -0.89806 0.00000 0.00002 -0.00004 -0.00002 -0.89808 D6 1.64435 0.00000 0.00005 -0.00004 0.00000 1.64436 D7 2.86392 -0.00000 0.00002 -0.00004 -0.00002 2.86390 D8 -0.00673 -0.00000 -0.00001 0.00000 -0.00001 -0.00674 D9 3.13456 0.00000 0.00001 0.00001 0.00001 3.13458 D10 0.00550 0.00000 0.00002 -0.00000 0.00001 0.00552 D11 -3.13133 -0.00000 -0.00003 0.00000 -0.00003 -3.13136 D12 -0.00131 0.00000 0.00002 -0.00000 0.00002 -0.00130 D13 3.13374 0.00000 -0.00001 0.00002 0.00001 3.13375 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00001 0.00507 D15 -3.13622 -0.00000 -0.00002 -0.00001 -0.00003 -3.13625 D16 -0.00282 -0.00000 -0.00002 0.00000 -0.00002 -0.00284 D17 3.13425 0.00000 0.00002 -0.00000 0.00002 3.13427 D18 -3.13700 -0.00000 0.00001 -0.00003 -0.00001 -3.13701 D19 0.00007 0.00000 0.00006 -0.00003 0.00002 0.00010 D20 -0.82764 0.00000 0.00000 0.00003 0.00003 -0.82761 D21 -2.98091 0.00000 -0.00001 0.00004 0.00002 -2.98089 D22 1.22530 -0.00000 -0.00001 0.00003 0.00003 1.22533 D23 2.30587 -0.00000 -0.00003 0.00006 0.00002 2.30589 D24 0.15260 -0.00000 -0.00005 0.00007 0.00002 0.15262 D25 -1.92437 -0.00000 -0.00004 0.00006 0.00002 -1.92435 D26 -0.00558 -0.00000 0.00001 0.00000 0.00001 -0.00557 D27 -3.13539 0.00000 0.00004 -0.00001 0.00003 -3.13536 D28 -0.00169 -0.00000 -0.00002 -0.00000 -0.00003 -0.00172 D29 -3.13787 0.00000 0.00006 -0.00001 0.00005 -3.13782 D30 1.20782 -0.00000 -0.00003 0.00003 -0.00001 1.20782 D31 -1.29196 -0.00000 -0.00005 0.00003 -0.00003 -1.29198 D32 -2.59604 -0.00000 -0.00004 0.00004 -0.00001 -2.59605 D33 -2.96638 -0.00000 -0.00002 0.00002 -0.00000 -2.96638 D34 0.81703 0.00000 -0.00004 0.00002 -0.00002 0.81701 D35 -0.48706 0.00000 -0.00003 0.00003 -0.00000 -0.48706 D36 -0.86410 -0.00000 -0.00003 0.00002 -0.00001 -0.86411 D37 2.91931 -0.00000 -0.00005 0.00002 -0.00003 2.91928 D38 1.61522 -0.00000 -0.00004 0.00003 -0.00001 1.61521 D39 -0.03990 -0.00000 -0.00003 0.00001 -0.00002 -0.03993 D40 -2.56015 -0.00000 0.00004 -0.00000 0.00003 -2.56012 D41 2.45097 -0.00000 -0.00001 0.00001 -0.00001 2.45096 D42 -0.06928 -0.00000 0.00005 -0.00000 0.00005 -0.06922 D43 0.07406 0.00000 -0.00000 0.00001 0.00000 0.07406 D44 2.66947 0.00000 -0.00001 -0.00001 -0.00002 2.66945 D45 -2.39735 -0.00000 0.00000 -0.00000 0.00000 -2.39735 D46 0.19806 -0.00000 -0.00000 -0.00002 -0.00002 0.19804 D47 -2.87012 0.00000 0.00005 0.00001 0.00006 -2.87006 D48 0.28656 0.00000 0.00003 0.00001 0.00005 0.28661 D49 -0.28106 -0.00000 -0.00002 0.00002 0.00000 -0.28106 D50 2.87562 -0.00000 -0.00003 0.00002 -0.00001 2.87561 D51 2.29939 -0.00000 0.00002 0.00003 0.00005 2.29944 D52 -0.82711 -0.00000 0.00001 0.00003 0.00004 -0.82708 D53 0.06215 -0.00000 0.00000 -0.00004 -0.00003 0.06212 D54 3.06660 -0.00000 -0.00008 -0.00000 -0.00008 3.06651 D55 -2.48429 0.00000 0.00006 -0.00004 0.00002 -2.48427 D56 0.52016 -0.00000 -0.00002 -0.00000 -0.00003 0.52013 D57 1.22942 0.00000 0.00003 -0.00004 -0.00002 1.22940 D58 -2.04932 -0.00000 -0.00006 -0.00001 -0.00007 -2.04939 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55849 0.00000 -0.00002 -0.00001 -0.00003 -2.55852 D61 2.32191 0.00000 0.00004 -0.00000 0.00003 2.32194 D62 -0.03008 0.00000 0.00002 -0.00000 0.00001 -0.03007 D63 3.13397 -0.00000 -0.00001 0.00000 -0.00001 3.13396 D64 -0.21000 -0.00000 -0.00001 0.00000 -0.00001 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00000 0.00000 -0.02282 D66 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83378 -0.00000 0.00005 -0.00003 0.00002 -2.83376 D68 0.50795 0.00000 0.00010 -0.00005 0.00005 0.50800 D69 0.50606 -0.00000 0.00005 -0.00003 0.00002 0.50608 D70 -2.43540 0.00000 0.00011 -0.00005 0.00005 -2.43534 D71 -0.27030 -0.00000 -0.00009 0.00005 -0.00004 -0.27034 D72 2.65613 -0.00000 -0.00015 0.00006 -0.00008 2.65605 D73 2.74674 -0.00000 -0.00002 0.00001 -0.00001 2.74673 D74 -0.25214 0.00000 0.00007 -0.00003 0.00005 -0.25209 D75 -0.11282 0.00000 0.00020 -0.00014 0.00006 -0.11275 D76 3.01556 0.00000 0.00017 -0.00013 0.00004 3.01560 D77 1.20675 0.00000 0.00020 -0.00013 0.00007 1.20682 D78 -1.94806 0.00000 0.00016 -0.00012 0.00005 -1.94802 D79 -2.73013 0.00000 0.00022 -0.00012 0.00009 -2.73004 D80 0.39824 0.00000 0.00018 -0.00011 0.00007 0.39831 D81 0.00813 0.00000 0.00002 0.00000 0.00003 0.00816 D82 -3.13935 -0.00000 -0.00006 0.00001 -0.00005 -3.13940 D83 -3.13256 0.00000 0.00011 0.00000 0.00012 -3.13245 D84 0.00314 -0.00000 0.00002 0.00001 0.00004 0.00318 D85 -3.06075 -0.00000 0.00081 0.00007 0.00088 -3.05987 D86 0.08214 0.00000 0.00085 0.00006 0.00090 0.08304 D87 0.08698 0.00000 0.00090 0.00006 0.00096 0.08794 D88 -3.05332 0.00000 0.00094 0.00005 0.00099 -3.05233 D89 -3.13550 0.00000 0.00009 -0.00000 0.00008 -3.13542 D90 0.01169 0.00000 0.00013 0.00000 0.00013 0.01182 D91 0.00480 -0.00000 0.00005 0.00001 0.00006 0.00485 D92 -3.13120 -0.00000 0.00010 0.00001 0.00011 -3.13109 D93 3.13660 -0.00000 -0.00008 0.00001 -0.00008 3.13652 D94 -0.00390 -0.00000 -0.00007 0.00000 -0.00006 -0.00396 D95 -0.00372 -0.00000 -0.00005 -0.00000 -0.00005 -0.00377 D96 3.13897 0.00000 -0.00003 -0.00001 -0.00004 3.13893 D97 -0.00245 0.00000 -0.00001 -0.00000 -0.00002 -0.00247 D98 -3.14136 -0.00000 -0.00001 0.00000 -0.00000 -3.14136 D99 3.13362 0.00000 -0.00006 -0.00001 -0.00007 3.13355 D100 -0.00528 0.00000 -0.00005 -0.00001 -0.00005 -0.00533 D101 -0.00101 -0.00000 -0.00003 0.00000 -0.00003 -0.00104 D102 -3.14104 -0.00000 -0.00002 0.00001 -0.00002 -3.14106 D103 3.13791 0.00000 -0.00004 -0.00000 -0.00004 3.13786 D104 -0.00212 0.00000 -0.00003 0.00000 -0.00003 -0.00215 D105 0.00207 0.00000 0.00003 -0.00000 0.00003 0.00210 D106 -3.14068 0.00000 0.00002 0.00000 0.00002 -3.14066 D107 -3.14109 0.00000 0.00002 -0.00000 0.00002 -3.14107 D108 -0.00065 0.00000 0.00001 -0.00000 0.00001 -0.00064 D109 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D110 3.14081 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D111 -3.14010 0.00000 0.00002 -0.00000 0.00002 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003317 0.000006 NO RMS Displacement 0.000569 0.000004 NO Predicted change in Energy=-1.086407D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646834 5.300974 7.296850 2 9 0 -1.111834 7.920974 3.842856 3 9 0 3.888590 9.620292 3.883641 4 8 0 3.115248 5.624533 4.903757 5 1 0 3.257165 5.387643 3.965616 6 7 0 5.256097 7.457407 0.950133 7 7 0 4.349282 6.053443 2.457849 8 7 0 4.951163 7.088666 3.082009 9 7 0 2.054275 7.542678 8.479338 10 7 0 -0.391018 9.413470 15.446526 11 6 0 4.555404 6.320512 1.180821 12 6 0 5.483330 7.914913 2.169718 13 6 0 4.939533 7.173696 4.534418 14 6 0 3.539819 6.927026 5.063274 15 6 0 2.419484 8.005388 4.927428 16 6 0 1.063616 7.509174 4.595361 17 6 0 0.117142 8.359882 4.155064 18 6 0 0.345561 9.791221 4.256596 19 6 0 1.633177 10.179894 4.202729 20 6 0 2.658728 9.344426 4.365307 21 6 0 3.075531 7.577836 6.296609 22 6 0 2.296254 6.917822 7.364827 23 6 0 1.009065 5.522589 8.872308 24 6 0 1.323786 6.765016 9.351215 25 6 0 0.953316 7.318348 10.667600 26 6 0 0.296056 6.535990 11.626720 27 6 0 -0.052920 7.069956 12.856789 28 6 0 0.257729 8.404715 13.144201 29 6 0 0.917357 9.195977 12.197604 30 6 0 1.260663 8.651281 10.969268 31 6 0 -0.101664 8.963431 14.419502 32 1 0 4.187269 5.673321 0.398017 33 1 0 6.011183 8.818686 2.437607 34 1 0 0.834553 6.458377 4.722755 35 1 0 -0.485940 10.427163 4.555274 36 1 0 3.702753 8.371864 6.689573 37 1 0 0.445075 4.733872 9.348226 38 1 0 0.056908 5.498895 11.418549 39 1 0 -0.561077 6.461043 13.595843 40 1 0 1.155657 10.228515 12.427008 41 1 0 1.770993 9.254665 10.228200 42 1 0 5.326028 8.148650 4.820276 43 1 0 5.584829 6.391776 4.943737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138553 0.000000 3 F 5.944070 5.281438 0.000000 4 O 2.826274 4.926193 4.195806 0.000000 5 H 3.701053 5.051831 4.280273 0.977939 0.000000 6 N 7.613002 7.009514 3.892765 4.855286 4.168068 7 N 5.593332 5.935461 3.868790 2.772953 1.977213 8 N 5.646177 6.166973 2.860211 2.972043 2.558099 9 N 2.567007 5.627106 5.366714 4.194011 5.144396 10 N 9.353219 11.721446 12.331185 11.738822 12.701489 11 C 6.848726 6.462623 4.317224 4.051998 3.211036 12 C 6.916564 6.804088 2.896385 4.281195 3.816825 13 C 4.688281 6.136426 2.741135 2.421639 2.518707 14 C 3.349074 4.910726 2.960888 1.379201 1.911661 15 C 3.677636 3.695082 2.419850 2.480549 2.911938 16 C 3.537560 2.338467 3.597755 2.802887 3.115948 17 C 4.644104 1.341826 3.985740 4.126902 4.327799 18 C 5.576628 2.406867 3.566703 5.044926 5.287118 19 C 5.777338 3.573138 2.345604 4.841415 5.065495 20 C 5.095820 4.064027 1.349319 3.786284 4.021693 21 C 2.868058 4.865457 3.264216 2.399377 3.203664 22 C 1.743722 5.002566 4.685887 2.898313 3.849602 23 C 1.714040 5.962035 7.068920 4.493974 5.398870 24 C 2.543265 6.132741 6.680208 4.928481 5.885558 25 C 3.989076 7.155777 7.741891 6.384736 7.345198 26 C 4.700813 8.030497 9.076039 7.346893 8.293334 27 C 6.077120 9.115729 10.127047 8.682008 9.635341 28 C 6.764195 9.414071 10.020915 9.154220 10.116608 29 C 6.302427 8.691667 8.839132 8.413451 9.367163 30 C 4.986015 7.546379 7.619127 7.027882 7.980507 31 C 8.197745 10.675795 11.285298 10.585186 11.547802 32 H 7.361137 6.708156 5.274217 4.631771 3.697900 33 H 7.418496 7.315599 2.690537 4.966986 4.657412 34 H 2.936893 2.588791 4.475373 2.435082 2.754774 35 H 6.192154 2.679602 4.498738 6.012924 6.305180 36 H 3.745124 5.611360 3.076745 3.328984 4.064981 37 H 2.444171 6.549098 8.099172 5.260837 6.108008 38 H 4.422154 8.038878 9.404389 7.198037 8.111734 39 H 6.774803 9.877019 11.140343 9.474570 10.415010 40 H 7.130248 9.173545 8.990438 9.035262 9.972238 41 H 4.923404 7.131763 6.698606 6.582900 7.508829 42 H 5.270593 6.515617 2.260363 3.356440 3.554405 43 H 4.715379 6.956701 3.797939 2.586328 2.717172 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350379 0.000000 9 N 8.182167 6.613865 6.142414 0.000000 10 N 15.679972 14.229054 13.668391 7.617154 0.000000 11 C 1.355256 1.320838 2.088349 7.811382 15.412457 12 C 1.322245 2.198672 1.340955 7.190847 14.595454 13 C 3.609405 2.432181 1.454943 4.901352 12.349310 14 C 4.488301 2.864720 2.437916 3.775627 11.377425 15 C 4.915845 3.692293 3.264253 3.600492 10.978754 16 C 5.555832 4.181353 4.192861 4.008467 11.112610 17 C 6.123308 5.109913 5.112260 4.808290 11.351890 18 C 6.363392 5.765090 5.467635 5.080079 11.220507 19 C 5.578249 5.239221 4.671267 5.041986 11.450229 20 C 4.687278 4.162563 3.462739 4.531767 11.493440 21 C 5.775308 4.322302 3.753790 2.410084 9.955275 22 C 7.085205 5.388925 5.041852 1.300435 8.874883 23 C 9.194654 7.251493 7.177765 2.308170 7.766565 24 C 9.301648 7.561644 7.250211 1.377876 6.863503 25 C 10.628379 8.973995 8.577688 2.459863 5.388405 26 C 11.808494 10.036418 9.746156 3.743096 4.831447 27 C 13.042401 11.338017 10.981235 4.881169 3.509004 28 C 13.212735 11.681926 11.180699 5.072636 2.595990 29 C 12.180021 10.794279 10.188544 4.225102 3.509223 30 C 10.852276 9.419798 8.847057 2.838763 4.832683 31 C 14.573867 13.090458 12.553269 6.477049 1.158033 32 H 2.151787 2.100868 3.128985 8.564573 16.168088 33 H 2.153094 3.226283 2.128818 7.334018 14.511165 34 H 5.897524 4.200844 4.476136 4.095771 11.190794 35 H 7.401857 6.848940 6.548142 5.492833 10.938736 36 H 6.015836 4.868323 4.027362 2.570659 9.722558 37 H 10.054429 8.028785 8.069409 3.351699 7.732203 38 H 11.851374 9.951188 9.796888 4.099450 5.634637 39 H 13.955151 12.179190 11.887784 5.847104 3.488664 40 H 12.498452 11.270076 10.563784 4.858532 3.489125 41 H 10.072666 8.790549 8.116223 2.463669 5.650703 42 H 3.932011 3.305297 2.070184 4.945736 12.132666 43 H 4.146385 2.796549 2.086437 5.127364 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093103 0.000000 13 C 3.481680 2.537110 0.000000 14 C 4.058660 3.622958 1.516487 0.000000 15 C 4.630122 4.123142 2.682688 1.560920 0.000000 16 C 5.026389 5.057889 3.890886 2.586392 1.481512 17 C 5.718682 5.738952 4.980603 3.820032 2.454179 18 C 6.263305 5.854252 5.294639 4.365505 2.817867 19 C 5.706678 4.907846 4.480986 3.867425 2.423210 20 C 4.783553 3.852595 3.153210 2.665953 1.471815 21 C 5.471945 4.789817 2.596757 1.469773 1.577293 22 C 6.610785 6.175825 3.881187 2.616044 2.671872 23 C 8.507184 8.406366 6.082107 4.783921 4.869872 24 C 8.797516 8.378423 6.036735 4.829440 4.723237 25 C 10.196553 9.648364 7.316199 6.184788 5.964164 26 C 11.282964 10.874012 8.501134 7.331693 7.179735 27 C 12.574838 12.065550 9.705524 8.582952 8.358384 28 C 12.881630 12.164954 9.877401 8.846302 8.505763 29 C 11.952958 11.092689 8.887741 7.932472 7.518600 30 C 10.587800 9.788015 7.558084 6.561126 6.185780 31 C 14.280616 13.503657 11.239737 10.244332 9.867801 32 H 1.080352 3.137424 4.463949 4.873971 5.392510 33 H 3.152726 1.080370 2.872463 4.071873 4.445330 34 H 5.138973 5.500057 4.171092 2.766595 2.224217 35 H 7.325753 6.901772 6.326234 5.358709 3.800655 36 H 5.939816 4.879380 2.758609 2.181503 2.210484 37 H 9.280018 9.329203 7.023221 5.722602 5.843335 38 H 11.212609 10.992001 8.604431 7.386457 7.348396 39 H 13.428734 13.007880 10.624217 9.478355 9.295707 40 H 12.381741 11.370731 9.270524 8.414787 7.923588 41 H 9.910462 8.973044 6.840264 5.934905 5.484470 42 H 4.145067 2.665490 1.087027 2.177604 2.912045 43 H 3.901837 3.166296 1.093319 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416217 1.453002 0.000000 19 C 2.758860 2.369194 1.346077 0.000000 20 C 2.442429 2.733714 2.358429 1.332740 0.000000 21 C 2.635671 3.734954 4.063676 3.638053 2.650376 22 C 3.088533 4.138919 4.660765 4.591259 3.875167 23 C 4.716118 5.576572 6.321887 6.624574 6.135217 24 C 4.820748 5.567727 6.005830 6.185793 5.770157 25 C 6.076238 6.648091 6.898221 7.102480 6.836105 26 C 7.139765 7.693130 8.057153 8.377445 8.136194 27 C 8.348099 8.798457 9.029252 9.349192 9.199539 28 C 8.633314 8.990348 8.995534 9.219167 9.149691 29 C 7.788504 8.125383 7.983788 8.086935 8.024917 30 C 6.478420 6.915630 6.869996 6.947048 6.785819 31 C 9.999324 10.284495 10.206366 10.434170 10.433205 32 H 5.544841 6.156212 6.826746 6.427163 5.617191 33 H 5.554201 6.156288 6.029413 4.912787 3.902740 34 H 1.082993 2.110137 3.400628 3.841604 3.432880 35 H 3.304147 2.190325 1.088588 2.162426 3.331268 36 H 3.477788 4.390956 4.382316 3.706281 2.727285 37 H 5.538467 6.342273 7.177143 7.585967 7.140515 38 H 7.184050 7.806862 8.354697 8.744395 8.444277 39 H 9.205807 9.653698 9.956587 10.338046 10.192343 40 H 8.290837 8.543733 8.222111 8.238274 8.248143 41 H 5.939359 6.357581 6.162775 6.097650 5.930400 42 H 4.315979 5.255438 5.274546 4.259632 2.958271 43 H 4.670258 5.864388 6.283178 5.523992 4.196997 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613849 2.216930 1.368220 0.000000 25 C 4.865870 3.587786 2.539868 1.475226 0.000000 26 C 6.100902 4.723379 3.020289 2.507310 1.401422 27 C 7.285678 5.975232 4.404343 3.778539 2.422139 28 C 7.450722 6.306155 5.207708 4.267532 2.792416 29 C 6.488285 5.517887 4.955782 3.765194 2.422333 30 C 5.126380 4.131504 3.774818 2.485976 1.400777 31 C 8.831525 7.726769 6.621515 5.705477 4.230372 32 H 6.297343 7.325378 9.051923 9.463144 10.891690 33 H 5.004963 6.456894 8.791520 8.601583 9.775777 34 H 2.958409 3.054211 4.257340 4.664335 6.007898 35 H 4.882108 5.286744 6.702736 6.299800 7.006905 36 H 1.085500 2.132709 4.487611 3.914816 4.949141 37 H 4.931510 3.482868 1.080119 2.213073 2.945942 38 H 6.298281 4.843623 2.718548 2.735308 2.162841 39 H 8.231097 6.870119 5.065355 4.654242 3.406312 40 H 6.949375 6.155268 5.899416 4.635147 3.406689 41 H 4.468890 3.733046 4.043187 2.677209 2.147322 42 H 2.751387 4.143575 6.476985 6.201758 7.348552 43 H 3.087649 4.117418 6.093175 6.141796 7.421055 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400246 0.000000 29 C 2.790601 2.428152 1.399018 0.000000 30 C 2.416022 2.790846 2.407697 1.386853 0.000000 31 C 3.721597 2.455544 1.437957 2.455465 3.722564 32 H 11.915096 13.234455 13.614955 12.740945 11.365941 33 H 11.059528 12.181574 12.161610 11.015759 9.766509 34 H 6.925369 8.205129 8.662661 7.960821 6.633952 35 H 8.109136 8.965126 8.855112 7.867037 6.880675 36 H 6.273072 7.337206 7.316522 6.227038 4.935349 37 H 2.908844 4.244444 5.283902 5.315298 4.317298 38 H 1.084478 2.132799 3.385557 3.875012 3.404176 39 H 2.148893 1.084067 2.156915 3.408915 3.874890 40 H 3.874805 3.409085 2.155664 1.084227 2.150279 41 H 3.394480 3.874157 3.393442 2.147253 1.083371 42 H 8.615624 9.730478 9.748895 8.657844 7.388501 43 H 8.523742 9.739637 9.983863 9.070139 7.753116 31 32 33 34 35 31 C 0.000000 32 H 15.027369 0.000000 33 H 13.451901 4.168922 0.000000 34 H 10.058762 5.528144 6.131106 0.000000 35 H 9.979638 7.856251 7.020279 4.186050 0.000000 36 H 8.635701 6.862986 4.858777 3.969431 5.130754 37 H 6.626156 9.746426 9.768517 4.951827 7.500182 38 H 4.586270 11.770405 11.275270 6.808743 8.466821 39 H 2.674214 14.048128 13.162800 8.982175 9.872570 40 H 2.674196 13.215033 11.196065 8.583272 8.043537 41 H 4.599856 10.737639 8.880463 6.245483 6.216959 42 H 11.057525 5.194266 2.568169 4.799988 6.248265 43 H 11.346353 4.809669 3.514592 4.755880 7.299964 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626413 2.241020 0.000000 39 H 8.338348 4.694434 2.459318 0.000000 40 H 6.546221 6.338370 4.959188 4.301999 0.000000 41 H 4.127095 4.792701 4.296607 4.958215 2.482294 42 H 2.485784 7.482430 8.849974 10.701243 8.920774 43 H 3.242052 6.968877 8.560277 10.613006 9.504603 41 42 43 41 H 0.000000 42 H 6.565606 0.000000 43 H 7.118077 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637782 0.0619044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4036836615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000588 0.000471 -0.000314 Rot= 1.000000 -0.000009 0.000006 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2471 2414. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 0.000000079 0.000000801 -0.000000098 2 9 0.000000624 0.000001109 0.000000045 3 9 0.000000776 0.000001828 0.000000686 4 8 0.000000223 0.000001365 -0.000002396 5 1 0.000000049 0.000000274 -0.000001334 6 7 -0.000000513 0.000001997 0.000000818 7 7 0.000001459 0.000002450 -0.000000681 8 7 -0.000000522 0.000001981 0.000000012 9 7 -0.000000015 -0.000001258 -0.000001358 10 7 -0.000000460 -0.000004574 -0.000000571 11 6 -0.000000769 0.000000134 -0.000000948 12 6 0.000001959 0.000002348 0.000003597 13 6 -0.000001150 0.000000997 -0.000000512 14 6 0.000001068 0.000002375 -0.000000429 15 6 -0.000001003 -0.000001847 0.000000344 16 6 -0.000001606 0.000001392 -0.000000959 17 6 0.000001571 0.000003313 0.000000395 18 6 0.000000612 -0.000001005 0.000001357 19 6 -0.000002739 0.000002572 0.000000894 20 6 0.000001963 0.000001873 0.000000482 21 6 0.000000697 0.000000179 0.000002102 22 6 0.000000107 -0.000000377 -0.000000153 23 6 0.000000015 -0.000000959 -0.000001152 24 6 -0.000000360 -0.000001205 -0.000000933 25 6 -0.000000226 -0.000001055 0.000000286 26 6 -0.000000312 -0.000001358 -0.000000358 27 6 0.000000134 0.000000012 -0.000000348 28 6 -0.000000451 -0.000004046 -0.000000506 29 6 -0.000001422 -0.000003437 0.000002576 30 6 -0.000000395 -0.000003091 -0.000000002 31 6 -0.000000153 -0.000001960 0.000001629 32 1 -0.000000142 0.000002944 -0.000001563 33 1 0.000000276 0.000002481 0.000000565 34 1 0.000000028 0.000000661 -0.000000650 35 1 0.000001156 0.000001112 0.000000818 36 1 0.000000090 0.000000963 0.000000465 37 1 -0.000000498 -0.000001368 -0.000001248 38 1 -0.000000351 -0.000002476 -0.000001298 39 1 -0.000000387 -0.000002726 -0.000000705 40 1 -0.000000405 -0.000002562 0.000001059 41 1 0.000000144 -0.000001162 -0.000000023 42 1 0.000000475 0.000001109 0.000000499 43 1 0.000000370 0.000000196 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004574 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002401 RMS 0.000000651 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= -7.24D-10 DEPred=-1.09D-09 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.92D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00159 0.00232 0.00333 0.00626 Eigenvalues --- 0.01080 0.01284 0.01469 0.01623 0.01740 Eigenvalues --- 0.01817 0.01901 0.01938 0.02011 0.02032 Eigenvalues --- 0.02085 0.02136 0.02150 0.02172 0.02189 Eigenvalues --- 0.02205 0.02217 0.02244 0.02279 0.02418 Eigenvalues --- 0.02514 0.02577 0.02656 0.02798 0.02960 Eigenvalues --- 0.03109 0.03838 0.04106 0.05211 0.05691 Eigenvalues --- 0.05891 0.06157 0.06688 0.06798 0.06897 Eigenvalues --- 0.07441 0.08295 0.09097 0.09973 0.12446 Eigenvalues --- 0.12913 0.13816 0.14977 0.15780 0.15830 Eigenvalues --- 0.15895 0.15984 0.16005 0.16098 0.16137 Eigenvalues --- 0.16383 0.17167 0.18068 0.19025 0.20831 Eigenvalues --- 0.21957 0.22573 0.22858 0.22971 0.23469 Eigenvalues --- 0.24025 0.24324 0.24770 0.24837 0.24992 Eigenvalues --- 0.25405 0.25970 0.27522 0.27957 0.28997 Eigenvalues --- 0.29877 0.30582 0.30797 0.32086 0.32654 Eigenvalues --- 0.33156 0.33864 0.34341 0.34699 0.35004 Eigenvalues --- 0.35126 0.35210 0.35339 0.35423 0.35461 Eigenvalues --- 0.35598 0.35655 0.35754 0.35896 0.36100 Eigenvalues --- 0.36197 0.37106 0.39442 0.40478 0.41942 Eigenvalues --- 0.42643 0.43354 0.45177 0.45898 0.46305 Eigenvalues --- 0.47338 0.47436 0.48117 0.49569 0.49751 Eigenvalues --- 0.50353 0.52041 0.52535 0.52798 0.53613 Eigenvalues --- 0.55307 0.56389 0.56653 0.60650 0.62128 Eigenvalues --- 0.65551 0.67982 1.30087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.42931145D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66806 0.33194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017150 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 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 0.00000 -0.00000 0.00001 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00001 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00001 0.00001 2.78134 R25 2.98065 0.00000 0.00001 -0.00001 0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74578 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00001 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00001 -0.00000 0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.87029 0.00000 0.00000 0.00000 0.00001 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00001 1.99859 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00001 0.00001 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14200 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00001 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 0.00000 0.00000 -0.00000 0.00000 2.00202 A24 2.11735 0.00000 -0.00000 0.00001 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03195 0.00000 0.00000 0.00000 0.00001 2.03196 A27 2.14730 0.00000 0.00001 -0.00000 0.00000 2.14730 A28 1.94753 -0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07651 0.00000 -0.00000 0.00000 0.00000 2.07652 A30 2.10660 -0.00000 -0.00001 -0.00000 -0.00001 2.10659 A31 2.10011 -0.00000 -0.00001 0.00000 -0.00000 2.10011 A32 2.08540 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08171 0.00000 0.00000 -0.00000 0.00000 2.08172 A37 2.01753 0.00000 0.00001 -0.00001 -0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00001 0.00001 2.06528 A39 2.18091 -0.00000 -0.00000 -0.00000 -0.00001 2.18090 A40 2.15340 -0.00000 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2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07915 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14169 -0.00000 -0.00001 -0.00000 -0.00001 3.14168 A77 3.14163 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0.00002 -3.13700 D19 0.00010 -0.00000 -0.00001 0.00001 0.00000 0.00010 D20 -0.82761 0.00000 -0.00001 -0.00001 -0.00002 -0.82763 D21 -2.98089 0.00000 -0.00001 -0.00001 -0.00002 -2.98090 D22 1.22533 -0.00000 -0.00001 -0.00001 -0.00002 1.22531 D23 2.30589 0.00000 -0.00001 -0.00002 -0.00003 2.30587 D24 0.15262 0.00000 -0.00001 -0.00002 -0.00003 0.15259 D25 -1.92435 -0.00000 -0.00001 -0.00002 -0.00003 -1.92438 D26 -0.00557 0.00000 -0.00000 0.00000 -0.00000 -0.00557 D27 -3.13536 0.00000 -0.00001 0.00001 -0.00000 -3.13536 D28 -0.00172 -0.00000 0.00001 -0.00000 0.00001 -0.00171 D29 -3.13782 -0.00000 -0.00002 0.00000 -0.00001 -3.13783 D30 1.20782 -0.00000 0.00000 -0.00002 -0.00001 1.20780 D31 -1.29198 -0.00000 0.00001 -0.00001 -0.00000 -1.29199 D32 -2.59605 -0.00000 0.00000 -0.00002 -0.00001 -2.59606 D33 -2.96638 -0.00000 0.00000 -0.00001 -0.00001 -2.96639 D34 0.81701 0.00000 0.00001 -0.00001 -0.00001 0.81700 D35 -0.48706 -0.00000 0.00000 -0.00002 -0.00001 -0.48707 D36 -0.86411 0.00000 0.00000 -0.00001 -0.00001 -0.86412 D37 2.91928 0.00000 0.00001 -0.00001 -0.00000 2.91928 D38 1.61521 0.00000 0.00000 -0.00001 -0.00001 1.61520 D39 -0.03993 0.00000 0.00001 -0.00000 0.00000 -0.03992 D40 -2.56012 0.00000 -0.00001 0.00000 -0.00001 -2.56012 D41 2.45096 -0.00000 0.00000 -0.00001 -0.00000 2.45096 D42 -0.06922 -0.00000 -0.00002 0.00000 -0.00002 -0.06924 D43 0.07406 0.00000 -0.00000 0.00000 0.00000 0.07406 D44 2.66945 0.00000 0.00001 0.00001 0.00002 2.66947 D45 -2.39735 0.00000 -0.00000 0.00001 0.00000 -2.39734 D46 0.19804 0.00000 0.00001 0.00001 0.00002 0.19806 D47 -2.87006 -0.00000 -0.00002 -0.00001 -0.00003 -2.87009 D48 0.28661 0.00000 -0.00002 -0.00001 -0.00002 0.28658 D49 -0.28106 -0.00000 -0.00000 -0.00001 -0.00001 -0.28107 D50 2.87561 0.00000 0.00000 -0.00002 -0.00001 2.87560 D51 2.29944 -0.00000 -0.00002 -0.00001 -0.00003 2.29941 D52 -0.82708 -0.00000 -0.00001 -0.00002 -0.00003 -0.82711 D53 0.06212 -0.00000 0.00001 0.00002 0.00003 0.06215 D54 3.06651 -0.00000 0.00003 -0.00000 0.00003 3.06654 D55 -2.48427 0.00000 -0.00001 0.00002 0.00002 -2.48425 D56 0.52013 -0.00000 0.00001 0.00000 0.00001 0.52014 D57 1.22940 -0.00000 0.00001 0.00002 0.00003 1.22943 D58 -2.04939 -0.00000 0.00002 0.00000 0.00003 -2.04936 D59 -0.20650 -0.00000 0.00000 0.00001 0.00001 -0.20649 D60 -2.55852 -0.00000 0.00001 0.00000 0.00001 -2.55851 D61 2.32194 -0.00000 -0.00001 0.00001 -0.00001 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83376 0.00000 -0.00001 0.00002 0.00001 -2.83375 D68 0.50800 -0.00000 -0.00002 0.00003 0.00001 0.50801 D69 0.50608 0.00000 -0.00001 0.00002 0.00001 0.50609 D70 -2.43534 0.00000 -0.00002 0.00003 0.00001 -2.43533 D71 -0.27034 -0.00000 0.00001 -0.00002 -0.00001 -0.27035 D72 2.65605 0.00000 0.00003 -0.00003 -0.00001 2.65604 D73 2.74673 -0.00000 0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 -0.00000 -0.00002 0.00001 -0.00000 -0.25210 D75 -0.11275 0.00000 -0.00002 0.00006 0.00004 -0.11272 D76 3.01560 0.00000 -0.00001 0.00005 0.00004 3.01563 D77 1.20682 -0.00000 -0.00002 0.00005 0.00003 1.20685 D78 -1.94802 -0.00000 -0.00002 0.00004 0.00003 -1.94799 D79 -2.73004 0.00000 -0.00003 0.00005 0.00002 -2.73002 D80 0.39831 -0.00000 -0.00002 0.00005 0.00002 0.39833 D81 0.00816 0.00000 -0.00001 -0.00000 -0.00001 0.00815 D82 -3.13940 0.00000 0.00002 -0.00001 0.00001 -3.13939 D83 -3.13245 -0.00000 -0.00004 -0.00000 -0.00004 -3.13249 D84 0.00318 0.00000 -0.00001 -0.00001 -0.00002 0.00316 D85 -3.05987 0.00000 -0.00029 -0.00001 -0.00031 -3.06018 D86 0.08304 0.00000 -0.00030 -0.00001 -0.00031 0.08274 D87 0.08794 -0.00000 -0.00032 -0.00001 -0.00033 0.08761 D88 -3.05233 -0.00000 -0.00033 -0.00000 -0.00033 -3.05266 D89 -3.13542 -0.00000 -0.00003 0.00000 -0.00002 -3.13544 D90 0.01182 -0.00000 -0.00004 0.00000 -0.00004 0.01178 D91 0.00485 -0.00000 -0.00002 -0.00000 -0.00002 0.00483 D92 -3.13109 0.00000 -0.00004 -0.00000 -0.00004 -3.13113 D93 3.13652 0.00000 0.00003 -0.00001 0.00002 3.13654 D94 -0.00396 0.00000 0.00002 -0.00000 0.00002 -0.00394 D95 -0.00377 0.00000 0.00002 0.00000 0.00002 -0.00376 D96 3.13893 0.00000 0.00001 0.00000 0.00002 3.13895 D97 -0.00247 -0.00000 0.00001 0.00000 0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13355 -0.00000 0.00002 0.00001 0.00003 3.13358 D100 -0.00533 -0.00000 0.00002 0.00000 0.00002 -0.00531 D101 -0.00104 0.00000 0.00001 -0.00000 0.00001 -0.00103 D102 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14106 D103 3.13786 -0.00000 0.00001 0.00000 0.00001 3.13788 D104 -0.00215 -0.00000 0.00001 -0.00000 0.00001 -0.00215 D105 0.00210 -0.00000 -0.00001 0.00000 -0.00001 0.00209 D106 -3.14066 -0.00000 -0.00001 -0.00000 -0.00001 -3.14067 D107 -3.14107 -0.00000 -0.00001 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00001 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001011 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-2.242025D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646974 5.300927 7.296893 2 9 0 -1.111854 7.920841 3.842896 3 9 0 3.888506 9.620331 3.883609 4 8 0 3.115318 5.624544 4.903761 5 1 0 3.257254 5.387643 3.965625 6 7 0 5.256035 7.457440 0.950118 7 7 0 4.349330 6.053444 2.457866 8 7 0 4.951166 7.088708 3.082001 9 7 0 2.054268 7.542683 8.479326 10 7 0 -0.391017 9.413505 15.446505 11 6 0 4.555407 6.320509 1.180829 12 6 0 5.483272 7.914973 2.169693 13 6 0 4.939546 7.173763 4.534408 14 6 0 3.539846 6.927053 5.063273 15 6 0 2.419474 8.005369 4.927424 16 6 0 1.063618 7.509109 4.595364 17 6 0 0.117109 8.359791 4.155094 18 6 0 0.345479 9.791134 4.256647 19 6 0 1.633079 10.179853 4.202756 20 6 0 2.658666 9.344421 4.365304 21 6 0 3.075542 7.577852 6.296609 22 6 0 2.296295 6.917815 7.364834 23 6 0 1.009179 5.522542 8.872341 24 6 0 1.323814 6.765002 9.351218 25 6 0 0.953316 7.318349 10.667590 26 6 0 0.295768 6.536095 11.626598 27 6 0 -0.053203 7.070074 12.856662 28 6 0 0.257727 8.404741 13.144183 29 6 0 0.917625 9.195903 12.197694 30 6 0 1.260929 8.651197 10.969361 31 6 0 -0.101660 8.963467 14.419481 32 1 0 4.187284 5.673297 0.398037 33 1 0 6.011075 8.818783 2.437558 34 1 0 0.834597 6.458300 4.722745 35 1 0 -0.486033 10.427045 4.555355 36 1 0 3.702730 8.371914 6.689563 37 1 0 0.445260 4.733785 9.348280 38 1 0 0.056373 5.499074 11.418337 39 1 0 -0.561582 6.461239 13.595629 40 1 0 1.156136 10.228374 12.427177 41 1 0 1.771468 9.254506 10.228374 42 1 0 5.326012 8.148735 4.820246 43 1 0 5.584873 6.391871 4.943733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138598 0.000000 3 F 5.944092 5.281432 0.000000 4 O 2.826277 4.926195 4.195813 0.000000 5 H 3.701064 5.051857 4.280286 0.977940 0.000000 6 N 7.612977 7.009488 3.892763 4.855252 4.168028 7 N 5.593317 5.935487 3.868822 2.772930 1.977184 8 N 5.646163 6.166978 2.860233 2.972023 2.558075 9 N 2.567003 5.627061 5.366719 4.194014 5.144402 10 N 9.353228 11.721408 12.331166 11.738827 12.701498 11 C 6.848705 6.462624 4.317245 4.051968 3.211000 12 C 6.916545 6.804068 2.896383 4.281168 3.816794 13 C 4.688269 6.136429 2.741153 2.421634 2.518699 14 C 3.349076 4.910728 2.960898 1.379202 1.911667 15 C 3.677655 3.695081 2.419857 2.480542 2.911944 16 C 3.537602 2.338464 3.597756 2.802885 3.115963 17 C 4.644140 1.341826 3.985737 4.126903 4.327825 18 C 5.576643 2.406866 3.566703 5.044922 5.287141 19 C 5.777352 3.573134 2.345607 4.841413 5.065516 20 C 5.095840 4.064026 1.349320 3.786285 4.021709 21 C 2.868059 4.865454 3.264231 2.399380 3.203674 22 C 1.743720 5.002559 4.685900 2.898315 3.849610 23 C 1.714040 5.962042 7.068936 4.493980 5.398880 24 C 2.543265 6.132704 6.680216 4.928489 5.885569 25 C 3.989079 7.155723 7.741890 6.384744 7.345209 26 C 4.700823 8.030252 9.076021 7.346926 8.293362 27 C 6.077131 9.115511 10.127022 8.682035 9.635365 28 C 6.764205 9.414025 10.020901 9.154228 10.116619 29 C 6.302431 8.691791 8.839134 8.413437 9.367160 30 C 4.986016 7.546524 7.619138 7.027865 7.980502 31 C 8.197755 10.675754 11.285278 10.585192 11.547811 32 H 7.361118 6.708157 5.274236 4.631742 3.697869 33 H 7.418479 7.315558 2.690509 4.966964 4.657385 34 H 2.936956 2.588790 4.475372 2.435078 2.754779 35 H 6.192159 2.679609 4.498735 6.012913 6.305200 36 H 3.745123 5.611346 3.076757 3.328992 4.064992 37 H 2.444167 6.549136 8.099192 5.260837 6.108013 38 H 4.422168 8.038472 9.404368 7.198096 8.111780 39 H 6.774814 9.876692 11.140309 9.474609 10.415042 40 H 7.130250 9.173787 8.990446 9.035233 9.972224 41 H 4.923400 7.132078 6.698636 6.582862 7.508810 42 H 5.270589 6.515617 2.260377 3.356440 3.554401 43 H 4.715355 6.956705 3.797957 2.586328 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613858 6.142412 0.000000 10 N 15.679943 14.229042 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190837 14.595431 13 C 3.609400 2.432180 1.454941 4.901358 12.349300 14 C 4.488280 2.864717 2.437907 3.775627 11.377418 15 C 4.915818 3.692299 3.264248 3.600481 10.978742 16 C 5.555794 4.181359 4.192855 4.008450 11.112603 17 C 6.123289 5.109942 5.112267 4.808246 11.351849 18 C 6.363397 5.765133 5.467654 5.080011 11.220426 19 C 5.578262 5.239266 4.671292 5.041936 11.450159 20 C 4.687272 4.162595 3.462753 4.531748 11.493405 21 C 5.775294 4.322304 3.753789 2.410081 9.955262 22 C 7.085184 5.388917 5.041845 1.300434 8.874881 23 C 9.194631 7.251480 7.177755 2.308169 7.766580 24 C 9.301629 7.561637 7.250209 1.377877 6.863508 25 C 10.628358 8.973988 8.577686 2.459862 5.388408 26 C 11.808486 10.036432 9.746191 3.743108 4.831444 27 C 13.042387 11.338025 10.981259 4.881175 3.508999 28 C 13.212709 11.681917 11.180689 5.072632 2.595989 29 C 12.179985 10.794253 10.188502 4.225087 3.509225 30 C 10.852242 9.419771 8.847014 2.838743 4.832686 31 C 14.573838 13.090447 12.553255 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168067 33 H 2.153095 3.226284 2.128820 7.334011 14.511140 34 H 5.897466 4.200825 4.476114 4.095777 11.190818 35 H 7.401867 6.848983 6.548159 5.492743 10.938622 36 H 6.015833 4.868332 4.027370 2.570662 9.722536 37 H 10.054401 8.028765 8.069392 3.351700 7.732237 38 H 11.851383 9.951223 9.796960 4.099476 5.634631 39 H 13.955143 12.179208 11.887828 5.847114 3.488655 40 H 12.498405 11.270035 10.563714 4.858509 3.489131 41 H 10.072621 8.790505 8.116145 2.463632 5.650709 42 H 3.932006 3.305298 2.070184 4.945754 12.132660 43 H 4.146387 2.796540 2.086435 5.127374 12.455913 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058648 3.622940 1.516485 0.000000 15 C 4.630111 4.123119 2.682684 1.560914 0.000000 16 C 5.026371 5.057860 3.890886 2.586394 1.481513 17 C 5.718689 5.738936 4.980606 3.820033 2.454178 18 C 6.263336 5.854253 5.294642 4.365499 2.817863 19 C 5.706714 4.907853 4.480993 3.867422 2.423209 20 C 4.783571 3.852588 3.153216 2.665954 1.471820 21 C 5.471939 4.789807 2.596758 1.469774 1.577297 22 C 6.610770 6.175811 3.881185 2.616044 2.671875 23 C 8.507164 8.406350 6.082104 4.783924 4.869881 24 C 8.797500 8.378413 6.036742 4.829444 4.723233 25 C 10.196537 9.648353 7.316205 6.184789 5.964153 26 C 11.282955 10.874031 8.501203 7.331720 7.179681 27 C 12.574824 12.065559 9.705577 8.582970 8.358333 28 C 12.881611 12.164934 9.877397 8.846297 8.505750 29 C 11.952935 11.092643 8.887680 7.932446 7.518628 30 C 10.587778 9.787970 7.558019 6.561098 6.185817 31 C 14.280595 13.503634 11.239728 10.244325 9.867787 32 H 1.080353 3.137430 4.463952 4.873962 5.392500 33 H 3.152731 1.080371 2.872463 4.071854 4.445298 34 H 5.138928 5.500014 4.171087 2.766598 2.224219 35 H 7.325788 6.901774 6.326230 5.358696 3.800647 36 H 5.939820 4.879380 2.758618 2.181507 2.210484 37 H 9.279992 9.329182 7.023209 5.722602 5.843351 38 H 11.212610 10.992052 8.604559 7.386511 7.348314 39 H 13.428723 13.007905 10.624303 9.478385 9.295634 40 H 12.381712 11.370660 9.270418 8.414742 7.923641 41 H 9.910435 8.972970 6.840136 5.934852 5.484554 42 H 4.145069 2.665484 1.087028 2.177604 2.912045 43 H 3.901837 3.166300 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758859 2.369190 1.346075 0.000000 20 C 2.442433 2.733714 2.358430 1.332740 0.000000 21 C 2.635678 3.734948 4.063657 3.638039 2.650376 22 C 3.088541 4.138910 4.660737 4.591240 3.875166 23 C 4.716137 5.576575 6.321868 6.624562 6.135223 24 C 4.820740 5.567691 6.005769 6.185750 5.770144 25 C 6.076222 6.648041 6.898139 7.102419 6.836081 26 C 7.139649 7.692929 8.056918 8.377278 8.136115 27 C 8.347999 8.798276 9.029030 9.349030 9.199460 28 C 8.633303 8.990301 8.995448 9.219096 9.149658 29 C 7.788582 8.125474 7.983852 8.086969 8.024938 30 C 6.478513 6.915741 6.870083 6.947102 6.785853 31 C 9.999315 10.284451 10.206281 10.434097 10.433169 32 H 5.544822 6.156220 6.826780 6.427200 5.617209 33 H 5.554161 6.156252 6.029389 4.912768 3.902710 34 H 1.082994 2.110138 3.400627 3.841604 3.432884 35 H 3.304144 2.190326 1.088587 2.162420 3.331264 36 H 3.477789 4.390940 4.382283 3.706252 2.727274 37 H 5.538501 6.342301 7.177148 7.585972 7.140531 38 H 7.183852 7.806541 8.354350 8.744158 8.444164 39 H 9.205654 9.653435 9.956282 10.337827 10.192234 40 H 8.290974 8.543918 8.222281 8.238381 8.248198 41 H 5.939551 6.357842 6.163030 6.097827 5.930498 42 H 4.315982 5.255439 5.274545 4.259635 2.958272 43 H 4.670260 5.864393 6.283178 5.523996 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539874 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401423 27 C 7.285683 5.975241 4.404353 3.778543 2.422139 28 C 7.450711 6.306154 5.207724 4.267537 2.792419 29 C 6.488258 5.517876 4.955798 3.765196 2.422334 30 C 5.126353 4.131490 3.774831 2.485975 1.400777 31 C 8.831511 7.726767 6.621533 5.705482 4.230376 32 H 6.297338 7.325362 9.051901 9.463125 10.891670 33 H 5.004952 6.456882 8.791508 8.601576 9.775769 34 H 2.958426 3.054235 4.257379 4.664350 6.007908 35 H 4.882077 5.286701 6.702699 6.299714 7.006792 36 H 1.085501 2.132711 4.487612 3.914820 4.949139 37 H 4.931510 3.482869 1.080120 2.213077 2.945958 38 H 6.298317 4.843652 2.718545 2.735318 2.162842 39 H 8.231110 6.870133 5.065361 4.654247 3.406312 40 H 6.949334 6.155248 5.899433 4.635147 3.406689 41 H 4.468842 3.733019 4.043200 2.677205 2.147321 42 H 2.751395 4.143583 6.476992 6.201775 7.348568 43 H 3.087648 4.117414 6.093166 6.141805 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915070 13.234428 13.614935 12.740932 11.365929 33 H 11.059559 12.181592 12.161590 11.015703 9.766455 34 H 6.925285 8.205064 8.662681 7.960919 6.634061 35 H 8.108833 8.964837 8.854991 7.867103 6.880769 36 H 6.273112 7.337230 7.316505 6.226980 4.935288 37 H 2.908849 4.244462 5.283934 5.315335 4.317329 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615706 9.730543 9.748897 8.657782 7.388436 43 H 8.523856 9.739729 9.983863 9.070048 7.753015 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451875 4.168927 0.000000 34 H 10.058784 5.528096 6.131060 0.000000 35 H 9.979518 7.856291 7.020255 4.186050 0.000000 36 H 8.635680 6.862990 4.858775 3.969444 5.130706 37 H 6.626192 9.746398 9.768500 4.951879 7.500176 38 H 4.586269 11.770378 11.275342 6.808576 8.466382 39 H 2.674212 14.048096 13.162841 8.982059 9.872177 40 H 2.674194 13.215022 11.195976 8.583421 8.043741 41 H 4.599858 10.737633 8.880369 6.245675 6.217258 42 H 11.057520 5.194269 2.568166 4.799989 6.248258 43 H 11.346347 4.809673 3.514607 4.755878 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626495 2.240990 0.000000 39 H 8.338392 4.694443 2.459314 0.000000 40 H 6.546129 6.338411 4.959185 4.301993 0.000000 41 H 4.126976 4.792735 4.296607 4.958212 2.482294 42 H 2.485799 7.482427 8.850119 10.701344 8.920660 43 H 3.242061 6.968853 8.560485 10.613153 9.504442 41 42 43 41 H 0.000000 42 H 6.565468 0.000000 43 H 7.117878 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4044750215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000234 -0.000170 0.000114 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2280 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2766 83. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000162 -0.000001220 2 9 0.000000046 0.000001381 -0.000000143 3 9 0.000000455 0.000001244 0.000000971 4 8 0.000000086 0.000000833 -0.000000554 5 1 0.000000135 0.000001280 -0.000000923 6 7 0.000000294 0.000002500 0.000000217 7 7 0.000000134 0.000001636 -0.000000540 8 7 0.000000321 0.000001625 0.000000078 9 7 -0.000000167 -0.000000520 0.000000184 10 7 -0.000000577 -0.000003680 0.000000690 11 6 0.000000688 0.000002868 -0.000000532 12 6 0.000000230 0.000002048 -0.000000016 13 6 -0.000000019 0.000000881 0.000000220 14 6 0.000000265 0.000001050 -0.000000081 15 6 -0.000000368 0.000000955 0.000000055 16 6 0.000000309 0.000001001 -0.000000037 17 6 0.000000429 0.000001457 0.000000324 18 6 0.000000146 0.000001131 0.000000935 19 6 0.000000033 0.000001634 0.000001031 20 6 0.000000338 0.000000603 0.000000965 21 6 0.000000218 -0.000000075 -0.000000089 22 6 -0.000000184 -0.000000367 -0.000000249 23 6 -0.000000230 -0.000000889 -0.000000912 24 6 -0.000000122 -0.000000859 -0.000000508 25 6 -0.000000363 -0.000001599 -0.000000270 26 6 -0.000000272 -0.000002125 -0.000000657 27 6 -0.000000512 -0.000002515 -0.000000344 28 6 -0.000000421 -0.000002708 0.000000296 29 6 -0.000000301 -0.000002222 0.000000625 30 6 -0.000000279 -0.000001830 0.000000362 31 6 -0.000000335 -0.000003273 0.000000342 32 1 0.000000385 0.000002812 -0.000000591 33 1 0.000000377 0.000001745 0.000000813 34 1 0.000000111 0.000001063 -0.000000515 35 1 0.000000270 0.000001061 0.000000988 36 1 0.000000115 0.000000065 0.000000364 37 1 -0.000000283 -0.000001081 -0.000001406 38 1 -0.000000294 -0.000001888 -0.000001071 39 1 -0.000000466 -0.000002865 -0.000000672 40 1 -0.000000282 -0.000002414 0.000001089 41 1 -0.000000118 -0.000001413 0.000000686 42 1 0.000000200 0.000000848 0.000000415 43 1 0.000000067 0.000000762 -0.000000319 ------------------------------------------------------------------- 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 0.000000450 RMS 0.000000096 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 68 90 93 116 117 118 120 122 123 124 DE= -3.16D-10 DEPred=-2.24D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00135 0.00250 0.00327 0.00727 Eigenvalues --- 0.01110 0.01259 0.01503 0.01648 0.01777 Eigenvalues --- 0.01818 0.01921 0.01957 0.02022 0.02033 Eigenvalues --- 0.02085 0.02144 0.02147 0.02167 0.02187 Eigenvalues --- 0.02204 0.02212 0.02254 0.02315 0.02425 Eigenvalues --- 0.02505 0.02582 0.02683 0.02827 0.03005 Eigenvalues --- 0.03103 0.03789 0.04063 0.05212 0.05628 Eigenvalues --- 0.05887 0.06194 0.06705 0.06745 0.06957 Eigenvalues --- 0.07482 0.08420 0.09077 0.10089 0.12311 Eigenvalues --- 0.13067 0.13852 0.15210 0.15707 0.15807 Eigenvalues --- 0.15886 0.15987 0.16005 0.16093 0.16115 Eigenvalues --- 0.16399 0.17157 0.18057 0.19772 0.20688 Eigenvalues --- 0.21935 0.22534 0.22815 0.22881 0.23334 Eigenvalues --- 0.24016 0.24362 0.24764 0.24908 0.25059 Eigenvalues --- 0.25444 0.25990 0.27504 0.28094 0.28939 Eigenvalues --- 0.29670 0.30382 0.30871 0.32071 0.32643 Eigenvalues --- 0.33026 0.33934 0.34371 0.34504 0.34948 Eigenvalues --- 0.35121 0.35262 0.35340 0.35415 0.35450 Eigenvalues --- 0.35512 0.35630 0.35762 0.35914 0.36119 Eigenvalues --- 0.36233 0.37044 0.39528 0.40580 0.41509 Eigenvalues --- 0.42651 0.43589 0.45215 0.45889 0.46150 Eigenvalues --- 0.47325 0.47514 0.47981 0.49555 0.49868 Eigenvalues --- 0.50592 0.52054 0.52526 0.52800 0.53631 Eigenvalues --- 0.55335 0.56674 0.57427 0.60619 0.61759 Eigenvalues --- 0.65079 0.67965 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.15836711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53809 0.46191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008557 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 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 -0.00000 2.71734 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 1.55366 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 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0.00000 -0.00001 3.06653 D55 -2.48425 -0.00000 -0.00001 -0.00000 -0.00001 -2.48426 D56 0.52014 -0.00000 -0.00001 -0.00000 -0.00001 0.52014 D57 1.22943 -0.00000 -0.00001 -0.00000 -0.00002 1.22942 D58 -2.04936 -0.00000 -0.00001 -0.00000 -0.00001 -2.04937 D59 -0.20649 -0.00000 -0.00000 -0.00000 -0.00001 -0.20650 D60 -2.55851 -0.00000 -0.00001 0.00000 -0.00000 -2.55851 D61 2.32194 0.00000 0.00000 -0.00000 0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 0.00000 -0.00000 0.50801 D69 0.50609 -0.00000 -0.00000 0.00000 -0.00000 0.50609 D70 -2.43533 -0.00000 -0.00000 0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65604 0.00000 0.00000 -0.00000 0.00000 2.65605 D73 2.74673 0.00000 0.00000 0.00001 0.00001 2.74673 D74 -0.25210 0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11272 -0.00000 -0.00002 0.00002 -0.00000 -0.11272 D76 3.01563 -0.00000 -0.00002 0.00002 -0.00000 3.01563 D77 1.20685 0.00000 -0.00001 0.00001 -0.00000 1.20684 D78 -1.94799 0.00000 -0.00001 0.00001 -0.00000 -1.94799 D79 -2.73002 -0.00000 -0.00001 0.00001 -0.00000 -2.73002 D80 0.39833 -0.00000 -0.00001 0.00001 -0.00000 0.39833 D81 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D82 -3.13939 0.00000 -0.00001 0.00000 -0.00000 -3.13939 D83 -3.13249 0.00000 0.00002 0.00000 0.00002 -3.13247 D84 0.00316 0.00000 0.00001 0.00001 0.00001 0.00317 D85 -3.06018 0.00000 0.00014 0.00001 0.00015 -3.06003 D86 0.08274 0.00000 0.00014 0.00001 0.00015 0.08288 D87 0.08761 0.00000 0.00015 0.00000 0.00016 0.08777 D88 -3.05266 -0.00000 0.00015 0.00000 0.00015 -3.05251 D89 -3.13544 -0.00000 0.00001 -0.00000 0.00001 -3.13544 D90 0.01178 -0.00000 0.00002 -0.00000 0.00002 0.01180 D91 0.00483 0.00000 0.00001 -0.00000 0.00001 0.00484 D92 -3.13113 0.00000 0.00002 0.00000 0.00002 -3.13111 D93 3.13654 0.00000 -0.00001 0.00000 -0.00000 3.13654 D94 -0.00394 0.00000 -0.00001 0.00000 -0.00000 -0.00395 D95 -0.00376 -0.00000 -0.00001 0.00000 -0.00001 -0.00376 D96 3.13895 -0.00000 -0.00001 0.00000 -0.00001 3.13894 D97 -0.00246 -0.00000 -0.00000 -0.00000 -0.00001 -0.00247 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13358 -0.00000 -0.00001 -0.00000 -0.00002 3.13357 D100 -0.00531 -0.00000 -0.00001 -0.00000 -0.00001 -0.00532 D101 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13788 -0.00000 -0.00001 -0.00000 -0.00001 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D106 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.124966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646925 5.300937 7.296879 2 9 0 -1.111838 7.920911 3.842879 3 9 0 3.888556 9.620316 3.883641 4 8 0 3.115285 5.624537 4.903754 5 1 0 3.257216 5.387641 3.965616 6 7 0 5.256044 7.457435 0.950126 7 7 0 4.349309 6.053439 2.457856 8 7 0 4.951164 7.088684 3.082005 9 7 0 2.054266 7.542677 8.479328 10 7 0 -0.391018 9.413495 15.446509 11 6 0 4.555394 6.320515 1.180823 12 6 0 5.483287 7.914950 2.169707 13 6 0 4.939544 7.173724 4.534412 14 6 0 3.539837 6.927038 5.063273 15 6 0 2.419483 8.005375 4.927429 16 6 0 1.063621 7.509140 4.595363 17 6 0 0.117131 8.359839 4.155085 18 6 0 0.345526 9.791178 4.256639 19 6 0 1.633133 10.179876 4.202759 20 6 0 2.658703 9.344425 4.365317 21 6 0 3.075543 7.577837 6.296613 22 6 0 2.296280 6.917811 7.364832 23 6 0 1.009133 5.522555 8.872328 24 6 0 1.323798 6.765005 9.351213 25 6 0 0.953309 7.318348 10.667589 26 6 0 0.295906 6.536046 11.626656 27 6 0 -0.053067 7.070023 12.856722 28 6 0 0.257724 8.404734 13.144185 29 6 0 0.917484 9.195943 12.197639 30 6 0 1.260788 8.651239 10.969304 31 6 0 -0.101662 8.963459 14.419484 32 1 0 4.187260 5.673318 0.398023 33 1 0 6.011109 8.818746 2.437583 34 1 0 0.834579 6.458336 4.722744 35 1 0 -0.485978 10.427103 4.555337 36 1 0 3.702746 8.371886 6.689570 37 1 0 0.445184 4.733815 9.348258 38 1 0 0.056634 5.498987 11.418443 39 1 0 -0.561333 6.461150 13.595734 40 1 0 1.155890 10.228449 12.427078 41 1 0 1.771221 9.254584 10.228274 42 1 0 5.326031 8.148684 4.820261 43 1 0 5.584852 6.391812 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826278 4.926192 4.195810 0.000000 5 H 3.701063 5.051847 4.280286 0.977940 0.000000 6 N 7.612982 7.009476 3.892761 4.855258 4.168038 7 N 5.593325 5.935476 3.868820 2.772938 1.977194 8 N 5.646167 6.166971 2.860230 2.972028 2.558081 9 N 2.567004 5.627071 5.366706 4.194014 5.144401 10 N 9.353224 11.721417 12.331157 11.738826 12.701496 11 C 6.848713 6.462610 4.317242 4.051976 3.211011 12 C 6.916548 6.804059 2.896379 4.281172 3.816802 13 C 4.688271 6.136426 2.741148 2.421634 2.518700 14 C 3.349077 4.910726 2.960892 1.379203 1.911667 15 C 3.677652 3.695080 2.419855 2.480542 2.911943 16 C 3.537597 2.338464 3.597758 2.802884 3.115958 17 C 4.644138 1.341826 3.985740 4.126901 4.327816 18 C 5.576644 2.406866 3.566704 5.044920 5.287132 19 C 5.777354 3.573136 2.345608 4.841414 5.065511 20 C 5.095836 4.064027 1.349320 3.786284 4.021706 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002563 4.685889 2.898315 3.849609 23 C 1.714040 5.962046 7.068926 4.493981 5.398880 24 C 2.543264 6.132715 6.680204 4.928488 5.885567 25 C 3.989077 7.155738 7.741878 6.384743 7.345207 26 C 4.700821 8.030366 9.076019 7.346915 8.293355 27 C 6.077128 9.115611 10.127021 8.682026 9.635359 28 C 6.764201 9.414036 10.020890 9.154226 10.116617 29 C 6.302428 8.691713 8.839112 8.413444 9.367162 30 C 4.986014 7.546434 7.619114 7.027873 7.980505 31 C 8.197751 10.675764 11.285268 10.585191 11.547809 32 H 7.361127 6.708140 5.274234 4.631751 3.697879 33 H 7.418480 7.315554 2.690508 4.966967 4.657392 34 H 2.936946 2.588789 4.475375 2.435079 2.754778 35 H 6.192165 2.679607 4.498736 6.012914 6.305192 36 H 3.745124 5.611350 3.076741 3.328990 4.064990 37 H 2.444170 6.549130 8.099181 5.260841 6.108015 38 H 4.422164 8.038670 9.404372 7.198075 8.111766 39 H 6.774812 9.876849 11.140313 9.474596 10.415033 40 H 7.130248 9.173647 8.990417 9.035245 9.972229 41 H 4.923398 7.131899 6.698599 6.582877 7.508816 42 H 5.270590 6.515621 2.260374 3.356440 3.554402 43 H 4.715357 6.956700 3.797952 2.586323 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182147 6.613862 6.142412 0.000000 10 N 15.679942 14.229047 13.668380 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190834 14.595430 13 C 3.609401 2.432180 1.454942 4.901358 12.349304 14 C 4.488281 2.864720 2.437909 3.775627 11.377419 15 C 4.915816 3.692299 3.264249 3.600480 10.978741 16 C 5.555793 4.181357 4.192854 4.008451 11.112601 17 C 6.123277 5.109931 5.112261 4.808255 11.351857 18 C 6.363377 5.765118 5.467645 5.080025 11.220443 19 C 5.578242 5.239254 4.671283 5.041945 11.450172 20 C 4.687263 4.162588 3.462749 4.531746 11.493406 21 C 5.775292 4.322305 3.753788 2.410081 9.955264 22 C 7.085185 5.388921 5.041846 1.300434 8.874881 23 C 9.194634 7.251487 7.177758 2.308169 7.766575 24 C 9.301628 7.561641 7.250209 1.377876 6.863506 25 C 10.628357 8.973992 8.577685 2.459862 5.388406 26 C 11.808481 10.036428 9.746174 3.743102 4.831444 27 C 13.042383 11.338022 10.981246 4.881171 3.508998 28 C 13.212708 11.681921 11.180690 5.072632 2.595989 29 C 12.179986 10.794263 10.188518 4.225092 3.509225 30 C 10.852243 9.419781 8.847031 2.838750 4.832686 31 C 14.573837 13.090451 12.553257 6.477044 1.158032 32 H 2.151788 2.100872 3.128988 8.564558 16.168069 33 H 2.153095 3.226285 2.128820 7.334006 14.511137 34 H 5.897474 4.200832 4.476119 4.095772 11.190808 35 H 7.401843 6.848968 6.548149 5.492764 10.938649 36 H 6.015826 4.868330 4.027366 2.570663 9.722543 37 H 10.054407 8.028776 8.069399 3.351700 7.732225 38 H 11.851373 9.951211 9.796926 4.099464 5.634632 39 H 13.955137 12.179202 11.887806 5.847108 3.488655 40 H 12.498409 11.270050 10.563741 4.858517 3.489131 41 H 10.072624 8.790521 8.116177 2.463647 5.650708 42 H 3.932006 3.305298 2.070183 4.945752 12.132664 43 H 4.146389 2.796539 2.086435 5.127376 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622940 1.516485 0.000000 15 C 4.630110 4.123118 2.682687 1.560915 0.000000 16 C 5.026369 5.057859 3.890886 2.586393 1.481512 17 C 5.718676 5.738927 4.980604 3.820032 2.454177 18 C 6.263316 5.854238 5.294641 4.365499 2.817863 19 C 5.706695 4.907839 4.480993 3.867423 2.423211 20 C 4.783562 3.852580 3.153216 2.665952 1.471819 21 C 5.471939 4.789804 2.596758 1.469774 1.577297 22 C 6.610773 6.175810 3.881186 2.616045 2.671874 23 C 8.507171 8.406351 6.082105 4.783925 4.869878 24 C 8.797503 8.378411 6.036741 4.829443 4.723231 25 C 10.196539 9.648349 7.316204 6.184789 5.964153 26 C 11.282957 10.874015 8.501172 7.331709 7.179705 27 C 12.574827 12.065546 9.705552 8.582962 8.358353 28 C 12.881613 12.164932 9.877398 8.846298 8.505749 29 C 11.952937 11.092652 8.887709 7.932455 7.518604 30 C 10.587779 9.787979 7.558051 6.561108 6.185788 31 C 14.280597 13.503632 11.239731 10.244325 9.867787 32 H 1.080353 3.137429 4.463952 4.873964 5.392498 33 H 3.152730 1.080371 2.872463 4.071854 4.445298 34 H 5.138936 5.500020 4.171089 2.766598 2.224218 35 H 7.325765 6.901759 6.326231 5.358698 3.800648 36 H 5.939816 4.879373 2.758616 2.181505 2.210483 37 H 9.280002 9.329186 7.023214 5.722604 5.843346 38 H 11.212609 10.992023 8.604500 7.386489 7.348354 39 H 13.428726 13.007885 10.624263 9.478372 9.295666 40 H 12.381713 11.370678 9.270467 8.414758 7.923602 41 H 9.910436 8.972990 6.840198 5.934872 5.484499 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166302 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650375 22 C 3.088540 4.138914 4.660745 4.591246 3.875164 23 C 4.716134 5.576579 6.321875 6.624567 6.135220 24 C 4.820741 5.567701 6.005783 6.185759 5.770143 25 C 6.076224 6.648053 6.898157 7.102431 6.836081 26 C 7.139705 7.693020 8.057016 8.377346 8.136145 27 C 8.348045 8.798356 9.029119 9.349092 9.199487 28 C 8.633303 8.990311 8.995466 9.219109 9.149658 29 C 7.788534 8.125411 7.983791 8.086926 8.024909 30 C 6.478456 6.915667 6.870011 6.947050 6.785818 31 C 9.999314 10.284460 10.206298 10.434110 10.433170 32 H 5.544819 6.156205 6.826756 6.427180 5.617199 33 H 5.554162 6.156247 6.029379 4.912758 3.902707 34 H 1.082994 2.110138 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382291 3.706259 2.727272 37 H 5.538493 6.342296 7.177147 7.585972 7.140525 38 H 7.183952 7.806696 8.354508 8.744265 8.444214 39 H 9.205729 9.653558 9.956414 10.337920 10.192277 40 H 8.290894 8.543804 8.222164 8.238298 8.248148 41 H 5.939441 6.357688 6.162870 6.097709 5.930427 42 H 4.315986 5.255443 5.274551 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100908 4.723388 3.020294 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450712 6.306154 5.207718 4.267535 2.792418 29 C 6.488266 5.517879 4.955792 3.765195 2.422333 30 C 5.126361 4.131494 3.774825 2.485975 1.400776 31 C 8.831513 7.726767 6.621527 5.705480 4.230374 32 H 6.297338 7.325366 9.051910 9.463129 10.891674 33 H 5.004948 6.456879 8.791506 8.601571 9.775763 34 H 2.958423 3.054229 4.257370 4.664344 6.007903 35 H 4.882088 5.286715 6.702713 6.299737 7.006820 36 H 1.085501 2.132712 4.487613 3.914819 4.949140 37 H 4.931511 3.482869 1.080120 2.213076 2.945953 38 H 6.298300 4.843639 2.718549 2.735314 2.162841 39 H 8.231102 6.870126 5.065361 4.654246 3.406312 40 H 6.949347 6.155254 5.899425 4.635147 3.406688 41 H 4.468859 3.733028 4.043193 2.677206 2.147322 42 H 2.751395 4.143583 6.476991 6.201772 7.348565 43 H 3.087649 4.117416 6.093168 6.141805 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915080 13.234437 13.614937 12.740928 11.365925 33 H 11.059536 12.181573 12.161586 11.015715 9.766467 34 H 6.925331 8.205100 8.662672 7.960868 6.634003 35 H 8.108959 8.964953 8.855019 7.867034 6.880687 36 H 6.273093 7.337216 7.316510 6.227004 4.935315 37 H 2.908852 4.244459 5.283924 5.315320 4.317316 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083371 42 H 8.615671 9.730514 9.748898 8.657814 7.388471 43 H 8.523806 9.739689 9.983868 9.070098 7.753070 31 32 33 34 35 31 C 0.000000 32 H 15.027350 0.000000 33 H 13.451872 4.168926 0.000000 34 H 10.058775 5.528104 6.131065 0.000000 35 H 9.979546 7.856264 7.020244 4.186049 0.000000 36 H 8.635685 6.862986 4.858767 3.969441 5.130719 37 H 6.626180 9.746410 9.768501 4.951866 7.500179 38 H 4.586270 11.770392 11.275301 6.808666 8.466581 39 H 2.674212 14.048110 13.162811 8.982123 9.872347 40 H 2.674194 13.215014 11.196001 8.583342 8.043600 41 H 4.599857 10.737623 8.880398 6.245571 6.217070 42 H 11.057522 5.194268 2.568165 4.799993 6.248266 43 H 11.346353 4.809672 3.514609 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626457 2.241010 0.000000 39 H 8.338369 4.694445 2.459317 0.000000 40 H 6.546168 6.338394 4.959185 4.301994 0.000000 41 H 4.127030 4.792720 4.296606 4.958213 2.482295 42 H 2.485797 7.482430 8.850054 10.701297 8.920716 43 H 3.242063 6.968860 8.560388 10.613085 9.504525 41 42 43 41 H 0.000000 42 H 6.565538 0.000000 43 H 7.117981 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047219433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000107 0.000081 -0.000054 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2725 80. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000085 -0.000001045 2 9 0.000000279 0.000001489 -0.000000046 3 9 0.000000317 0.000001401 0.000000974 4 8 0.000000116 0.000001004 -0.000000913 5 1 0.000000136 0.000001218 -0.000000903 6 7 0.000000279 0.000002557 0.000000322 7 7 0.000000283 0.000001847 -0.000000571 8 7 0.000000152 0.000001728 0.000000157 9 7 -0.000000084 -0.000000698 -0.000000091 10 7 -0.000000514 -0.000003722 0.000000578 11 6 0.000000331 0.000002382 -0.000000466 12 6 0.000000512 0.000001920 0.000000287 13 6 0.000000139 0.000001020 -0.000000049 14 6 0.000000030 0.000000463 -0.000000169 15 6 0.000000183 0.000001004 0.000000197 16 6 0.000000049 0.000001053 -0.000000158 17 6 0.000000228 0.000001211 0.000000218 18 6 0.000000349 0.000001171 0.000000844 19 6 0.000000203 0.000001383 0.000001164 20 6 0.000000109 0.000000916 0.000000750 21 6 0.000000066 0.000000347 0.000000033 22 6 0.000000019 -0.000000277 -0.000000213 23 6 -0.000000127 -0.000000889 -0.000000985 24 6 -0.000000252 -0.000001006 -0.000000444 25 6 -0.000000280 -0.000001610 -0.000000189 26 6 -0.000000337 -0.000002014 -0.000000596 27 6 -0.000000395 -0.000002438 -0.000000392 28 6 -0.000000400 -0.000002707 0.000000248 29 6 -0.000000335 -0.000002364 0.000000661 30 6 -0.000000236 -0.000001804 0.000000421 31 6 -0.000000456 -0.000003221 0.000000508 32 1 0.000000362 0.000002803 -0.000000735 33 1 0.000000312 0.000001899 0.000000828 34 1 0.000000101 0.000000984 -0.000000591 35 1 0.000000233 0.000001107 0.000001040 36 1 0.000000006 0.000000083 0.000000509 37 1 -0.000000269 -0.000001053 -0.000001369 38 1 -0.000000381 -0.000001922 -0.000001089 39 1 -0.000000515 -0.000002844 -0.000000679 40 1 -0.000000277 -0.000002424 0.000001114 41 1 -0.000000129 -0.000001449 0.000000663 42 1 0.000000153 0.000000831 0.000000466 43 1 0.000000138 0.000000710 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000048 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 68 90 93 116 117 118 120 122 123 125 DE= -2.27D-12 DEPred=-2.12D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 3.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.00140 0.00206 0.00309 0.00767 Eigenvalues --- 0.01080 0.01215 0.01496 0.01647 0.01728 Eigenvalues --- 0.01808 0.01862 0.01968 0.02016 0.02030 Eigenvalues --- 0.02088 0.02137 0.02151 0.02171 0.02188 Eigenvalues --- 0.02205 0.02216 0.02260 0.02325 0.02391 Eigenvalues --- 0.02492 0.02564 0.02631 0.02766 0.02920 Eigenvalues --- 0.03211 0.03632 0.04107 0.05187 0.05667 Eigenvalues --- 0.05856 0.06092 0.06702 0.06777 0.07069 Eigenvalues --- 0.07464 0.08313 0.09091 0.09841 0.12294 Eigenvalues --- 0.13055 0.13738 0.15159 0.15705 0.15802 Eigenvalues --- 0.15891 0.15973 0.16004 0.16027 0.16111 Eigenvalues --- 0.16364 0.17092 0.18030 0.19754 0.20538 Eigenvalues --- 0.21934 0.22623 0.22806 0.22940 0.23358 Eigenvalues --- 0.24040 0.24365 0.24692 0.24841 0.25088 Eigenvalues --- 0.25320 0.25890 0.27165 0.27857 0.28801 Eigenvalues --- 0.29862 0.30302 0.31090 0.32069 0.32600 Eigenvalues --- 0.33160 0.33897 0.34315 0.34574 0.34962 Eigenvalues --- 0.35152 0.35239 0.35390 0.35423 0.35449 Eigenvalues --- 0.35614 0.35624 0.35755 0.35950 0.36158 Eigenvalues --- 0.36386 0.37478 0.39360 0.40570 0.42318 Eigenvalues --- 0.42666 0.43447 0.45084 0.45899 0.46126 Eigenvalues --- 0.47021 0.47444 0.48095 0.48924 0.49749 Eigenvalues --- 0.50562 0.51977 0.52356 0.52453 0.53341 Eigenvalues --- 0.55166 0.55958 0.56628 0.60656 0.61485 Eigenvalues --- 0.64891 0.68210 1.29978 Eigenvalue 1 is 8.90D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49548 0.49352 0.46917 0.46721 -0.08657 D75 D78 D77 D80 D79 1 -0.08197 -0.07620 -0.07160 -0.07104 -0.06644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.34938240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29527 0.70473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 -0.00000 1.97949 A22 2.00579 0.00000 0.00000 -0.00000 0.00000 2.00579 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 -0.00000 0.00000 -0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 0.00000 -0.00000 2.10852 A26 2.03196 -0.00000 0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07652 0.00000 -0.00000 0.00000 -0.00000 2.07652 A30 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A32 2.08540 0.00000 -0.00000 0.00000 -0.00000 2.08540 A33 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00000 0.00000 2.01753 A38 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 -0.00000 0.00000 -0.00001 -0.00000 2.15339 A41 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 0.00000 -0.00000 0.00000 0.00000 2.08499 A44 2.18385 -0.00000 -0.00000 0.00000 0.00000 2.18385 A45 2.03214 0.00000 0.00000 -0.00000 0.00000 2.03214 A46 2.12844 -0.00000 0.00000 -0.00000 -0.00000 2.12844 A47 1.93509 0.00000 0.00000 -0.00000 -0.00000 1.93509 A48 1.94949 -0.00000 -0.00000 0.00000 0.00000 1.94949 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 0.00000 1.93215 A53 2.10002 0.00000 -0.00000 -0.00000 -0.00000 2.10002 A54 2.25102 0.00000 0.00000 0.00000 0.00000 2.25102 A55 1.99650 -0.00000 -0.00000 0.00000 -0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 -0.00000 -0.00000 2.07839 A57 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 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0.00000 -3.13699 D19 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D20 -0.82763 -0.00000 0.00000 -0.00001 -0.00001 -0.82764 D21 -2.98091 0.00000 0.00000 -0.00001 -0.00001 -2.98091 D22 1.22531 -0.00000 0.00000 -0.00001 -0.00001 1.22530 D23 2.30586 -0.00000 0.00000 -0.00001 -0.00001 2.30586 D24 0.15259 0.00000 0.00000 -0.00001 -0.00001 0.15258 D25 -1.92438 -0.00000 0.00000 -0.00001 -0.00001 -1.92439 D26 -0.00557 -0.00000 -0.00000 0.00000 -0.00000 -0.00557 D27 -3.13536 -0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D28 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 D29 -3.13783 0.00000 -0.00000 -0.00000 -0.00000 -3.13784 D30 1.20781 -0.00000 -0.00000 0.00001 0.00000 1.20781 D31 -1.29198 -0.00000 -0.00000 0.00001 0.00000 -1.29198 D32 -2.59606 0.00000 -0.00000 0.00001 0.00000 -2.59606 D33 -2.96638 -0.00000 -0.00001 0.00001 0.00000 -2.96638 D34 0.81701 -0.00000 -0.00001 0.00001 0.00000 0.81702 D35 -0.48707 0.00000 -0.00000 0.00001 0.00000 -0.48706 D36 -0.86411 -0.00000 -0.00000 0.00001 0.00000 -0.86411 D37 2.91928 0.00000 -0.00000 0.00001 0.00000 2.91929 D38 1.61520 0.00000 -0.00000 0.00001 0.00000 1.61521 D39 -0.03993 0.00000 0.00000 -0.00000 0.00000 -0.03993 D40 -2.56012 0.00000 0.00000 0.00000 0.00000 -2.56012 D41 2.45096 0.00000 0.00000 -0.00000 -0.00000 2.45096 D42 -0.06924 0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07406 0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66947 0.00000 -0.00000 0.00000 0.00000 2.66947 D45 -2.39735 0.00000 0.00000 -0.00000 -0.00000 -2.39735 D46 0.19806 0.00000 -0.00000 0.00000 -0.00000 0.19806 D47 -2.87008 -0.00000 -0.00001 0.00001 0.00001 -2.87007 D48 0.28659 -0.00000 -0.00001 0.00001 0.00000 0.28660 D49 -0.28107 0.00000 -0.00000 0.00001 0.00001 -0.28106 D50 2.87561 0.00000 -0.00001 0.00001 0.00000 2.87561 D51 2.29942 0.00000 -0.00001 0.00001 0.00001 2.29943 D52 -0.82709 0.00000 -0.00001 0.00001 0.00001 -0.82709 D53 0.06213 -0.00000 0.00001 -0.00002 -0.00001 0.06213 D54 3.06653 -0.00000 0.00001 -0.00001 -0.00001 3.06652 D55 -2.48426 -0.00000 0.00001 -0.00002 -0.00001 -2.48427 D56 0.52014 0.00000 0.00001 -0.00001 -0.00001 0.52013 D57 1.22942 -0.00000 0.00001 -0.00002 -0.00001 1.22941 D58 -2.04937 0.00000 0.00001 -0.00002 -0.00001 -2.04938 D59 -0.20650 -0.00000 0.00000 -0.00001 -0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 0.00000 -0.00001 -0.00000 0.50800 D69 0.50609 0.00000 0.00000 -0.00000 -0.00000 0.50609 D70 -2.43534 -0.00000 0.00000 -0.00001 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 0.00000 2.65605 D73 2.74673 0.00000 -0.00001 0.00001 0.00001 2.74674 D74 -0.25209 -0.00000 -0.00000 0.00001 0.00000 -0.25209 D75 -0.11272 -0.00000 0.00000 0.00000 0.00001 -0.11271 D76 3.01563 -0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 -0.00000 0.00000 0.00001 0.00001 1.20685 D78 -1.94799 -0.00000 0.00000 0.00001 0.00001 -1.94798 D79 -2.73002 -0.00000 0.00000 0.00000 0.00000 -2.73002 D80 0.39833 -0.00000 0.00000 0.00000 0.00001 0.39834 D81 0.00815 0.00000 -0.00000 0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 0.00000 0.00001 -3.13939 D83 -3.13247 -0.00000 -0.00001 0.00000 -0.00001 -3.13248 D84 0.00317 0.00000 -0.00001 0.00000 -0.00001 0.00317 D85 -3.06003 -0.00000 -0.00011 0.00000 -0.00010 -3.06013 D86 0.08288 -0.00000 -0.00010 -0.00000 -0.00011 0.08278 D87 0.08777 -0.00000 -0.00011 -0.00000 -0.00011 0.08766 D88 -3.05251 -0.00000 -0.00011 -0.00001 -0.00011 -3.05262 D89 -3.13544 0.00000 -0.00000 -0.00000 -0.00001 -3.13545 D90 0.01180 -0.00000 -0.00001 -0.00000 -0.00002 0.01178 D91 0.00484 0.00000 -0.00001 0.00000 -0.00001 0.00484 D92 -3.13111 -0.00000 -0.00001 0.00000 -0.00001 -3.13112 D93 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D94 -0.00395 -0.00000 0.00000 0.00000 0.00001 -0.00394 D95 -0.00376 0.00000 0.00000 0.00000 0.00001 -0.00376 D96 3.13894 -0.00000 0.00001 -0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00001 -0.00000 0.00001 3.13358 D100 -0.00532 0.00000 0.00001 -0.00000 0.00001 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D103 3.13787 0.00000 0.00001 -0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.654139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646959 5.300926 7.296892 2 9 0 -1.111843 7.920851 3.842877 3 9 0 3.888529 9.620326 3.883644 4 8 0 3.115309 5.624537 4.903760 5 1 0 3.257243 5.387639 3.965624 6 7 0 5.256028 7.457459 0.950124 7 7 0 4.349326 6.053447 2.457860 8 7 0 4.951163 7.088705 3.082005 9 7 0 2.054263 7.542680 8.479326 10 7 0 -0.390998 9.413503 15.446511 11 6 0 4.555400 6.320525 1.180827 12 6 0 5.483268 7.914979 2.169703 13 6 0 4.939546 7.173746 4.534412 14 6 0 3.539844 6.927044 5.063276 15 6 0 2.419476 8.005367 4.927429 16 6 0 1.063620 7.509113 4.595367 17 6 0 0.117120 8.359797 4.155082 18 6 0 0.345496 9.791138 4.256625 19 6 0 1.633097 10.179857 4.202746 20 6 0 2.658678 9.344418 4.365312 21 6 0 3.075544 7.577842 6.296613 22 6 0 2.296290 6.917810 7.364836 23 6 0 1.009160 5.522545 8.872338 24 6 0 1.323803 6.765003 9.351215 25 6 0 0.953307 7.318351 10.667588 26 6 0 0.295803 6.536084 11.626614 27 6 0 -0.053164 7.070063 12.856680 28 6 0 0.257731 8.404741 13.144185 29 6 0 0.917588 9.195916 12.197677 30 6 0 1.260886 8.651210 10.969342 31 6 0 -0.101648 8.963467 14.419485 32 1 0 4.187275 5.673321 0.398028 33 1 0 6.011073 8.818786 2.437577 34 1 0 0.834591 6.458307 4.722757 35 1 0 -0.486018 10.427054 4.555314 36 1 0 3.702738 8.371900 6.689567 37 1 0 0.445230 4.733794 9.348273 38 1 0 0.056442 5.499052 11.418368 39 1 0 -0.561509 6.461218 13.595662 40 1 0 1.156073 10.228396 12.427148 41 1 0 1.771395 9.254529 10.228342 42 1 0 5.326023 8.148711 4.820259 43 1 0 5.584864 6.391842 4.943728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944082 5.281439 0.000000 4 O 2.826279 4.926189 4.195811 0.000000 5 H 3.701064 5.051846 4.280290 0.977940 0.000000 6 N 7.612980 7.009460 3.892760 4.855257 4.168037 7 N 5.593326 5.935472 3.868826 2.772939 1.977194 8 N 5.646166 6.166964 2.860230 2.972027 2.558081 9 N 2.567004 5.627068 5.366697 4.194015 5.144402 10 N 9.353227 11.721431 12.331141 11.738826 12.701497 11 C 6.848713 6.462600 4.317247 4.051975 3.211010 12 C 6.916545 6.804046 2.896375 4.281171 3.816801 13 C 4.688270 6.136424 2.741147 2.421633 2.518699 14 C 3.349076 4.910725 2.960892 1.379202 1.911667 15 C 3.677654 3.695079 2.419855 2.480543 2.911945 16 C 3.537599 2.338463 3.597760 2.802884 3.115961 17 C 4.644143 1.341826 3.985742 4.126899 4.327816 18 C 5.576651 2.406865 3.566704 5.044919 5.287132 19 C 5.777361 3.573138 2.345608 4.841416 5.065514 20 C 5.095837 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865458 3.264216 2.399379 3.203672 22 C 1.743720 5.002564 4.685884 2.898316 3.849610 23 C 1.714040 5.962046 7.068921 4.493982 5.398881 24 C 2.543265 6.132710 6.680196 4.928490 5.885568 25 C 3.989078 7.155734 7.741867 6.384744 7.345209 26 C 4.700823 8.030293 9.076002 7.346924 8.293360 27 C 6.077130 9.115552 10.127002 8.682033 9.635364 28 C 6.764204 9.414043 10.020876 9.154227 10.116618 29 C 6.302430 8.691782 8.839105 8.413438 9.367159 30 C 4.986015 7.546507 7.619108 7.027867 7.980502 31 C 8.197754 10.675776 11.285253 10.585192 11.547810 32 H 7.361127 6.708131 5.274240 4.631750 3.697879 33 H 7.418475 7.315538 2.690496 4.966965 4.657390 34 H 2.936944 2.588789 4.475378 2.435078 2.754782 35 H 6.192175 2.679605 4.498736 6.012914 6.305192 36 H 3.745123 5.611352 3.076734 3.328991 4.064990 37 H 2.444168 6.549136 8.099177 5.260840 6.108015 38 H 4.422167 8.038536 9.404353 7.198092 8.111777 39 H 6.774814 9.876750 11.140292 9.474607 10.415040 40 H 7.130249 9.173762 8.990413 9.035235 9.972223 41 H 4.923399 7.132034 6.698601 6.582865 7.508809 42 H 5.270588 6.515621 2.260373 3.356439 3.554402 43 H 4.715355 6.956697 3.797952 2.586321 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613862 6.142410 0.000000 10 N 15.679931 14.229044 13.668372 7.617148 0.000000 11 C 1.355256 1.320838 2.088350 7.811366 15.412434 12 C 1.322247 2.198672 1.340954 7.190829 14.595417 13 C 3.609400 2.432179 1.454941 4.901359 12.349297 14 C 4.488279 2.864720 2.437908 3.775627 11.377415 15 C 4.915810 3.692300 3.264246 3.600477 10.978738 16 C 5.555785 4.181358 4.192851 4.008446 11.112603 17 C 6.123262 5.109929 5.112254 4.808253 11.351866 18 C 6.363359 5.765114 5.467637 5.080025 11.220454 19 C 5.578228 5.239254 4.671278 5.041946 11.450175 20 C 4.687255 4.162590 3.462746 4.531742 11.493401 21 C 5.775287 4.322305 3.753786 2.410080 9.955260 22 C 7.085181 5.388922 5.041845 1.300434 8.874879 23 C 9.194631 7.251488 7.177758 2.308169 7.766579 24 C 9.301624 7.561643 7.250209 1.377876 6.863507 25 C 10.628351 8.973993 8.577684 2.459861 5.388407 26 C 11.808480 10.036435 9.746185 3.743106 4.831444 27 C 13.042380 11.338028 10.981253 4.881173 3.508998 28 C 13.212699 11.681920 11.180685 5.072630 2.595989 29 C 12.179973 10.794256 10.188501 4.225086 3.509226 30 C 10.852231 9.419774 8.847014 2.838744 4.832686 31 C 14.573827 13.090449 12.553250 6.477042 1.158032 32 H 2.151788 2.100872 3.128988 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.333998 14.511120 34 H 5.897471 4.200836 4.476119 4.095763 11.190807 35 H 7.401823 6.848964 6.548142 5.492769 10.938669 36 H 6.015822 4.868330 4.027364 2.570664 9.722535 37 H 10.054403 8.028775 8.069397 3.351700 7.732235 38 H 11.851379 9.951226 9.796951 4.099472 5.634631 39 H 13.955137 12.179211 11.887821 5.847112 3.488654 40 H 12.498392 11.270038 10.563715 4.858509 3.489131 41 H 10.072609 8.790508 8.116147 2.463635 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132653 43 H 4.146389 2.796534 2.086434 5.127380 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622938 1.516484 0.000000 15 C 4.630108 4.123111 2.682687 1.560917 0.000000 16 C 5.026366 5.057851 3.890885 2.586393 1.481512 17 C 5.718667 5.738914 4.980602 3.820031 2.454176 18 C 6.263305 5.854222 5.294639 4.365499 2.817863 19 C 5.706688 4.907825 4.480994 3.867427 2.423213 20 C 4.783559 3.852572 3.153216 2.665953 1.471819 21 C 5.471937 4.789800 2.596758 1.469773 1.577298 22 C 6.610771 6.175806 3.881186 2.616044 2.671873 23 C 8.507170 8.406348 6.082105 4.783924 4.869877 24 C 8.797501 8.378407 6.036743 4.829443 4.723228 25 C 10.196537 9.648344 7.316205 6.184788 5.964148 26 C 11.282957 10.874020 8.501194 7.331716 7.179684 27 C 12.574825 12.065548 9.705568 8.582966 8.358335 28 C 12.881609 12.164922 9.877394 8.846295 8.505745 29 C 11.952931 11.092633 8.887686 7.932445 7.518616 30 C 10.587774 9.787961 7.558027 6.561098 6.185803 31 C 14.280593 13.503621 11.239725 10.244322 9.867783 32 H 1.080353 3.137429 4.463951 4.873964 5.392497 33 H 3.152730 1.080371 2.872463 4.071850 4.445288 34 H 5.138937 5.500016 4.171089 2.766597 2.224218 35 H 7.325753 6.901742 6.326231 5.358700 3.800649 36 H 5.939814 4.879368 2.758616 2.181505 2.210483 37 H 9.280000 9.329182 7.023212 5.722602 5.843346 38 H 11.212613 10.992040 8.604543 7.386504 7.348321 39 H 13.428726 13.007893 10.624291 9.478380 9.295640 40 H 12.381705 11.370650 9.270428 8.414743 7.923624 41 H 9.910428 8.972962 6.840152 5.934855 5.484532 42 H 4.145068 2.665483 1.087028 2.177605 2.912053 43 H 3.901834 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332742 0.000000 21 C 2.635678 3.734954 4.063668 3.638051 2.650376 22 C 3.088538 4.138916 4.660750 4.591251 3.875163 23 C 4.716131 5.576579 6.321878 6.624571 6.135218 24 C 4.820735 5.567697 6.005783 6.185759 5.770138 25 C 6.076218 6.648049 6.898156 7.102430 6.836074 26 C 7.139661 7.692962 8.056959 8.377306 8.136118 27 C 8.348010 8.798309 9.029072 9.349058 9.199462 28 C 8.633301 8.990315 8.995472 9.219110 9.149652 29 C 7.788565 8.125466 7.983852 8.086966 8.024923 30 C 6.478492 6.915726 6.870076 6.947095 6.785836 31 C 9.999315 10.284467 10.206308 10.434113 10.433164 32 H 5.544817 6.156197 6.826745 6.427174 5.617197 33 H 5.554151 6.156231 6.029359 4.912740 3.902693 34 H 1.082994 2.110138 3.400626 3.841609 3.432884 35 H 3.304144 2.190323 1.088587 2.162420 3.331263 36 H 3.477789 4.390947 4.382296 3.706265 2.727272 37 H 5.538494 6.342301 7.177155 7.585979 7.140525 38 H 7.183877 7.806591 8.354407 8.744196 8.444173 39 H 9.205674 9.653481 9.956337 10.337864 10.192242 40 H 8.290949 8.543897 8.222267 8.238367 8.248177 41 H 5.939514 6.357803 6.162998 6.097800 5.930469 42 H 4.315987 5.255444 5.274552 4.259645 2.958281 43 H 4.670256 5.864387 6.283177 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404354 3.778543 2.422139 28 C 7.450709 6.306153 5.207723 4.267536 2.792419 29 C 6.488258 5.517875 4.955797 3.765195 2.422334 30 C 5.126353 4.131489 3.774830 2.485975 1.400777 31 C 8.831509 7.726765 6.621532 5.705481 4.230375 32 H 6.297336 7.325365 9.051909 9.463128 10.891672 33 H 5.004941 6.456873 8.791501 8.601565 9.775755 34 H 2.958420 3.054224 4.257364 4.664334 6.007893 35 H 4.882096 5.286723 6.702720 6.299740 7.006824 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298311 4.843647 2.718546 2.735317 2.162842 39 H 8.231107 6.870130 5.065363 4.654247 3.406312 40 H 6.949335 6.155248 5.899432 4.635147 3.406689 41 H 4.468845 3.733020 4.043198 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201772 7.348564 43 H 3.087650 4.117417 6.093170 6.141811 7.421072 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915077 13.234433 13.614935 12.740928 11.365925 33 H 11.059541 12.181573 12.161572 11.015688 9.766442 34 H 6.925286 8.205063 8.662668 7.960894 6.634032 35 H 8.108895 8.964900 8.855033 7.867117 6.880774 36 H 6.273106 7.337225 7.316504 6.226985 4.935294 37 H 2.908851 4.244463 5.283933 5.315332 4.317326 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615692 9.730530 9.748891 8.657785 7.388442 43 H 8.523846 9.739721 9.983867 9.070065 7.753036 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451856 4.168926 0.000000 34 H 10.058773 5.528107 6.131058 0.000000 35 H 9.979564 7.856251 7.020224 4.186048 0.000000 36 H 8.635678 6.862985 4.858759 3.969439 5.130728 37 H 6.626190 9.746409 9.768495 4.951863 7.500192 38 H 4.586269 11.770388 11.275321 6.808590 8.466461 39 H 2.674212 14.048105 13.162820 8.982068 9.872256 40 H 2.674195 13.215014 11.195962 8.583389 8.043736 41 H 4.599858 10.737624 8.880358 6.245632 6.217232 42 H 11.057513 5.194269 2.568165 4.799993 6.248270 43 H 11.346350 4.809668 3.514613 4.755874 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626484 2.240997 0.000000 39 H 8.338384 4.694446 2.459316 0.000000 40 H 6.546137 6.338408 4.959185 4.301993 0.000000 41 H 4.126990 4.792731 4.296607 4.958212 2.482295 42 H 2.485796 7.482427 8.850097 10.701325 8.920669 43 H 3.242065 6.968858 8.560461 10.613137 9.504468 41 42 43 41 H 0.000000 42 H 6.565484 0.000000 43 H 7.117912 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049622054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000080 -0.000059 0.000039 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2697 1728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3282 2672. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000034 -0.000001031 2 9 0.000000141 0.000001459 -0.000000064 3 9 0.000000059 0.000001262 0.000001113 4 8 -0.000000019 0.000000953 -0.000000588 5 1 0.000000161 0.000001271 -0.000001102 6 7 0.000000294 0.000002350 0.000000244 7 7 0.000000303 0.000002088 -0.000000540 8 7 0.000000315 0.000001519 -0.000000017 9 7 -0.000000077 -0.000000806 0.000000027 10 7 -0.000000526 -0.000003716 0.000000632 11 6 0.000000292 0.000002445 -0.000000639 12 6 0.000000348 0.000002011 0.000000493 13 6 0.000000190 0.000001013 -0.000000031 14 6 0.000000195 0.000000592 -0.000000268 15 6 0.000000182 0.000001035 0.000000252 16 6 0.000000200 0.000000901 -0.000000152 17 6 0.000000291 0.000001277 0.000000198 18 6 0.000000221 0.000001221 0.000000752 19 6 0.000000610 0.000000881 0.000001332 20 6 0.000000177 0.000001343 0.000000501 21 6 -0.000000132 0.000000355 0.000000215 22 6 0.000000018 -0.000000256 -0.000000430 23 6 -0.000000206 -0.000000751 -0.000000873 24 6 -0.000000237 -0.000001103 -0.000000408 25 6 -0.000000202 -0.000001665 -0.000000211 26 6 -0.000000395 -0.000001953 -0.000000497 27 6 -0.000000329 -0.000002627 -0.000000495 28 6 -0.000000419 -0.000002617 0.000000305 29 6 -0.000000341 -0.000002406 0.000000585 30 6 -0.000000219 -0.000001668 0.000000476 31 6 -0.000000450 -0.000003196 0.000000367 32 1 0.000000410 0.000002785 -0.000000751 33 1 0.000000340 0.000001884 0.000000766 34 1 0.000000099 0.000001001 -0.000000614 35 1 0.000000156 0.000001216 0.000001096 36 1 -0.000000001 0.000000036 0.000000449 37 1 -0.000000237 -0.000001031 -0.000001377 38 1 -0.000000381 -0.000001960 -0.000001061 39 1 -0.000000483 -0.000002893 -0.000000669 40 1 -0.000000310 -0.000002370 0.000001080 41 1 -0.000000225 -0.000001463 0.000000730 42 1 0.000000138 0.000000835 0.000000465 43 1 0.000000121 0.000000782 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000061 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 68 90 91 93 116 117 118 120 122 123 126 DE= -2.00D-11 DEPred=-4.65D-11 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00154 0.00222 0.00289 0.00484 Eigenvalues --- 0.01039 0.01272 0.01528 0.01648 0.01765 Eigenvalues --- 0.01797 0.01853 0.01929 0.02010 0.02027 Eigenvalues --- 0.02086 0.02125 0.02150 0.02172 0.02191 Eigenvalues --- 0.02205 0.02218 0.02240 0.02280 0.02412 Eigenvalues --- 0.02477 0.02555 0.02609 0.02854 0.02988 Eigenvalues --- 0.03060 0.03454 0.03998 0.05121 0.05562 Eigenvalues --- 0.05813 0.05957 0.06550 0.06726 0.06985 Eigenvalues --- 0.07376 0.08274 0.09060 0.10134 0.12269 Eigenvalues --- 0.13060 0.13523 0.14961 0.15712 0.15843 Eigenvalues --- 0.15886 0.15986 0.16005 0.16074 0.16117 Eigenvalues --- 0.16474 0.17197 0.18032 0.19955 0.20684 Eigenvalues --- 0.21938 0.22567 0.22760 0.22956 0.23367 Eigenvalues --- 0.24005 0.24383 0.24621 0.24819 0.25038 Eigenvalues --- 0.25241 0.25928 0.27484 0.28042 0.28914 Eigenvalues --- 0.29411 0.30268 0.30745 0.32415 0.32528 Eigenvalues --- 0.32998 0.33753 0.34324 0.34671 0.34950 Eigenvalues --- 0.35085 0.35211 0.35323 0.35400 0.35444 Eigenvalues --- 0.35497 0.35603 0.35767 0.35785 0.35993 Eigenvalues --- 0.36210 0.36890 0.39696 0.40197 0.41147 Eigenvalues --- 0.42639 0.43503 0.44844 0.45866 0.46052 Eigenvalues --- 0.47022 0.47496 0.47967 0.49320 0.49903 Eigenvalues --- 0.50358 0.52012 0.52273 0.52739 0.53294 Eigenvalues --- 0.55395 0.55687 0.56652 0.61221 0.61597 Eigenvalues --- 0.64732 0.67327 1.29843 Eigenvalue 1 is 6.25D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50056 0.49236 0.47782 0.46961 0.06829 D92 D90 D4 D99 D25 1 0.06564 0.05747 -0.05425 -0.05382 -0.05024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.16502053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62589 0.37411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 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2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10124 0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 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0.00001 0.00001 3.06653 D55 -2.48427 0.00000 0.00000 0.00001 0.00001 -2.48426 D56 0.52013 0.00000 0.00000 0.00001 0.00001 0.52014 D57 1.22941 0.00000 0.00000 0.00001 0.00001 1.22942 D58 -2.04938 0.00000 0.00000 0.00001 0.00001 -2.04937 D59 -0.20650 0.00000 0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 0.00000 0.00000 0.00000 0.00000 -2.55851 D61 2.32194 0.00000 0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 -0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 0.00000 0.00000 0.00000 0.50801 D69 0.50609 -0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 0.00000 0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65605 0.00000 -0.00000 0.00000 -0.00000 2.65605 D73 2.74674 0.00000 -0.00000 -0.00000 -0.00001 2.74673 D74 -0.25209 -0.00000 -0.00000 -0.00000 -0.00001 -0.25210 D75 -0.11271 0.00000 -0.00000 -0.00001 -0.00001 -0.11272 D76 3.01564 -0.00000 -0.00000 -0.00001 -0.00001 3.01563 D77 1.20685 0.00000 -0.00000 -0.00001 -0.00001 1.20684 D78 -1.94798 -0.00000 -0.00000 -0.00001 -0.00001 -1.94799 D79 -2.73002 0.00000 -0.00000 -0.00001 -0.00001 -2.73002 D80 0.39834 0.00000 -0.00000 -0.00001 -0.00001 0.39833 D81 0.00815 -0.00000 0.00000 -0.00000 0.00000 0.00815 D82 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13248 -0.00000 0.00000 -0.00000 0.00000 -3.13248 D84 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D85 -3.06013 0.00000 0.00004 -0.00000 0.00004 -3.06009 D86 0.08278 0.00000 0.00004 0.00000 0.00004 0.08282 D87 0.08766 0.00000 0.00004 0.00000 0.00004 0.08770 D88 -3.05262 0.00000 0.00004 0.00000 0.00004 -3.05257 D89 -3.13545 0.00000 0.00000 0.00000 0.00001 -3.13544 D90 0.01178 0.00000 0.00001 0.00000 0.00001 0.01179 D91 0.00484 -0.00000 0.00000 -0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 0.00000 -0.00000 0.00000 -3.13112 D93 3.13655 -0.00000 -0.00000 -0.00000 -0.00001 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D97 -0.00247 0.00000 -0.00000 0.00000 0.00000 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 -0.00000 0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.638447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646937 5.300936 7.296883 2 9 0 -1.111843 7.920874 3.842870 3 9 0 3.888534 9.620324 3.883635 4 8 0 3.115298 5.624540 4.903758 5 1 0 3.257233 5.387642 3.965621 6 7 0 5.256042 7.457441 0.950127 7 7 0 4.349321 6.053442 2.457863 8 7 0 4.951166 7.088696 3.082007 9 7 0 2.054264 7.542680 8.479328 10 7 0 -0.391003 9.413496 15.446514 11 6 0 4.555404 6.320515 1.180829 12 6 0 5.483281 7.914963 2.169706 13 6 0 4.939544 7.173742 4.534414 14 6 0 3.539839 6.927045 5.063275 15 6 0 2.419476 8.005372 4.927425 16 6 0 1.063619 7.509123 4.595358 17 6 0 0.117122 8.359813 4.155077 18 6 0 0.345503 9.791154 4.256627 19 6 0 1.633107 10.179865 4.202749 20 6 0 2.658684 9.344422 4.365309 21 6 0 3.075538 7.577845 6.296611 22 6 0 2.296282 6.917814 7.364833 23 6 0 1.009146 5.522552 8.872333 24 6 0 1.323801 6.765005 9.351215 25 6 0 0.953311 7.318349 10.667591 26 6 0 0.295843 6.536069 11.626632 27 6 0 -0.053125 7.070046 12.856698 28 6 0 0.257732 8.404736 13.144188 29 6 0 0.917554 9.195924 12.197668 30 6 0 1.260854 8.651220 10.969332 31 6 0 -0.101650 8.963460 14.419489 32 1 0 4.187277 5.673311 0.398031 33 1 0 6.011092 8.818767 2.437578 34 1 0 0.834586 6.458318 4.722741 35 1 0 -0.486007 10.427073 4.555321 36 1 0 3.702733 8.371900 6.689567 37 1 0 0.445208 4.733805 9.348266 38 1 0 0.056514 5.499027 11.418396 39 1 0 -0.561442 6.461190 13.595690 40 1 0 1.156010 10.228413 12.427128 41 1 0 1.771335 9.254549 10.228321 42 1 0 5.326021 8.148707 4.820259 43 1 0 5.584860 6.391838 4.943735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281436 0.000000 4 O 2.826279 4.926191 4.195812 0.000000 5 H 3.701064 5.051847 4.280288 0.977940 0.000000 6 N 7.612980 7.009471 3.892763 4.855256 4.168034 7 N 5.593323 5.935475 3.868824 2.772936 1.977190 8 N 5.646166 6.166969 2.860232 2.972026 2.558079 9 N 2.567003 5.627078 5.366707 4.194014 5.144402 10 N 9.353226 11.721437 12.331156 11.738826 12.701497 11 C 6.848711 6.462607 4.317246 4.051973 3.211007 12 C 6.916547 6.804055 2.896381 4.281171 3.816799 13 C 4.688272 6.136426 2.741149 2.421634 2.518699 14 C 3.349077 4.910726 2.960894 1.379202 1.911667 15 C 3.677652 3.695080 2.419856 2.480542 2.911943 16 C 3.537597 2.338463 3.597758 2.802883 3.115959 17 C 4.644138 1.341826 3.985739 4.126900 4.327817 18 C 5.576643 2.406866 3.566704 5.044920 5.287133 19 C 5.777353 3.573136 2.345607 4.841414 5.065513 20 C 5.095836 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264221 2.399379 3.203672 22 C 1.743720 5.002566 4.685890 2.898315 3.849609 23 C 1.714040 5.962050 7.068927 4.493981 5.398881 24 C 2.543265 6.132721 6.680205 4.928488 5.885568 25 C 3.989078 7.155747 7.741879 6.384743 7.345208 26 C 4.700822 8.030331 9.076016 7.346920 8.293358 27 C 6.077129 9.115585 10.127016 8.682030 9.635362 28 C 6.764203 9.414053 10.020890 9.154226 10.116618 29 C 6.302429 8.691769 8.839117 8.413440 9.367161 30 C 4.986015 7.546494 7.619119 7.027869 7.980504 31 C 8.197753 10.675783 11.285267 10.585191 11.547810 32 H 7.361124 6.708139 5.274239 4.631749 3.697876 33 H 7.418479 7.315549 2.690507 4.966966 4.657389 34 H 2.936947 2.588789 4.475375 2.435078 2.754777 35 H 6.192164 2.679607 4.498735 6.012914 6.305193 36 H 3.745124 5.611350 3.076741 3.328991 4.064990 37 H 2.444169 6.549138 8.099182 5.260840 6.108015 38 H 4.422166 8.038595 9.404366 7.198085 8.111773 39 H 6.774813 9.876797 11.140307 9.474602 10.415038 40 H 7.130249 9.173733 8.990425 9.035239 9.972226 41 H 4.923399 7.131998 6.698610 6.582870 7.508813 42 H 5.270591 6.515619 2.260373 3.356440 3.554402 43 H 4.715358 6.956700 3.797954 2.586325 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613861 6.142410 0.000000 10 N 15.679940 14.229044 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412438 12 C 1.322247 2.198672 1.340954 7.190833 14.595426 13 C 3.609401 2.432180 1.454941 4.901356 12.349298 14 C 4.488280 2.864719 2.437908 3.775627 11.377417 15 C 4.915815 3.692299 3.264248 3.600483 10.978745 16 C 5.555789 4.181356 4.192852 4.008457 11.112612 17 C 6.123273 5.109931 5.112259 4.808261 11.351872 18 C 6.363375 5.765119 5.467644 5.080030 11.220457 19 C 5.578244 5.239257 4.671285 5.041948 11.450179 20 C 4.687263 4.162590 3.462750 4.531749 11.493410 21 C 5.775291 4.322304 3.753788 2.410080 9.955262 22 C 7.085184 5.388920 5.041845 1.300434 8.874881 23 C 9.194633 7.251486 7.177757 2.308169 7.766577 24 C 9.301627 7.561640 7.250208 1.377876 6.863507 25 C 10.628356 8.973991 8.577684 2.459862 5.388407 26 C 11.808482 10.036430 9.746180 3.743105 4.831444 27 C 13.042383 11.338024 10.981250 4.881172 3.508998 28 C 13.212706 11.681919 11.180687 5.072632 2.595989 29 C 12.179983 10.794259 10.188508 4.225089 3.509225 30 C 10.852240 9.419777 8.847021 2.838747 4.832686 31 C 14.573835 13.090449 12.553253 6.477044 1.158032 32 H 2.151787 2.100873 3.128989 8.564557 16.168070 33 H 2.153095 3.226285 2.128820 7.334005 14.511132 34 H 5.897469 4.200829 4.476116 4.095778 11.190820 35 H 7.401842 6.848969 6.548149 5.492770 10.938667 36 H 6.015827 4.868330 4.027367 2.570661 9.722537 37 H 10.054404 8.028773 8.069397 3.351700 7.732230 38 H 11.851377 9.951218 9.796941 4.099469 5.634631 39 H 13.955139 12.179205 11.887814 5.847111 3.488654 40 H 12.498404 11.270043 10.563726 4.858513 3.489131 41 H 10.072620 8.790513 8.116160 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945750 12.132656 43 H 4.146389 2.796539 2.086435 5.127373 12.455911 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622940 1.516484 0.000000 15 C 4.630109 4.123116 2.682687 1.560916 0.000000 16 C 5.026366 5.057856 3.890885 2.586393 1.481512 17 C 5.718674 5.738924 4.980604 3.820032 2.454177 18 C 6.263316 5.854237 5.294641 4.365500 2.817863 19 C 5.706698 4.907839 4.480993 3.867425 2.423211 20 C 4.783563 3.852580 3.153216 2.665953 1.471819 21 C 5.471938 4.789804 2.596758 1.469774 1.577297 22 C 6.610771 6.175809 3.881185 2.616044 2.671875 23 C 8.507169 8.406350 6.082104 4.783924 4.869879 24 C 8.797502 8.378410 6.036740 4.829443 4.723233 25 C 10.196539 9.648348 7.316202 6.184788 5.964155 26 C 11.282957 10.874020 8.501184 7.331713 7.179696 27 C 12.574826 12.065549 9.705560 8.582965 8.358347 28 C 12.881612 12.164929 9.877394 8.846296 8.505753 29 C 11.952935 11.092644 8.887692 7.932449 7.518618 30 C 10.587778 9.787972 7.558033 6.561103 6.185804 31 C 14.280596 13.503628 11.239725 10.244324 9.867790 32 H 1.080353 3.137429 4.463952 4.873964 5.392498 33 H 3.152731 1.080371 2.872464 4.071853 4.445296 34 H 5.138931 5.500016 4.171088 2.766598 2.224219 35 H 7.325766 6.901757 6.326231 5.358699 3.800648 36 H 5.939817 4.879373 2.758617 2.181506 2.210483 37 H 9.279999 9.329184 7.023212 5.722603 5.843348 38 H 11.212611 10.992034 8.604525 7.386498 7.348337 39 H 13.428726 13.007892 10.624278 9.478377 9.295654 40 H 12.381712 11.370665 9.270440 8.414749 7.923623 41 H 9.910435 8.972977 6.840167 5.934862 5.484527 42 H 4.145068 2.665483 1.087028 2.177604 2.912050 43 H 3.901837 3.166302 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358429 1.332741 0.000000 21 C 2.635679 3.734952 4.063663 3.638045 2.650375 22 C 3.088542 4.138917 4.660747 4.591247 3.875165 23 C 4.716137 5.576582 6.321877 6.624568 6.135221 24 C 4.820745 5.567706 6.005787 6.185761 5.770144 25 C 6.076230 6.648060 6.898163 7.102434 6.836083 26 C 7.139687 7.692992 8.056986 8.377324 8.136134 27 C 8.348032 8.798335 9.029095 9.349074 9.199477 28 C 8.633312 8.990324 8.995477 9.219114 9.149661 29 C 7.788565 8.125457 7.983838 8.086957 8.024925 30 C 6.478490 6.915716 6.870061 6.947084 6.785837 31 C 9.999324 10.284474 10.206311 10.434116 10.433173 32 H 5.544817 6.156204 6.826757 6.427184 5.617201 33 H 5.554158 6.156243 6.029376 4.912757 3.902705 34 H 1.082994 2.110138 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162420 3.331264 36 H 3.477789 4.390944 4.382290 3.706258 2.727271 37 H 5.538498 6.342302 7.177152 7.585975 7.140527 38 H 7.183913 7.806637 8.354449 8.744223 8.444193 39 H 9.205703 9.653518 9.956370 10.337888 10.192260 40 H 8.290940 8.543874 8.222238 8.238348 8.248175 41 H 5.939499 6.357773 6.162960 6.097773 5.930462 42 H 4.315984 5.255441 5.274549 4.259640 2.958277 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401423 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450711 6.306154 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297338 7.325365 9.051908 9.463128 10.891673 33 H 5.004948 6.456878 8.791506 8.601571 9.775762 34 H 2.958424 3.054233 4.257375 4.664350 6.007911 35 H 4.882089 5.286717 6.702716 6.299742 7.006828 36 H 1.085501 2.132711 4.487613 3.914818 4.949138 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298307 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468851 3.733024 4.043196 2.677205 2.147321 42 H 2.751395 4.143582 6.476991 6.201771 7.348563 43 H 3.087650 4.117415 6.093168 6.141804 7.421064 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915078 13.234435 13.614938 12.740931 11.365927 33 H 11.059543 12.181577 12.161582 11.015704 9.766456 34 H 6.925315 8.205090 8.662683 7.960898 6.634035 35 H 8.108923 8.964925 8.855034 7.867094 6.880749 36 H 6.273100 7.337220 7.316505 6.226991 4.935300 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615683 9.730523 9.748892 8.657794 7.388451 43 H 8.523825 9.739703 9.983861 9.070070 7.753041 31 32 33 34 35 31 C 0.000000 32 H 15.027350 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058787 5.528100 6.131061 0.000000 35 H 9.979563 7.856265 7.020241 4.186050 0.000000 36 H 8.635680 6.862987 4.858767 3.969442 5.130719 37 H 6.626186 9.746407 9.768500 4.951872 7.500185 38 H 4.586269 11.770388 11.275317 6.808629 8.466508 39 H 2.674212 14.048106 13.162820 8.982100 9.872294 40 H 2.674194 13.215018 11.195983 8.583385 8.043694 41 H 4.599857 10.737628 8.880379 6.245624 6.217180 42 H 11.057515 5.194269 2.568165 4.799991 6.248265 43 H 11.346345 4.809672 3.514609 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626473 2.241002 0.000000 39 H 8.338378 4.694445 2.459316 0.000000 40 H 6.546147 6.338402 4.959185 4.301993 0.000000 41 H 4.127003 4.792727 4.296607 4.958212 2.482294 42 H 2.485798 7.482428 8.850080 10.701314 8.920685 43 H 3.242063 6.968858 8.560429 10.613112 9.504482 41 42 43 41 H 0.000000 42 H 6.565502 0.000000 43 H 7.117930 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277828 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4044914895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000037 0.000025 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2468 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3270 341. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000103 -0.000000307 -0.000001072 2 9 0.000000300 0.000001467 -0.000000073 3 9 0.000000398 0.000001293 0.000000960 4 8 0.000000119 0.000000774 -0.000000902 5 1 0.000000117 0.000001261 -0.000000787 6 7 0.000000393 0.000002676 0.000000147 7 7 0.000000323 0.000001823 -0.000000501 8 7 0.000000207 0.000001666 -0.000000050 9 7 -0.000000272 -0.000000604 0.000000133 10 7 -0.000000507 -0.000003705 0.000000587 11 6 0.000000344 0.000002394 -0.000000340 12 6 0.000000336 0.000001982 0.000000380 13 6 0.000000191 0.000000941 -0.000000070 14 6 0.000000069 0.000000835 -0.000000190 15 6 0.000000109 0.000000824 0.000000110 16 6 0.000000141 0.000001084 -0.000000080 17 6 0.000000048 0.000001247 0.000000223 18 6 0.000000355 0.000001242 0.000000891 19 6 0.000000180 0.000001321 0.000001029 20 6 0.000000122 0.000001058 0.000000922 21 6 0.000000191 0.000000212 -0.000000059 22 6 -0.000000114 -0.000000240 -0.000000147 23 6 -0.000000165 -0.000000809 -0.000000978 24 6 -0.000000125 -0.000000948 -0.000000491 25 6 -0.000000310 -0.000001622 -0.000000214 26 6 -0.000000289 -0.000002016 -0.000000766 27 6 -0.000000561 -0.000002787 -0.000000446 28 6 -0.000000356 -0.000002779 0.000000109 29 6 -0.000000114 -0.000002119 0.000000430 30 6 -0.000000229 -0.000001940 0.000000328 31 6 -0.000000568 -0.000003072 0.000000889 32 1 0.000000345 0.000002817 -0.000000702 33 1 0.000000324 0.000001837 0.000000809 34 1 0.000000117 0.000000982 -0.000000555 35 1 0.000000229 0.000001084 0.000001045 36 1 0.000000077 0.000000093 0.000000466 37 1 -0.000000248 -0.000001019 -0.000001396 38 1 -0.000000393 -0.000001861 -0.000001062 39 1 -0.000000550 -0.000002837 -0.000000648 40 1 -0.000000247 -0.000002393 0.000001162 41 1 -0.000000119 -0.000001458 0.000000740 42 1 0.000000175 0.000000840 0.000000467 43 1 0.000000058 0.000000760 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000083 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 68 90 93 116 117 118 120 122 123 127 DE= 2.86D-11 DEPred=-1.64D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00083 0.00148 0.00238 0.00327 Eigenvalues --- 0.00602 0.01085 0.01354 0.01502 0.01698 Eigenvalues --- 0.01763 0.01837 0.01853 0.01934 0.02003 Eigenvalues --- 0.02032 0.02098 0.02128 0.02150 0.02179 Eigenvalues --- 0.02184 0.02205 0.02218 0.02248 0.02358 Eigenvalues --- 0.02388 0.02479 0.02561 0.02607 0.02851 Eigenvalues --- 0.03130 0.03575 0.04304 0.04634 0.05517 Eigenvalues --- 0.05596 0.05948 0.06605 0.06685 0.06942 Eigenvalues --- 0.07399 0.08021 0.09030 0.09405 0.11973 Eigenvalues --- 0.13076 0.13592 0.15155 0.15625 0.15764 Eigenvalues --- 0.15907 0.15948 0.16004 0.16079 0.16099 Eigenvalues --- 0.16296 0.17050 0.17968 0.18943 0.20079 Eigenvalues --- 0.21934 0.22598 0.22701 0.22918 0.23271 Eigenvalues --- 0.23968 0.24304 0.24404 0.24498 0.25073 Eigenvalues --- 0.25191 0.25754 0.26427 0.27576 0.28063 Eigenvalues --- 0.29323 0.30133 0.31273 0.31608 0.32465 Eigenvalues --- 0.33006 0.33622 0.34068 0.34411 0.34905 Eigenvalues --- 0.35064 0.35175 0.35356 0.35429 0.35447 Eigenvalues --- 0.35626 0.35688 0.35798 0.35951 0.36026 Eigenvalues --- 0.36111 0.37558 0.38662 0.40278 0.42113 Eigenvalues --- 0.42631 0.43206 0.44912 0.45903 0.46175 Eigenvalues --- 0.47101 0.47428 0.48189 0.48489 0.49597 Eigenvalues --- 0.50706 0.51902 0.52066 0.53096 0.53482 Eigenvalues --- 0.54930 0.56425 0.59376 0.59734 0.64033 Eigenvalues --- 0.66198 0.89996 1.31159 Eigenvalue 1 is 4.91D-07 Eigenvector: D87 D88 D85 D86 D76 1 0.49499 0.49109 0.47026 0.46636 -0.07613 D75 D78 D25 D80 D92 1 -0.06917 -0.06608 0.06306 -0.06171 0.06031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.53240164D-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: 0.18370 0.81630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00001 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2.00579 -0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 -0.00000 -0.00000 0.00000 0.00000 2.07652 A30 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10968 -0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 0.00000 -0.00001 -0.00000 2.01753 A38 2.06528 -0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15339 -0.00000 -0.00000 0.00001 0.00001 2.15340 A41 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06066 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.08499 0.00000 0.00000 -0.00000 -0.00000 2.08498 A44 2.18385 0.00000 0.00000 -0.00001 -0.00001 2.18384 A45 2.03214 -0.00000 -0.00000 0.00000 0.00000 2.03214 A46 2.12844 -0.00000 -0.00000 0.00001 0.00001 2.12845 A47 1.93509 0.00000 -0.00000 0.00000 0.00000 1.93509 A48 1.94949 0.00000 0.00000 -0.00000 -0.00000 1.94949 A49 1.99286 0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A54 2.25102 -0.00000 0.00000 0.00000 0.00000 2.25102 A55 1.99650 0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 -0.00000 -0.00000 2.07839 A57 2.20828 0.00000 0.00000 -0.00000 0.00000 2.20828 A58 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00001 -0.00001 3.14167 A77 3.14163 -0.00000 -0.00000 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-0.00001 0.00001 -0.00000 -2.48426 D56 0.52014 -0.00000 -0.00001 0.00000 -0.00000 0.52014 D57 1.22942 0.00000 -0.00001 -0.00000 -0.00001 1.22941 D58 -2.04937 -0.00000 -0.00001 -0.00000 -0.00001 -2.04938 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00001 0.00001 2.32195 D62 -0.03007 -0.00000 0.00000 0.00001 0.00001 -0.03006 D63 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21000 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 -0.00000 0.00001 0.00001 2.91641 D67 -2.83375 0.00000 -0.00000 -0.00000 -0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 0.00000 0.00000 0.50801 D69 0.50609 -0.00000 -0.00000 -0.00001 -0.00001 0.50608 D70 -2.43534 -0.00000 -0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 -0.00000 -0.00000 0.00001 0.00001 -0.27034 D72 2.65605 0.00000 0.00000 0.00001 0.00001 2.65606 D73 2.74673 0.00000 0.00001 -0.00001 -0.00001 2.74673 D74 -0.25210 0.00000 0.00000 -0.00001 -0.00000 -0.25210 D75 -0.11272 -0.00000 0.00001 -0.00003 -0.00002 -0.11274 D76 3.01563 0.00000 0.00001 -0.00002 -0.00001 3.01561 D77 1.20684 -0.00000 0.00001 -0.00002 -0.00001 1.20683 D78 -1.94799 0.00000 0.00001 -0.00002 -0.00001 -1.94800 D79 -2.73002 -0.00000 0.00001 -0.00001 -0.00001 -2.73003 D80 0.39833 -0.00000 0.00001 -0.00001 -0.00000 0.39832 D81 0.00815 0.00000 -0.00000 -0.00000 -0.00000 0.00815 D82 -3.13939 0.00000 0.00000 -0.00001 -0.00001 -3.13940 D83 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D84 0.00317 -0.00000 0.00000 -0.00001 -0.00001 0.00316 D85 -3.06009 -0.00000 -0.00003 -0.00002 -0.00005 -3.06014 D86 0.08282 -0.00000 -0.00003 -0.00000 -0.00004 0.08278 D87 0.08770 -0.00000 -0.00003 -0.00000 -0.00004 0.08766 D88 -3.05257 -0.00000 -0.00004 0.00001 -0.00003 -3.05260 D89 -3.13544 0.00000 -0.00000 0.00001 0.00001 -3.13543 D90 0.01179 -0.00000 -0.00001 0.00001 0.00000 0.01179 D91 0.00484 0.00000 -0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 -0.00000 -0.00001 -3.13112 D93 3.13654 0.00000 0.00000 -0.00002 -0.00001 3.13653 D94 -0.00394 -0.00000 0.00000 -0.00001 -0.00000 -0.00395 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00001 0.00001 3.13358 D100 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 -0.00001 -0.00000 -3.14106 D103 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D104 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00001 -0.00000 3.14080 D111 -3.14009 -0.00000 -0.00000 0.00001 0.00001 -3.14008 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.195992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646958 5.300940 7.296889 2 9 0 -1.111831 7.920849 3.842849 3 9 0 3.888536 9.620326 3.883632 4 8 0 3.115311 5.624546 4.903770 5 1 0 3.257244 5.387648 3.965632 6 7 0 5.255999 7.457445 0.950125 7 7 0 4.349298 6.053452 2.457873 8 7 0 4.951162 7.088701 3.082009 9 7 0 2.054286 7.542678 8.479341 10 7 0 -0.391057 9.413495 15.446502 11 6 0 4.555356 6.320523 1.180835 12 6 0 5.483267 7.914964 2.169699 13 6 0 4.939552 7.173752 4.534416 14 6 0 3.539850 6.927052 5.063282 15 6 0 2.419481 8.005376 4.927431 16 6 0 1.063627 7.509118 4.595361 17 6 0 0.117129 8.359798 4.155064 18 6 0 0.345502 9.791143 4.256594 19 6 0 1.633105 10.179853 4.202728 20 6 0 2.658686 9.344422 4.365302 21 6 0 3.075543 7.577857 6.296616 22 6 0 2.296298 6.917819 7.364842 23 6 0 1.009171 5.522547 8.872342 24 6 0 1.323826 6.764999 9.351228 25 6 0 0.953331 7.318342 10.667602 26 6 0 0.295818 6.536075 11.626623 27 6 0 -0.053165 7.070054 12.856683 28 6 0 0.257722 8.404736 13.144188 29 6 0 0.917590 9.195909 12.197687 30 6 0 1.260906 8.651202 10.969358 31 6 0 -0.101680 8.963465 14.419480 32 1 0 4.187209 5.673323 0.398043 33 1 0 6.011088 8.818765 2.437562 34 1 0 0.834597 6.458313 4.722753 35 1 0 -0.486015 10.427064 4.555270 36 1 0 3.702734 8.371916 6.689571 37 1 0 0.445238 4.733795 9.348272 38 1 0 0.056459 5.499043 11.418375 39 1 0 -0.561518 6.461210 13.595659 40 1 0 1.156066 10.228392 12.427157 41 1 0 1.771418 9.254521 10.228362 42 1 0 5.326027 8.148720 4.820254 43 1 0 5.584872 6.391852 4.943738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944081 5.281436 0.000000 4 O 2.826270 4.926184 4.195810 0.000000 5 H 3.701056 5.051832 4.280283 0.977941 0.000000 6 N 7.612957 7.009412 3.892747 4.855242 4.168017 7 N 5.593299 5.935424 3.868809 2.772922 1.977173 8 N 5.646155 6.166947 2.860228 2.972021 2.558071 9 N 2.567002 5.627110 5.366716 4.194009 5.144398 10 N 9.353224 11.721444 12.331166 11.738822 12.701492 11 C 6.848683 6.462537 4.317229 4.051958 3.210989 12 C 6.916536 6.804027 2.896376 4.281165 3.816790 13 C 4.688268 6.136421 2.741146 2.421635 2.518698 14 C 3.349071 4.910725 2.960893 1.379202 1.911666 15 C 3.677648 3.695082 2.419857 2.480542 2.911942 16 C 3.537595 2.338465 3.597759 2.802879 3.115951 17 C 4.644142 1.341826 3.985740 4.126895 4.327804 18 C 5.576657 2.406866 3.566703 5.044919 5.287123 19 C 5.777354 3.573134 2.345605 4.841406 5.065499 20 C 5.095836 4.064027 1.349319 3.786281 4.021700 21 C 2.868057 4.865462 3.264220 2.399380 3.203672 22 C 1.743719 5.002584 4.685893 2.898311 3.849606 23 C 1.714040 5.962073 7.068930 4.493973 5.398873 24 C 2.543264 6.132753 6.680213 4.928482 5.885562 25 C 3.989077 7.155778 7.741887 6.384736 7.345202 26 C 4.700822 8.030330 9.076020 7.346916 8.293353 27 C 6.077129 9.115582 10.127020 8.682025 9.635356 28 C 6.764202 9.414071 10.020897 9.154221 10.116612 29 C 6.302427 8.691815 8.839127 8.413432 9.367154 30 C 4.986013 7.546551 7.619132 7.027861 7.980497 31 C 8.197751 10.675794 11.285273 10.585186 11.547804 32 H 7.361088 6.708046 5.274217 4.631729 3.697856 33 H 7.418476 7.315536 2.690510 4.966965 4.657383 34 H 2.936941 2.588788 4.475377 2.435075 2.754773 35 H 6.192188 2.679608 4.498736 6.012917 6.305186 36 H 3.745123 5.611357 3.076743 3.328993 4.064992 37 H 2.444168 6.549158 8.099184 5.260830 6.108004 38 H 4.422169 8.038572 9.404368 7.198083 8.111769 39 H 6.774814 9.876776 11.140309 9.474599 10.415033 40 H 7.130246 9.173792 8.990437 9.035230 9.972219 41 H 4.923396 7.132081 6.698627 6.582860 7.508806 42 H 5.270591 6.515617 2.260369 3.356441 3.554400 43 H 4.715355 6.956696 3.797950 2.586327 2.717162 6 7 8 9 10 6 N 0.000000 7 N 2.250913 0.000000 8 N 2.184909 1.350380 0.000000 9 N 8.182135 6.613846 6.142409 0.000000 10 N 15.679934 14.229031 13.668381 7.617150 0.000000 11 C 1.355255 1.320838 2.088354 7.811352 15.412421 12 C 1.322247 2.198672 1.340954 7.190834 14.595437 13 C 3.609399 2.432180 1.454942 4.901357 12.349310 14 C 4.488268 2.864706 2.437904 3.775626 11.377419 15 C 4.915794 3.692278 3.264244 3.600489 10.978741 16 C 5.555754 4.181322 4.192841 4.008470 11.112606 17 C 6.123223 5.109887 5.112242 4.808288 11.351876 18 C 6.363322 5.765077 5.467627 5.080072 11.220480 19 C 5.578198 5.239218 4.671267 5.041975 11.450196 20 C 4.687233 4.162564 3.462740 4.531765 11.493419 21 C 5.775280 4.322292 3.753787 2.410082 9.955264 22 C 7.085169 5.388903 5.041841 1.300434 8.874881 23 C 9.194613 7.251463 7.177750 2.308170 7.766575 24 C 9.301613 7.561621 7.250204 1.377876 6.863506 25 C 10.628343 8.973973 8.577681 2.459860 5.388407 26 C 11.808468 10.036413 9.746181 3.743106 4.831441 27 C 13.042370 11.338007 10.981252 4.881172 3.508995 28 C 13.212695 11.681903 11.180687 5.072630 2.595989 29 C 12.179972 10.794241 10.188504 4.225085 3.509230 30 C 10.852229 9.419758 8.847015 2.838743 4.832689 31 C 14.573824 13.090432 12.553255 6.477042 1.158032 32 H 2.151789 2.100874 3.128992 8.564533 16.168040 33 H 2.153096 3.226285 2.128821 7.334015 14.511157 34 H 5.897439 4.200799 4.476107 4.095784 11.190805 35 H 7.401786 6.848927 6.548134 5.492827 10.938705 36 H 6.015824 4.868325 4.027372 2.570660 9.722543 37 H 10.054381 8.028747 8.069386 3.351701 7.732230 38 H 11.851363 9.951202 9.796945 4.099473 5.634626 39 H 13.955126 12.179190 11.887819 5.847112 3.488647 40 H 12.498395 11.270025 10.563721 4.858508 3.489139 41 H 10.072610 8.790495 8.116151 2.463634 5.650713 42 H 3.932005 3.305298 2.070184 4.945756 12.132677 43 H 4.146395 2.796548 2.086437 5.127370 12.455926 11 12 13 14 15 11 C 0.000000 12 C 2.093111 0.000000 13 C 3.481682 2.537106 0.000000 14 C 4.058637 3.622937 1.516485 0.000000 15 C 4.630084 4.123111 2.682688 1.560918 0.000000 16 C 5.026323 5.057842 3.890884 2.586393 1.481513 17 C 5.718614 5.738902 4.980600 3.820031 2.454178 18 C 6.263256 5.854213 5.294640 4.365503 2.817867 19 C 5.706647 4.907818 4.480988 3.867421 2.423207 20 C 4.783529 3.852568 3.153214 2.665953 1.471819 21 C 5.471924 4.789804 2.596763 1.469775 1.577294 22 C 6.610752 6.175806 3.881186 2.616043 2.671877 23 C 8.507143 8.406344 6.082103 4.783921 4.869881 24 C 8.797481 8.378408 6.036740 4.829441 4.723238 25 C 10.196518 9.648349 7.316203 6.184786 5.964157 26 C 11.282935 10.874023 8.501194 7.331714 7.179691 27 C 12.574804 12.065553 9.705571 8.582965 8.358339 28 C 12.881592 12.164933 9.877400 8.846295 8.505750 29 C 11.952917 11.092645 8.887689 7.932445 7.518621 30 C 10.587760 9.787972 7.558027 6.561098 6.185812 31 C 14.280576 13.503634 11.239733 10.244323 9.867785 32 H 1.080353 3.137433 4.463954 4.873948 5.392466 33 H 3.152733 1.080371 2.872465 4.071856 4.445300 34 H 5.138893 5.500005 4.171088 2.766598 2.224220 35 H 7.325702 6.901733 6.326235 5.358707 3.800655 36 H 5.939811 4.879380 2.758625 2.181509 2.210481 37 H 9.279968 9.329174 7.023209 5.722598 5.843348 38 H 11.212588 10.992039 8.604542 7.386502 7.348328 39 H 13.428703 13.007898 10.624294 9.478380 9.295643 40 H 12.381695 11.370667 9.270434 8.414744 7.923629 41 H 9.910419 8.972975 6.840153 5.934855 5.484543 42 H 4.145071 2.665485 1.087028 2.177606 2.912052 43 H 3.901850 3.166305 1.093320 2.117273 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416217 1.453001 0.000000 19 C 2.758857 2.369189 1.346076 0.000000 20 C 2.442433 2.733715 2.358431 1.332739 0.000000 21 C 2.635678 3.734955 4.063674 3.638046 2.650376 22 C 3.088549 4.138932 4.660773 4.591259 3.875173 23 C 4.716142 5.576598 6.321907 6.624583 6.135229 24 C 4.820756 5.567731 6.005828 6.185786 5.770159 25 C 6.076238 6.648084 6.898205 7.102461 6.836097 26 C 7.139676 7.692989 8.057001 8.377331 8.136137 27 C 8.348020 8.798330 9.029108 9.349080 9.199480 28 C 8.633310 8.990336 8.995508 9.219134 9.149670 29 C 7.788578 8.125491 7.983893 8.086995 8.024944 30 C 6.478512 6.915761 6.870126 6.947129 6.785860 31 C 9.999319 10.284480 10.206335 10.434132 10.433180 32 H 5.544762 6.156128 6.826681 6.427121 5.617161 33 H 5.554155 6.156234 6.029367 4.912749 3.902704 34 H 1.082993 2.110137 3.400628 3.841602 3.432884 35 H 3.304149 2.190327 1.088587 2.162422 3.331268 36 H 3.477789 4.390949 4.382304 3.706264 2.727275 37 H 5.538501 6.342316 7.177180 7.585988 7.140534 38 H 7.183892 7.806618 8.354446 8.744219 8.444191 39 H 9.205682 9.653499 9.956369 10.337884 10.192258 40 H 8.290960 8.543919 8.222305 8.238396 8.248198 41 H 5.939536 6.357842 6.163052 6.097839 5.930497 42 H 4.315984 5.255441 5.274552 4.259638 2.958275 43 H 4.670257 5.864387 6.283179 5.523994 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424054 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475227 0.000000 26 C 6.100914 4.723391 3.020293 2.507315 1.401423 27 C 7.285682 5.975239 4.404351 3.778542 2.422139 28 C 7.450710 6.306152 5.207721 4.267536 2.792418 29 C 6.488258 5.517874 4.955795 3.765194 2.422333 30 C 5.126353 4.131488 3.774829 2.485974 1.400777 31 C 8.831511 7.726765 6.621529 5.705480 4.230375 32 H 6.297318 7.325339 9.051873 9.463098 10.891643 33 H 5.004955 6.456884 8.791509 8.601579 9.775773 34 H 2.958422 3.054234 4.257373 4.664352 6.007910 35 H 4.882106 5.286753 6.702759 6.299799 7.006888 36 H 1.085501 2.132710 4.487613 3.914818 4.949138 37 H 4.931511 3.482870 1.080120 2.213078 2.945958 38 H 6.298313 4.843649 2.718546 2.735317 2.162842 39 H 8.231109 6.870131 5.065361 4.654246 3.406312 40 H 6.949335 6.155247 5.899429 4.635146 3.406689 41 H 4.468844 3.733018 4.043197 2.677205 2.147322 42 H 2.751401 4.143586 6.476994 6.201776 7.348570 43 H 3.087655 4.117414 6.093165 6.141800 7.421062 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915043 13.234400 13.614907 12.740903 11.365902 33 H 11.059558 12.181594 12.161599 11.015717 9.766466 34 H 6.925298 8.205070 8.662674 7.960902 6.634047 35 H 8.108951 8.964950 8.855082 7.867172 6.880839 36 H 6.273106 7.337226 7.316506 6.226984 4.935291 37 H 2.908852 4.244462 5.283932 5.315331 4.317327 38 H 1.084479 2.132798 3.385556 3.875009 3.404176 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084227 2.150278 41 H 3.394478 3.874154 3.393443 2.147254 1.083371 42 H 8.615700 9.730541 9.748904 8.657797 7.388449 43 H 8.523839 9.739718 9.983867 9.070062 7.753028 31 32 33 34 35 31 C 0.000000 32 H 15.027318 0.000000 33 H 13.451886 4.168929 0.000000 34 H 10.058773 5.528049 6.131059 0.000000 35 H 9.979603 7.856182 7.020232 4.186054 0.000000 36 H 8.635681 6.862977 4.858782 3.969441 5.130740 37 H 6.626189 9.746367 9.768500 4.951868 7.500228 38 H 4.586269 11.770352 11.275334 6.808601 8.466515 39 H 2.674213 14.048069 13.162840 8.982072 9.872302 40 H 2.674195 13.214994 11.195995 8.583396 8.043787 41 H 4.599857 10.737606 8.880386 6.245650 6.217301 42 H 11.057530 5.194271 2.568169 4.799993 6.248272 43 H 11.346354 4.809687 3.514610 4.755876 7.299966 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626485 2.240999 0.000000 39 H 8.338387 4.694445 2.459315 0.000000 40 H 6.546137 6.338407 4.959185 4.301994 0.000000 41 H 4.126985 4.792732 4.296607 4.958213 2.482294 42 H 2.485809 7.482431 8.850104 10.701337 8.920683 43 H 3.242072 6.968853 8.560454 10.613136 9.504468 41 42 43 41 H 0.000000 42 H 6.565491 0.000000 43 H 7.117903 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277839 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4055524637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000047 -0.000027 0.000016 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3313 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 -0.000000710 -0.000000998 2 9 0.000000429 0.000001300 0.000000198 3 9 0.000000966 0.000001327 0.000000635 4 8 0.000000513 0.000000833 -0.000000602 5 1 0.000000042 0.000001277 -0.000000811 6 7 0.000001300 0.000003415 -0.000001451 7 7 0.000000006 0.000001487 -0.000000318 8 7 0.000000167 0.000001105 -0.000000690 9 7 -0.000000332 -0.000000535 -0.000000196 10 7 -0.000000220 -0.000003340 0.000000552 11 6 0.000000961 0.000003218 0.000001535 12 6 -0.000000599 0.000001370 0.000000028 13 6 -0.000000582 0.000000572 0.000000352 14 6 -0.000000188 0.000001975 0.000000414 15 6 -0.000000404 -0.000000003 -0.000000324 16 6 -0.000000177 0.000001568 -0.000000140 17 6 0.000000396 0.000002364 -0.000000543 18 6 -0.000000083 0.000000136 0.000001416 19 6 -0.000001570 0.000003493 0.000000200 20 6 0.000000860 -0.000000247 0.000002069 21 6 0.000001261 -0.000000603 0.000000171 22 6 -0.000000397 -0.000000057 -0.000000262 23 6 0.000000145 -0.000000779 -0.000001473 24 6 -0.000000317 -0.000000975 -0.000000338 25 6 -0.000000438 -0.000001314 -0.000000076 26 6 -0.000000166 -0.000002026 -0.000000895 27 6 -0.000000471 -0.000001877 0.000000332 28 6 -0.000000066 -0.000002678 -0.000000235 29 6 -0.000000522 -0.000002170 0.000001258 30 6 -0.000000536 -0.000002144 0.000000003 31 6 -0.000001005 -0.000004006 0.000000733 32 1 0.000000480 0.000002962 -0.000000612 33 1 0.000000444 0.000001762 0.000000726 34 1 0.000000236 0.000000766 -0.000000496 35 1 0.000000852 0.000000731 0.000001110 36 1 0.000000305 0.000000029 0.000000246 37 1 -0.000000176 -0.000000887 -0.000001286 38 1 -0.000000288 -0.000001996 -0.000001135 39 1 -0.000000389 -0.000002779 -0.000000770 40 1 -0.000000238 -0.000002562 0.000001132 41 1 -0.000000041 -0.000001463 0.000000634 42 1 0.000000122 0.000000714 0.000000468 43 1 0.000000125 0.000000741 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004006 RMS 0.000001218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002290 RMS 0.000000366 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 115 116 118 119 120 121 122 123 124 125 126 127 128 DE= 1.79D-10 DEPred=-3.20D-11 R=-5.59D+00 Trust test=-5.59D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00001 0.00084 0.00239 0.00318 0.00497 Eigenvalues --- 0.00724 0.01200 0.01355 0.01446 0.01596 Eigenvalues --- 0.01743 0.01830 0.01844 0.01988 0.02028 Eigenvalues --- 0.02075 0.02104 0.02143 0.02168 0.02183 Eigenvalues --- 0.02197 0.02203 0.02208 0.02263 0.02339 Eigenvalues --- 0.02461 0.02488 0.02581 0.02638 0.02854 Eigenvalues --- 0.03057 0.03582 0.03940 0.05158 0.05565 Eigenvalues --- 0.05717 0.05904 0.06586 0.06674 0.06921 Eigenvalues --- 0.07353 0.07774 0.08977 0.10101 0.11921 Eigenvalues --- 0.12834 0.13096 0.14481 0.15428 0.15700 Eigenvalues --- 0.15872 0.15969 0.16004 0.16067 0.16096 Eigenvalues --- 0.16311 0.17175 0.17744 0.18573 0.20195 Eigenvalues --- 0.21357 0.21942 0.22529 0.22806 0.23188 Eigenvalues --- 0.23906 0.24132 0.24374 0.24618 0.24855 Eigenvalues --- 0.25156 0.25934 0.27076 0.27508 0.28713 Eigenvalues --- 0.29329 0.29542 0.30158 0.32138 0.32518 Eigenvalues --- 0.33039 0.33593 0.33805 0.34305 0.34901 Eigenvalues --- 0.34974 0.35171 0.35231 0.35386 0.35446 Eigenvalues --- 0.35493 0.35602 0.35684 0.35855 0.35974 Eigenvalues --- 0.36154 0.36540 0.38698 0.40294 0.41995 Eigenvalues --- 0.42631 0.43218 0.45182 0.45905 0.45991 Eigenvalues --- 0.46487 0.47398 0.47799 0.48783 0.49340 Eigenvalues --- 0.49804 0.50887 0.52109 0.52459 0.52806 Eigenvalues --- 0.54525 0.54836 0.56495 0.59725 0.61054 Eigenvalues --- 0.64828 0.67489 1.30004 Eigenvalue 1 is 8.42D-06 Eigenvector: D85 D87 D86 D88 D51 1 0.38274 0.37093 0.34504 0.33323 0.18953 D47 D58 D52 D54 D19 1 0.17724 -0.17147 0.17055 -0.16750 0.16534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.27620448D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.94738. Iteration 1 RMS(Cart)= 0.00093261 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00007 0.00007 3.29522 R2 3.23907 -0.00000 -0.00000 -0.00003 -0.00003 3.23903 R3 2.53568 -0.00000 -0.00000 -0.00001 -0.00001 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00001 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 0.00002 0.00002 2.60634 R7 2.56106 0.00000 0.00000 0.00003 0.00003 2.56109 R8 2.49868 -0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00001 -0.00001 2.55184 R10 2.49602 -0.00000 -0.00000 -0.00002 -0.00003 2.49600 R11 2.53404 0.00000 0.00000 0.00001 0.00001 2.53404 R12 2.74944 0.00000 -0.00000 0.00002 0.00002 2.74946 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00001 2.45746 R14 2.60381 -0.00000 -0.00000 0.00001 0.00001 2.60382 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00001 -0.00001 2.04156 R17 2.04160 -0.00000 0.00000 0.00001 0.00001 2.04161 R18 2.86574 -0.00000 -0.00000 -0.00001 -0.00001 2.86573 R19 2.05419 -0.00000 -0.00000 -0.00001 -0.00001 2.05417 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 -0.00017 -0.00018 2.94953 R22 2.77747 -0.00000 -0.00000 0.00001 0.00001 2.77748 R23 2.79965 -0.00000 -0.00000 -0.00001 -0.00002 2.79964 R24 2.78134 0.00000 -0.00000 -0.00001 -0.00001 2.78132 R25 2.98065 0.00000 0.00001 0.00011 0.00011 2.98077 R26 2.54474 -0.00000 -0.00000 0.00001 0.00001 2.54475 R27 2.04656 0.00000 0.00000 0.00001 0.00001 2.04657 R28 2.74577 -0.00000 -0.00000 0.00001 0.00001 2.74578 R29 2.54371 -0.00000 0.00000 0.00002 0.00002 2.54374 R30 2.05713 -0.00000 -0.00000 0.00002 0.00001 2.05715 R31 2.51851 0.00000 0.00000 -0.00001 -0.00000 2.51851 R32 2.79269 0.00000 -0.00000 -0.00002 -0.00002 2.79267 R33 2.05130 0.00000 -0.00000 -0.00001 -0.00001 2.05129 R34 2.58556 0.00000 -0.00000 -0.00002 -0.00002 2.58554 R35 2.04113 -0.00000 -0.00000 -0.00001 -0.00001 2.04112 R36 2.78778 0.00000 0.00000 0.00001 0.00001 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00001 -0.00001 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00001 -0.00001 2.64707 R39 2.61846 0.00000 0.00000 0.00001 0.00001 2.61847 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00001 0.00001 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00001 0.00001 2.64377 R44 2.71734 0.00000 0.00000 0.00004 0.00004 2.71738 R45 2.62077 0.00000 0.00000 0.00001 0.00001 2.62079 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04727 0.00000 0.00000 -0.00002 -0.00002 2.04726 A1 1.55366 -0.00000 -0.00000 -0.00003 -0.00003 1.55363 A2 1.87030 0.00000 0.00000 -0.00002 -0.00002 1.87028 A3 1.79478 -0.00000 -0.00000 -0.00008 -0.00008 1.79470 A4 1.79499 -0.00000 -0.00000 -0.00003 -0.00003 1.79496 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00003 -0.00003 2.09742 A7 2.27353 -0.00000 -0.00000 0.00004 0.00004 2.27357 A8 1.94955 0.00000 -0.00000 0.00004 0.00004 1.94959 A9 1.99859 0.00000 0.00000 0.00007 0.00007 1.99866 A10 2.15961 -0.00000 -0.00000 -0.00008 -0.00008 2.15953 A11 2.12498 -0.00000 -0.00000 0.00001 0.00001 2.12499 A12 1.92421 0.00000 0.00000 0.00004 0.00004 1.92426 A13 2.21695 -0.00000 -0.00000 -0.00002 -0.00002 2.21693 A14 2.14201 -0.00000 -0.00000 -0.00002 -0.00002 2.14199 A15 1.92409 0.00000 0.00000 0.00002 0.00003 1.92412 A16 1.88819 -0.00000 -0.00000 0.00001 0.00001 1.88820 A17 1.90415 -0.00000 -0.00000 -0.00006 -0.00006 1.90409 A18 1.96314 -0.00000 -0.00000 -0.00007 -0.00007 1.96308 A19 1.87327 -0.00000 0.00000 0.00010 0.00010 1.87336 A20 1.91043 0.00000 -0.00000 -0.00001 -0.00001 1.91042 A21 1.97949 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00579 -0.00000 0.00000 -0.00001 -0.00001 2.00578 A23 2.00202 0.00000 0.00000 -0.00003 -0.00003 2.00199 A24 2.11736 0.00000 0.00000 -0.00001 -0.00001 2.11735 A25 2.10852 -0.00000 -0.00000 -0.00001 -0.00001 2.10851 A26 2.03196 0.00000 0.00000 0.00013 0.00013 2.03209 A27 2.14730 -0.00000 0.00000 0.00011 0.00011 2.14741 A28 1.94753 -0.00000 0.00000 -0.00001 -0.00001 1.94751 A29 2.07652 0.00000 -0.00000 -0.00011 -0.00011 2.07641 A30 2.10660 -0.00000 -0.00000 -0.00012 -0.00012 2.10648 A31 2.10011 0.00000 -0.00000 -0.00001 -0.00001 2.10010 A32 2.08540 -0.00000 -0.00000 -0.00002 -0.00002 2.08537 A33 2.09758 0.00000 0.00000 0.00003 0.00003 2.09762 A34 2.10968 -0.00000 -0.00000 0.00002 0.00002 2.10970 A35 2.07426 0.00000 0.00000 0.00003 0.00003 2.07429 A36 2.08172 0.00000 -0.00000 -0.00008 -0.00008 2.08164 A37 2.01753 0.00000 0.00000 0.00005 0.00005 2.01758 A38 2.06528 -0.00000 -0.00000 0.00001 0.00001 2.06529 A39 2.18090 -0.00000 -0.00000 -0.00005 -0.00005 2.18085 A40 2.15340 -0.00000 -0.00001 -0.00010 -0.00011 2.15329 A41 2.06066 -0.00000 -0.00000 -0.00002 -0.00003 2.06063 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.08498 0.00000 0.00000 0.00003 0.00003 2.08501 A44 2.18384 0.00000 0.00000 0.00004 0.00004 2.18389 A45 2.03214 -0.00000 -0.00000 -0.00000 -0.00001 2.03213 A46 2.12845 -0.00000 -0.00001 0.00002 0.00001 2.12846 A47 1.93509 0.00000 -0.00000 -0.00001 -0.00001 1.93509 A48 1.94949 0.00000 0.00000 0.00001 0.00001 1.94950 A49 1.99286 0.00000 0.00000 -0.00002 -0.00002 1.99284 A50 2.19238 0.00000 0.00000 -0.00002 -0.00001 2.19237 A51 2.09787 -0.00000 -0.00000 0.00004 0.00004 2.09791 A52 1.93215 0.00000 0.00000 0.00007 0.00007 1.93222 A53 2.10002 -0.00000 0.00000 0.00000 0.00001 2.10002 A54 2.25102 -0.00000 -0.00000 -0.00007 -0.00008 2.25094 A55 1.99650 -0.00000 -0.00000 -0.00006 -0.00006 1.99645 A56 2.07839 0.00000 0.00000 0.00007 0.00007 2.07846 A57 2.20828 0.00000 -0.00000 -0.00001 -0.00001 2.20826 A58 2.11658 -0.00000 -0.00000 -0.00001 -0.00001 2.11657 A59 2.08746 0.00000 0.00000 0.00004 0.00004 2.08750 A60 2.07914 -0.00000 -0.00000 -0.00003 -0.00003 2.07911 A61 2.10661 0.00000 -0.00000 0.00003 0.00002 2.10664 A62 2.10124 -0.00000 -0.00000 0.00004 0.00004 2.10128 A63 2.07532 0.00000 0.00000 -0.00006 -0.00006 2.07526 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00002 -0.00002 2.10226 A66 2.09380 -0.00000 0.00000 0.00002 0.00002 2.09382 A67 2.10001 0.00000 0.00000 -0.00002 -0.00002 2.09999 A68 2.09090 -0.00000 -0.00000 0.00001 0.00001 2.09091 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08731 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 0.00000 -0.00000 0.00002 0.00002 2.10619 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00001 2.07832 A75 2.09869 0.00000 0.00000 -0.00002 -0.00002 2.09867 A76 3.14167 0.00000 0.00001 0.00028 0.00029 3.14196 A77 3.14163 0.00000 0.00000 0.00010 0.00011 3.14173 D1 0.00861 -0.00000 -0.00000 -0.00001 -0.00001 0.00860 D2 3.13766 -0.00000 -0.00001 0.00006 0.00006 3.13772 D3 -0.00906 0.00000 0.00000 0.00007 0.00007 -0.00899 D4 3.13166 0.00000 -0.00000 0.00017 0.00017 3.13183 D5 -0.89806 -0.00000 -0.00000 -0.00004 -0.00004 -0.89810 D6 1.64437 -0.00000 0.00000 -0.00007 -0.00007 1.64430 D7 2.86392 0.00000 0.00001 0.00001 0.00002 2.86394 D8 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 0.00013 0.00013 3.13469 D10 0.00551 0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 -0.00000 0.00005 0.00005 -3.13129 D12 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D13 3.13372 0.00000 0.00001 0.00045 0.00046 3.13418 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00012 -0.00012 -3.13636 D16 -0.00283 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D17 3.13426 0.00000 0.00000 -0.00005 -0.00004 3.13422 D18 -3.13698 -0.00000 -0.00002 -0.00051 -0.00053 -3.13750 D19 0.00012 -0.00000 -0.00001 -0.00056 -0.00057 -0.00045 D20 -0.82761 -0.00000 -0.00002 -0.00036 -0.00038 -0.82799 D21 -2.98089 -0.00000 -0.00002 -0.00031 -0.00032 -2.98121 D22 1.22533 0.00000 -0.00002 -0.00027 -0.00028 1.22505 D23 2.30586 -0.00000 -0.00000 0.00019 0.00019 2.30606 D24 0.15259 -0.00000 -0.00000 0.00025 0.00025 0.15284 D25 -1.92438 0.00000 0.00000 0.00029 0.00029 -1.92409 D26 -0.00557 0.00000 0.00000 -0.00006 -0.00005 -0.00563 D27 -3.13537 0.00000 0.00001 -0.00012 -0.00012 -3.13548 D28 -0.00171 -0.00000 -0.00000 0.00011 0.00011 -0.00160 D29 -3.13782 -0.00000 -0.00001 0.00013 0.00012 -3.13771 D30 1.20781 0.00000 0.00000 -0.00004 -0.00004 1.20777 D31 -1.29198 0.00000 -0.00000 -0.00001 -0.00001 -1.29199 D32 -2.59606 -0.00000 -0.00000 -0.00010 -0.00011 -2.59616 D33 -2.96639 0.00000 0.00000 -0.00005 -0.00005 -2.96644 D34 0.81701 0.00000 0.00000 -0.00002 -0.00002 0.81699 D35 -0.48707 0.00000 -0.00000 -0.00011 -0.00011 -0.48718 D36 -0.86412 0.00000 0.00000 -0.00004 -0.00004 -0.86415 D37 2.91928 -0.00000 0.00000 -0.00001 -0.00001 2.91927 D38 1.61521 -0.00000 -0.00000 -0.00010 -0.00010 1.61510 D39 -0.03993 0.00000 0.00000 0.00020 0.00020 -0.03973 D40 -2.56012 -0.00000 -0.00001 -0.00020 -0.00021 -2.56033 D41 2.45095 0.00000 0.00001 0.00017 0.00018 2.45112 D42 -0.06924 0.00000 -0.00001 -0.00023 -0.00024 -0.06947 D43 0.07408 -0.00000 -0.00001 -0.00007 -0.00008 0.07399 D44 2.66947 -0.00000 -0.00000 0.00002 0.00002 2.66949 D45 -2.39734 -0.00000 -0.00001 -0.00002 -0.00003 -2.39737 D46 0.19805 0.00000 0.00000 0.00007 0.00007 0.19813 D47 -2.87007 -0.00000 -0.00001 -0.00059 -0.00060 -2.87067 D48 0.28660 -0.00000 -0.00001 -0.00052 -0.00053 0.28607 D49 -0.28106 -0.00000 -0.00000 -0.00020 -0.00020 -0.28126 D50 2.87560 0.00000 0.00000 -0.00013 -0.00013 2.87547 D51 2.29943 -0.00000 -0.00001 -0.00063 -0.00064 2.29879 D52 -0.82709 -0.00000 -0.00001 -0.00056 -0.00057 -0.82765 D53 0.06212 0.00000 0.00001 0.00053 0.00054 0.06266 D54 3.06652 0.00000 0.00001 0.00056 0.00057 3.06709 D55 -2.48426 0.00000 0.00000 0.00010 0.00010 -2.48416 D56 0.52014 -0.00000 0.00000 0.00013 0.00013 0.52027 D57 1.22941 -0.00000 0.00001 0.00054 0.00055 1.22995 D58 -2.04938 -0.00000 0.00001 0.00057 0.00058 -2.04880 D59 -0.20650 -0.00000 -0.00000 0.00023 0.00023 -0.20627 D60 -2.55851 -0.00000 0.00000 0.00021 0.00021 -2.55830 D61 2.32195 -0.00000 -0.00001 -0.00020 -0.00022 2.32174 D62 -0.03006 -0.00000 -0.00001 -0.00022 -0.00023 -0.03030 D63 3.13396 0.00000 0.00000 0.00017 0.00018 3.13413 D64 -0.21000 -0.00000 -0.00000 0.00006 0.00006 -0.20995 D65 -0.02282 0.00000 0.00000 0.00010 0.00010 -0.02271 D66 2.91641 -0.00000 -0.00001 -0.00001 -0.00001 2.91639 D67 -2.83375 -0.00000 0.00000 0.00011 0.00011 -2.83365 D68 0.50801 -0.00000 -0.00000 0.00008 0.00008 0.50809 D69 0.50608 0.00000 0.00001 0.00022 0.00022 0.50630 D70 -2.43535 0.00000 0.00001 0.00019 0.00020 -2.43515 D71 -0.27034 -0.00000 -0.00001 -0.00032 -0.00033 -0.27066 D72 2.65606 -0.00000 -0.00001 -0.00028 -0.00029 2.65577 D73 2.74673 -0.00000 0.00001 0.00016 0.00017 2.74690 D74 -0.25210 0.00000 0.00000 0.00013 0.00014 -0.25196 D75 -0.11274 0.00000 0.00002 -0.00001 0.00001 -0.11273 D76 3.01561 0.00000 0.00001 0.00007 0.00008 3.01569 D77 1.20683 0.00000 0.00001 -0.00010 -0.00009 1.20673 D78 -1.94800 0.00000 0.00001 -0.00003 -0.00002 -1.94803 D79 -2.73003 -0.00000 0.00001 -0.00009 -0.00008 -2.73011 D80 0.39832 -0.00000 0.00000 -0.00002 -0.00001 0.39831 D81 0.00815 0.00000 0.00000 -0.00012 -0.00012 0.00803 D82 -3.13940 0.00000 0.00001 -0.00013 -0.00012 -3.13952 D83 -3.13248 -0.00000 0.00000 -0.00023 -0.00023 -3.13271 D84 0.00316 0.00000 0.00001 -0.00024 -0.00023 0.00292 D85 -3.06014 0.00000 0.00004 -0.00142 -0.00137 -3.06151 D86 0.08278 0.00000 0.00004 -0.00131 -0.00127 0.08151 D87 0.08766 0.00000 0.00004 -0.00140 -0.00137 0.08629 D88 -3.05260 -0.00000 0.00003 -0.00130 -0.00127 -3.05387 D89 -3.13543 -0.00000 -0.00001 0.00001 -0.00000 -3.13543 D90 0.01179 -0.00000 -0.00000 -0.00014 -0.00014 0.01165 D91 0.00484 -0.00000 -0.00000 -0.00010 -0.00010 0.00474 D92 -3.13112 0.00000 0.00001 -0.00025 -0.00024 -3.13137 D93 3.13653 0.00000 0.00001 -0.00004 -0.00003 3.13650 D94 -0.00395 0.00000 0.00000 -0.00006 -0.00006 -0.00400 D95 -0.00376 0.00000 0.00000 0.00006 0.00007 -0.00370 D96 3.13894 -0.00000 -0.00000 0.00004 0.00004 3.13898 D97 -0.00246 -0.00000 -0.00000 0.00010 0.00010 -0.00237 D98 -3.14136 0.00000 0.00000 -0.00005 -0.00004 -3.14140 D99 3.13358 -0.00000 -0.00001 0.00024 0.00024 3.13382 D100 -0.00532 -0.00000 -0.00000 0.00010 0.00010 -0.00522 D101 -0.00103 0.00000 0.00000 -0.00006 -0.00006 -0.00109 D102 -3.14106 0.00000 0.00000 -0.00009 -0.00008 -3.14114 D103 3.13788 -0.00000 -0.00000 0.00008 0.00008 3.13796 D104 -0.00215 0.00000 0.00000 0.00006 0.00006 -0.00209 D105 0.00209 -0.00000 0.00000 0.00002 0.00002 0.00211 D106 -3.14067 0.00000 0.00000 0.00003 0.00003 -3.14063 D107 -3.14107 -0.00000 -0.00000 0.00005 0.00005 -3.14102 D108 -0.00064 0.00000 -0.00000 0.00006 0.00006 -0.00058 D109 0.00034 -0.00000 -0.00000 -0.00003 -0.00003 0.00031 D110 3.14080 0.00000 0.00000 -0.00001 -0.00000 3.14080 D111 -3.14008 -0.00000 -0.00000 -0.00003 -0.00004 -3.14012 D112 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004728 0.000006 NO RMS Displacement 0.000933 0.000004 NO Predicted change in Energy=-1.588798D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647456 5.300858 7.296952 2 9 0 -1.112387 7.920581 3.844288 3 9 0 3.887854 9.620490 3.883079 4 8 0 3.115611 5.624590 4.903693 5 1 0 3.257471 5.387681 3.965545 6 7 0 5.256354 7.457119 0.949703 7 7 0 4.349749 6.053259 2.457713 8 7 0 4.951074 7.088927 3.081657 9 7 0 2.054563 7.542720 8.479279 10 7 0 -0.391560 9.413881 15.446173 11 6 0 4.556057 6.320018 1.180663 12 6 0 5.483116 7.915081 2.169205 13 6 0 4.939535 7.174116 4.534066 14 6 0 3.539933 6.927194 5.063080 15 6 0 2.419423 8.005236 4.927231 16 6 0 1.063523 7.508866 4.595555 17 6 0 0.116697 8.359555 4.155961 18 6 0 0.345011 9.790886 4.257895 19 6 0 1.632534 10.179804 4.203315 20 6 0 2.658241 9.344406 4.365247 21 6 0 3.075664 7.577936 6.296466 22 6 0 2.296618 6.917854 7.364795 23 6 0 1.009746 5.522512 8.872411 24 6 0 1.324172 6.765038 9.351228 25 6 0 0.953494 7.318400 10.667546 26 6 0 0.294596 6.536548 11.625949 27 6 0 -0.054556 7.070505 12.855975 28 6 0 0.257456 8.404807 13.144041 29 6 0 0.918673 9.195586 12.198147 30 6 0 1.262173 8.650870 10.969865 31 6 0 -0.102204 8.963565 14.419271 32 1 0 4.188460 5.672399 0.397965 33 1 0 6.010506 8.819181 2.436925 34 1 0 0.834731 6.457978 4.722738 35 1 0 -0.486368 10.426629 4.557357 36 1 0 3.702741 8.372136 6.689299 37 1 0 0.446063 4.733685 9.348498 38 1 0 0.054129 5.499863 11.417239 39 1 0 -0.564020 6.461957 13.594432 40 1 0 1.158049 10.227767 12.428047 41 1 0 1.773717 9.253893 10.229353 42 1 0 5.325775 8.149200 4.819799 43 1 0 5.585129 6.392425 4.943356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138148 0.000000 3 F 5.944168 5.281440 0.000000 4 O 2.826300 4.926446 4.195859 0.000000 5 H 3.701076 5.052320 4.280288 0.977943 0.000000 6 N 7.613224 7.011011 3.893285 4.855407 4.168142 7 N 5.593455 5.936700 3.869129 2.773026 1.977277 8 N 5.646220 6.167561 2.860337 2.972041 2.558084 9 N 2.567017 5.626321 5.366856 4.194026 5.144412 10 N 9.353306 11.719781 12.331310 11.738946 12.701596 11 C 6.848915 6.464360 4.317716 4.052093 3.211097 12 C 6.916664 6.804895 2.896661 4.281221 3.816816 13 C 4.688328 6.136673 2.741271 2.421643 2.518711 14 C 3.349123 4.910840 2.960962 1.379213 1.911667 15 C 3.677659 3.695080 2.419833 2.480464 2.911831 16 C 3.537488 2.338481 3.597697 2.802947 3.116047 17 C 4.643777 1.341822 3.985731 4.127059 4.328135 18 C 5.576072 2.406890 3.566687 5.044928 5.287353 19 C 5.777103 3.573174 2.345603 4.841489 5.065708 20 C 5.095769 4.064026 1.349318 3.786309 4.021755 21 C 2.868072 4.865219 3.264371 2.399369 3.203665 22 C 1.743757 5.002074 4.686003 2.898327 3.849619 23 C 1.714022 5.961225 7.068972 4.493974 5.398868 24 C 2.543301 6.131760 6.680324 4.928533 5.885605 25 C 3.989105 7.154532 7.742034 6.384806 7.345258 26 C 4.700784 8.028037 9.076025 7.347007 8.293390 27 C 6.077107 9.113295 10.127087 8.682132 9.635412 28 C 6.764247 9.412564 10.021133 9.154343 10.116716 29 C 6.302518 8.691248 8.839510 8.413537 9.367276 30 C 4.986111 7.546237 7.619508 7.027947 7.980608 31 C 8.197814 10.674201 11.285543 10.585335 11.547934 32 H 7.361438 6.710473 5.274828 4.631941 3.698031 33 H 7.418536 7.315993 2.690560 4.966969 4.657368 34 H 2.937010 2.588851 4.475274 2.435096 2.754731 35 H 6.191294 2.679673 4.498703 6.012801 6.305361 36 H 3.745155 5.611011 3.076935 3.328982 4.064982 37 H 2.444150 6.548389 8.099235 5.260845 6.108020 38 H 4.422110 8.035560 9.404285 7.198229 8.111827 39 H 6.774734 9.873884 11.140282 9.474693 10.415053 40 H 7.130363 9.173816 8.990945 9.035330 9.972359 41 H 4.923556 7.132768 6.699191 6.582946 7.508956 42 H 5.270614 6.515659 2.260477 3.356414 3.554380 43 H 4.715528 6.957005 3.798070 2.586438 2.717281 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184946 1.350374 0.000000 9 N 8.182500 6.614048 6.142477 0.000000 10 N 15.680417 14.229332 13.668592 7.617242 0.000000 11 C 1.355270 1.320825 2.088310 7.811675 15.412841 12 C 1.322247 2.198668 1.340957 7.191012 14.595756 13 C 3.609449 2.432162 1.454951 4.901391 12.349542 14 C 4.488518 2.864874 2.437933 3.775660 11.377560 15 C 4.916232 3.692545 3.264203 3.600568 10.978800 16 C 5.556505 4.181919 4.193005 4.008318 11.112256 17 C 6.124586 5.110946 5.112712 4.807662 11.350718 18 C 6.364895 5.766145 5.468083 5.079065 11.218834 19 C 5.579523 5.240110 4.671653 5.041447 11.449255 20 C 4.688069 4.163116 3.462928 4.531639 11.493173 21 C 5.775628 4.322495 3.753837 2.410095 9.955374 22 C 7.085496 5.389093 5.041892 1.300432 8.874972 23 C 9.194873 7.251597 7.177782 2.308124 7.766644 24 C 9.301971 7.561832 7.250300 1.377881 6.863560 25 C 10.628750 8.974213 8.577822 2.459916 5.388458 26 C 11.808841 10.036652 9.746427 3.743180 4.831559 27 C 13.042797 11.338278 10.981528 4.881275 3.509146 28 C 13.213213 11.682220 11.180929 5.072750 2.596009 29 C 12.180527 10.794561 10.188653 4.225185 3.509136 30 C 10.852749 9.420055 8.847117 2.838819 4.832634 31 C 14.574389 13.090785 12.553541 6.477188 1.158032 32 H 2.151752 2.100864 3.128952 8.565002 16.168607 33 H 2.153088 3.226279 2.128815 7.334090 14.511398 34 H 5.897866 4.201129 4.476106 4.095883 11.190764 35 H 7.403514 6.850029 6.548567 5.491333 10.936222 36 H 6.016140 4.868484 4.027412 2.570690 9.722724 37 H 10.054638 8.028883 8.069423 3.351641 7.732237 38 H 11.851722 9.951468 9.797302 4.099587 5.634757 39 H 13.955510 12.179436 11.888137 5.847206 3.488917 40 H 12.498999 11.270361 10.563823 4.858599 3.488951 41 H 10.073186 8.790813 8.116171 2.463686 5.650595 42 H 3.932103 3.305306 2.070197 4.945750 12.132896 43 H 4.146195 2.796359 2.086400 5.127457 12.456290 11 12 13 14 15 11 C 0.000000 12 C 2.093056 0.000000 13 C 3.481645 2.537140 0.000000 14 C 4.058859 3.623037 1.516480 0.000000 15 C 4.630543 4.123232 2.682592 1.560824 0.000000 16 C 5.027191 5.058161 3.890926 2.586412 1.481505 17 C 5.720142 5.739617 4.980762 3.820087 2.454169 18 C 6.264917 5.855031 5.294658 4.365384 2.817755 19 C 5.708008 4.908519 4.481051 3.867407 2.423220 20 C 4.784371 3.852985 3.153246 2.665945 1.471814 21 C 5.472236 4.789966 2.596756 1.469780 1.577353 22 C 6.611048 6.175952 3.881199 2.616068 2.671928 23 C 8.507369 8.406450 6.082127 4.783929 4.869862 24 C 8.797798 8.378596 6.036824 4.829504 4.723285 25 C 10.196871 9.648591 7.316346 6.184881 5.964220 26 C 11.283214 10.874332 8.501573 7.331852 7.179468 27 C 12.575130 12.065909 9.705970 8.583129 8.358187 28 C 12.882032 12.165294 9.877658 8.846464 8.505865 29 C 11.953426 11.092948 8.887733 7.932577 7.519003 30 C 10.588249 9.788225 7.557995 6.561201 6.186234 31 C 14.281054 13.504046 11.240042 10.244525 9.867920 32 H 1.080349 3.137364 4.463922 4.874259 5.393132 33 H 3.152687 1.080375 2.872494 4.071860 4.445223 34 H 5.139416 5.500106 4.171075 2.766607 2.224202 35 H 7.327508 6.902600 6.326121 5.358442 3.800471 36 H 5.940068 4.879538 2.758612 2.181502 2.210522 37 H 9.280196 9.329278 7.023229 5.722615 5.843356 38 H 11.212827 10.992420 8.605137 7.386707 7.347906 39 H 13.428961 13.008275 10.624806 9.478546 9.295322 40 H 12.382270 11.370952 9.270348 8.414861 7.924201 41 H 9.910996 8.973185 6.839896 5.934933 5.485306 42 H 4.145079 2.665561 1.087020 2.177548 2.911898 43 H 3.901550 3.166197 1.093320 2.117342 3.552901 16 17 18 19 20 16 C 0.000000 17 C 1.346622 0.000000 18 C 2.416172 1.453006 0.000000 19 C 2.758900 2.369242 1.346087 0.000000 20 C 2.442411 2.733711 2.358368 1.332736 0.000000 21 C 2.635637 3.734725 4.063174 3.637805 2.650333 22 C 3.088447 4.138498 4.660034 4.590891 3.875076 23 C 4.715929 5.575952 6.320969 6.624099 6.135058 24 C 4.820543 5.566981 6.004711 6.185202 5.769998 25 C 6.075974 6.647177 6.896889 7.101761 6.835922 26 C 7.138843 7.691275 8.054904 8.376090 8.135642 27 C 8.347263 8.796659 9.027021 9.347863 9.199041 28 C 8.633022 8.989296 8.994025 9.218354 9.149527 29 C 7.788800 8.125199 7.983174 8.086755 8.025120 30 C 6.478846 6.915653 6.869597 6.947014 6.786086 31 C 9.999023 10.283398 10.204805 10.433327 10.433048 32 H 5.545955 6.158133 6.828843 6.428853 5.618233 33 H 5.554211 6.156568 6.029758 4.913051 3.902816 34 H 1.083000 2.110167 3.400615 3.841650 3.432849 35 H 3.304083 2.190343 1.088595 2.162409 3.331168 36 H 3.477710 4.390634 4.381658 3.705879 2.727179 37 H 5.538353 6.341755 7.176332 7.585567 7.140397 38 H 7.182641 7.804352 8.351868 8.742648 8.443488 39 H 9.204601 9.651372 9.953845 10.336358 10.191630 40 H 8.291519 8.544123 8.222122 8.238547 8.248615 41 H 5.940469 6.358588 6.163431 6.098392 5.931131 42 H 4.315913 5.255418 5.274360 4.259511 2.958188 43 H 4.670367 5.864583 6.283170 5.524030 4.197031 21 22 23 24 25 21 C 0.000000 22 C 1.477819 0.000000 23 C 3.889509 2.424031 0.000000 24 C 3.613876 2.216962 1.368211 0.000000 25 C 4.865933 3.587839 2.539860 1.475231 0.000000 26 C 6.101001 4.723443 3.020212 2.507307 1.401418 27 C 7.285803 5.975314 4.404294 3.778552 2.422155 28 C 7.450859 6.306259 5.207724 4.267570 2.792450 29 C 6.488392 5.517978 4.955834 3.765228 2.422350 30 C 5.126460 4.131579 3.774872 2.485999 1.400769 31 C 8.831692 7.726896 6.621552 5.705536 4.230427 32 H 6.297754 7.325773 9.052233 9.463558 10.892136 33 H 5.005002 6.456928 8.791537 8.601676 9.775932 34 H 2.958498 3.054352 4.257406 4.664414 6.007926 35 H 4.881355 5.285663 6.701374 6.298135 7.004906 36 H 1.085493 2.132700 4.487600 3.914871 4.949259 37 H 4.931477 3.482848 1.080114 2.213025 2.945866 38 H 6.298442 4.843734 2.718431 2.735338 2.162862 39 H 8.231222 6.870187 5.065252 4.654235 3.406318 40 H 6.949470 6.155354 5.899489 4.635181 3.406703 41 H 4.468948 3.733122 4.043285 2.677237 2.147304 42 H 2.751343 4.143550 6.476980 6.201821 7.348689 43 H 3.087678 4.117492 6.093303 6.141981 7.421309 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407566 1.400248 0.000000 29 C 2.790585 2.428144 1.399020 0.000000 30 C 2.415990 2.790831 2.407706 1.386862 0.000000 31 C 3.721628 2.455574 1.437977 2.455488 3.722595 32 H 11.915392 13.234799 13.615481 12.741611 11.366596 33 H 11.059847 12.181932 12.161893 11.015893 9.766579 34 H 6.924755 8.204606 8.662663 7.961362 6.634611 35 H 8.106024 8.961981 8.852807 7.865830 6.879751 36 H 6.273383 7.337534 7.316744 6.227078 4.935312 37 H 2.908615 4.244260 5.283830 5.315301 4.317314 38 H 1.084481 2.132766 3.385540 3.875000 3.404167 39 H 2.148886 1.084068 2.156928 3.408918 3.874877 40 H 3.874791 3.409081 2.155667 1.084229 2.150289 41 H 3.394443 3.874133 3.393435 2.147242 1.083361 42 H 8.616095 9.730965 9.749165 8.657800 7.388359 43 H 8.524526 9.740399 9.984238 9.070033 7.752891 31 32 33 34 35 31 C 0.000000 32 H 15.027928 0.000000 33 H 13.452238 4.168867 0.000000 34 H 10.058756 5.528861 6.130977 0.000000 35 H 9.977249 7.858579 7.020648 4.186030 0.000000 36 H 8.635963 6.863337 4.858840 3.969489 5.129791 37 H 6.626102 9.746731 9.768529 4.951959 7.498939 38 H 4.586270 11.770593 11.275742 6.807618 8.463046 39 H 2.674262 14.048353 13.163239 8.981284 9.868808 40 H 2.674214 13.215811 11.196115 8.584150 8.043098 41 H 4.599868 10.738449 8.880389 6.246731 6.217302 42 H 11.057849 5.194290 2.568233 4.799909 6.247925 43 H 11.346783 4.809335 3.514582 4.755969 7.299786 36 37 38 39 40 36 H 0.000000 37 H 5.560181 0.000000 38 H 6.626894 2.240610 0.000000 39 H 8.338758 4.694161 2.459248 0.000000 40 H 6.546147 6.338414 4.959178 4.302011 0.000000 41 H 4.126816 4.792792 4.296603 4.958193 2.482284 42 H 2.485754 7.482410 8.850732 10.701900 8.920528 43 H 3.242060 6.968981 8.561529 10.614046 9.504182 41 42 43 41 H 0.000000 42 H 6.565116 0.000000 43 H 7.117346 1.780109 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277856 0.0637782 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3891632234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.000951 -0.000783 0.000569 Rot= 1.000000 0.000017 -0.000008 -0.000041 Ang= 0.01 deg. B after Tr= 0.000877 -0.000732 0.000538 Rot= 1.000000 0.000016 -0.000008 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1952 68. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1789 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374052 A.U. after 7 cycles NFock= 7 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 0.000011088 0.000014006 -0.000000269 2 9 0.000003158 0.000002827 -0.000003891 3 9 0.000006634 -0.000000811 -0.000002772 4 8 -0.000000613 -0.000002720 -0.000011144 5 1 0.000000892 -0.000002507 0.000006412 6 7 -0.000016185 -0.000012550 0.000029332 7 7 0.000006175 0.000004457 -0.000003121 8 7 0.000006864 0.000005239 0.000009115 9 7 -0.000002113 0.000015361 0.000001203 10 7 -0.000008923 -0.000012178 0.000002710 11 6 0.000001382 -0.000008647 -0.000038875 12 6 0.000010302 0.000023438 0.000011560 13 6 -0.000000530 0.000010249 -0.000006949 14 6 0.000005354 -0.000017521 -0.000002835 15 6 -0.000006719 0.000015992 0.000020263 16 6 -0.000012254 -0.000006437 -0.000009237 17 6 0.000010324 -0.000001196 0.000016655 18 6 -0.000002779 0.000016722 -0.000008117 19 6 -0.000017663 -0.000015433 0.000016042 20 6 0.000015902 0.000007912 -0.000009282 21 6 0.000004174 0.000003125 -0.000007568 22 6 -0.000010209 -0.000015577 0.000001862 23 6 -0.000013656 -0.000012920 0.000010159 24 6 0.000010941 -0.000000823 -0.000013344 25 6 -0.000002925 -0.000003078 -0.000003135 26 6 -0.000006268 -0.000010367 0.000009832 27 6 -0.000004167 0.000003348 -0.000008659 28 6 -0.000006648 -0.000009536 0.000010654 29 6 -0.000002660 -0.000005812 0.000002282 30 6 0.000004348 0.000003152 0.000007332 31 6 0.000021251 0.000008350 -0.000016712 32 1 -0.000008527 0.000001105 -0.000000594 33 1 0.000001567 -0.000001874 0.000001590 34 1 -0.000001934 0.000005147 0.000000769 35 1 0.000001141 -0.000003255 -0.000004755 36 1 0.000001591 0.000004146 0.000002941 37 1 -0.000003381 -0.000007546 -0.000005568 38 1 0.000004158 0.000000441 -0.000001907 39 1 0.000001030 -0.000001505 0.000000285 40 1 -0.000002022 -0.000003645 -0.000000245 41 1 0.000002763 0.000002806 -0.000005061 42 1 0.000005277 0.000007760 -0.000001418 43 1 -0.000006141 0.000000354 0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038875 RMS 0.000009494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027062 RMS 0.000006050 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= 3.70D-08 DEPred=-1.59D-09 R=-2.33D+01 Trust test=-2.33D+01 RLast= 3.56D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00020 0.00154 0.00230 0.00315 0.00646 Eigenvalues --- 0.00964 0.01145 0.01275 0.01498 0.01515 Eigenvalues --- 0.01748 0.01828 0.01830 0.01987 0.02024 Eigenvalues --- 0.02073 0.02099 0.02140 0.02161 0.02181 Eigenvalues --- 0.02184 0.02204 0.02211 0.02262 0.02338 Eigenvalues --- 0.02423 0.02489 0.02555 0.02698 0.02844 Eigenvalues --- 0.03041 0.03645 0.03916 0.04978 0.05584 Eigenvalues --- 0.05743 0.05887 0.06609 0.06657 0.06954 Eigenvalues --- 0.07355 0.08259 0.08971 0.10144 0.12410 Eigenvalues --- 0.12877 0.13089 0.14660 0.15408 0.15676 Eigenvalues --- 0.15865 0.15956 0.16004 0.16034 0.16097 Eigenvalues --- 0.16301 0.17141 0.17710 0.18605 0.19930 Eigenvalues --- 0.21688 0.22004 0.22528 0.22813 0.23150 Eigenvalues --- 0.23861 0.23942 0.24526 0.24617 0.24870 Eigenvalues --- 0.25128 0.25926 0.26816 0.27545 0.28714 Eigenvalues --- 0.29249 0.29931 0.30395 0.32127 0.32457 Eigenvalues --- 0.33006 0.33307 0.33710 0.34305 0.34933 Eigenvalues --- 0.34997 0.35139 0.35249 0.35388 0.35448 Eigenvalues --- 0.35499 0.35601 0.35771 0.35878 0.36069 Eigenvalues --- 0.36145 0.36754 0.38680 0.40137 0.41809 Eigenvalues --- 0.42650 0.43218 0.43808 0.45843 0.45913 Eigenvalues --- 0.46219 0.47281 0.47829 0.48580 0.49198 Eigenvalues --- 0.49733 0.50826 0.52014 0.52237 0.52779 Eigenvalues --- 0.54175 0.54539 0.56494 0.59457 0.61024 Eigenvalues --- 0.64655 0.68121 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.60995366D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01584 1.65033 -0.66617 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092154 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 -0.00001 -0.00007 -0.00000 -0.00007 3.29515 R2 3.23903 0.00000 0.00003 0.00000 0.00004 3.23907 R3 2.53568 -0.00000 0.00001 -0.00000 0.00001 2.53568 R4 2.54984 0.00001 0.00000 0.00001 0.00001 2.54985 R5 1.84804 -0.00001 -0.00000 -0.00000 -0.00001 1.84804 R6 2.60634 0.00001 -0.00002 0.00000 -0.00002 2.60632 R7 2.56109 -0.00001 -0.00003 -0.00000 -0.00003 2.56106 R8 2.49868 0.00001 -0.00000 0.00000 -0.00000 2.49868 R9 2.55184 0.00002 0.00001 -0.00000 0.00001 2.55185 R10 2.49600 0.00001 0.00003 0.00000 0.00003 2.49602 R11 2.53404 -0.00001 -0.00001 0.00000 -0.00000 2.53404 R12 2.74946 -0.00001 -0.00002 -0.00000 -0.00002 2.74944 R13 2.45746 -0.00001 0.00001 0.00000 0.00001 2.45747 R14 2.60382 -0.00000 -0.00001 -0.00000 -0.00001 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04156 0.00000 0.00001 -0.00000 0.00001 2.04157 R17 2.04161 -0.00000 -0.00001 -0.00000 -0.00001 2.04160 R18 2.86573 -0.00000 0.00001 -0.00000 0.00001 2.86574 R19 2.05417 0.00001 0.00001 0.00000 0.00002 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06607 R21 2.94953 0.00001 0.00018 -0.00000 0.00018 2.94971 R22 2.77748 -0.00000 -0.00001 -0.00002 -0.00002 2.77746 R23 2.79964 0.00001 0.00002 -0.00001 0.00001 2.79965 R24 2.78132 0.00000 0.00001 -0.00000 0.00001 2.78133 R25 2.98077 -0.00000 -0.00011 0.00002 -0.00010 2.98067 R26 2.54475 -0.00001 -0.00001 -0.00000 -0.00001 2.54474 R27 2.04657 -0.00000 -0.00001 0.00000 -0.00001 2.04656 R28 2.74578 -0.00000 -0.00001 -0.00001 -0.00002 2.74576 R29 2.54374 -0.00001 -0.00002 0.00000 -0.00002 2.54371 R30 2.05715 -0.00000 -0.00001 -0.00001 -0.00002 2.05712 R31 2.51851 0.00001 0.00000 0.00002 0.00002 2.51853 R32 2.79267 -0.00000 0.00002 0.00000 0.00002 2.79269 R33 2.05129 0.00000 0.00001 0.00000 0.00002 2.05130 R34 2.58554 0.00001 0.00002 0.00000 0.00002 2.58556 R35 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R36 2.78778 -0.00000 -0.00001 0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00001 0.00000 0.00001 2.64831 R38 2.64707 0.00001 0.00001 0.00000 0.00001 2.64708 R39 2.61847 -0.00000 -0.00001 0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00001 -0.00001 -0.00001 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64377 -0.00001 -0.00001 -0.00000 -0.00001 2.64375 R44 2.71738 -0.00002 -0.00004 -0.00000 -0.00004 2.71734 R45 2.62079 -0.00001 -0.00002 0.00000 -0.00001 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00001 2.04889 R47 2.04726 0.00001 0.00002 0.00000 0.00002 2.04728 A1 1.55363 0.00001 0.00003 -0.00000 0.00003 1.55365 A2 1.87028 0.00001 0.00001 0.00001 0.00002 1.87031 A3 1.79470 0.00003 0.00008 -0.00001 0.00007 1.79477 A4 1.79496 0.00001 0.00004 -0.00001 0.00003 1.79498 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09742 0.00001 0.00003 0.00001 0.00004 2.09746 A7 2.27357 -0.00001 -0.00004 -0.00001 -0.00005 2.27352 A8 1.94959 -0.00001 -0.00004 -0.00000 -0.00004 1.94955 A9 1.99866 -0.00003 -0.00007 0.00001 -0.00006 1.99860 A10 2.15953 0.00002 0.00008 -0.00000 0.00008 2.15961 A11 2.12499 0.00001 -0.00001 -0.00001 -0.00002 2.12497 A12 1.92426 -0.00001 -0.00005 0.00001 -0.00004 1.92422 A13 2.21693 0.00001 0.00002 -0.00000 0.00002 2.21695 A14 2.14199 0.00001 0.00002 -0.00000 0.00002 2.14201 A15 1.92412 -0.00001 -0.00003 0.00003 -0.00000 1.92412 A16 1.88820 -0.00000 -0.00001 -0.00001 -0.00002 1.88818 A17 1.90409 0.00001 0.00007 -0.00001 0.00006 1.90414 A18 1.96308 0.00001 0.00007 0.00000 0.00007 1.96315 A19 1.87336 -0.00000 -0.00010 -0.00001 -0.00011 1.87325 A20 1.91042 -0.00000 0.00001 -0.00000 0.00001 1.91043 A21 1.97949 0.00000 -0.00000 -0.00001 -0.00001 1.97948 A22 2.00578 0.00000 0.00001 0.00001 0.00002 2.00580 A23 2.00199 0.00000 0.00003 0.00000 0.00003 2.00202 A24 2.11735 -0.00000 0.00001 0.00001 0.00002 2.11736 A25 2.10851 -0.00000 0.00001 -0.00002 -0.00001 2.10851 A26 2.03209 -0.00000 -0.00013 0.00000 -0.00013 2.03196 A27 2.14741 -0.00000 -0.00011 0.00000 -0.00011 2.14730 A28 1.94751 -0.00000 0.00001 0.00000 0.00002 1.94753 A29 2.07641 0.00000 0.00011 -0.00000 0.00011 2.07652 A30 2.10648 0.00000 0.00012 -0.00001 0.00012 2.10659 A31 2.10010 -0.00000 0.00001 -0.00001 0.00000 2.10010 A32 2.08537 0.00000 0.00003 -0.00000 0.00002 2.08539 A33 2.09762 -0.00000 -0.00003 0.00001 -0.00003 2.09759 A34 2.10970 -0.00000 -0.00002 -0.00001 -0.00003 2.10967 A35 2.07429 -0.00001 -0.00003 0.00000 -0.00003 2.07426 A36 2.08164 0.00001 0.00008 0.00000 0.00008 2.08172 A37 2.01758 -0.00001 -0.00005 0.00001 -0.00005 2.01753 A38 2.06529 0.00000 -0.00001 -0.00000 -0.00001 2.06528 A39 2.18085 0.00001 0.00005 -0.00000 0.00005 2.18090 A40 2.15329 0.00001 0.00012 -0.00002 0.00010 2.15339 A41 2.06063 0.00000 0.00003 -0.00001 0.00002 2.06065 A42 2.12901 0.00001 -0.00000 0.00000 0.00000 2.12901 A43 2.08501 -0.00001 -0.00003 0.00000 -0.00003 2.08499 A44 2.18389 -0.00000 -0.00005 0.00002 -0.00003 2.18386 A45 2.03213 0.00000 0.00001 -0.00001 -0.00000 2.03213 A46 2.12846 -0.00000 -0.00001 -0.00005 -0.00005 2.12841 A47 1.93509 -0.00000 0.00001 -0.00000 0.00001 1.93509 A48 1.94950 0.00000 -0.00001 0.00002 0.00001 1.94951 A49 1.99284 0.00001 0.00002 0.00000 0.00002 1.99286 A50 2.19237 0.00000 0.00001 0.00001 0.00002 2.19239 A51 2.09791 -0.00001 -0.00003 -0.00001 -0.00005 2.09786 A52 1.93222 -0.00002 -0.00007 -0.00000 -0.00007 1.93215 A53 2.10002 0.00000 -0.00001 -0.00000 -0.00001 2.10001 A54 2.25094 0.00002 0.00008 0.00000 0.00008 2.25102 A55 1.99645 0.00001 0.00006 0.00000 0.00006 1.99651 A56 2.07846 -0.00002 -0.00007 -0.00001 -0.00007 2.07838 A57 2.20826 0.00001 0.00001 0.00001 0.00002 2.20828 A58 2.11657 0.00001 0.00001 0.00000 0.00001 2.11658 A59 2.08750 -0.00001 -0.00004 -0.00000 -0.00004 2.08746 A60 2.07911 0.00000 0.00003 0.00000 0.00003 2.07914 A61 2.10664 -0.00001 -0.00002 -0.00000 -0.00003 2.10661 A62 2.10128 0.00000 -0.00003 -0.00001 -0.00004 2.10124 A63 2.07526 0.00001 0.00006 0.00001 0.00007 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10226 0.00000 0.00002 0.00000 0.00002 2.10227 A66 2.09382 -0.00000 -0.00002 -0.00000 -0.00002 2.09380 A67 2.09999 0.00000 0.00001 0.00000 0.00002 2.10001 A68 2.09091 0.00000 -0.00001 -0.00000 -0.00002 2.09090 A69 2.09228 -0.00001 -0.00000 0.00000 -0.00000 2.09228 A70 2.08731 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10252 A73 2.10619 -0.00000 -0.00002 -0.00000 -0.00002 2.10617 A74 2.07832 0.00000 0.00001 -0.00000 0.00000 2.07832 A75 2.09867 0.00000 0.00002 0.00000 0.00002 2.09869 A76 3.14196 -0.00002 -0.00030 0.00002 -0.00028 3.14168 A77 3.14173 -0.00001 -0.00011 0.00001 -0.00010 3.14163 D1 0.00860 0.00000 0.00001 -0.00001 -0.00000 0.00860 D2 3.13772 -0.00000 -0.00005 -0.00004 -0.00009 3.13763 D3 -0.00899 -0.00000 -0.00007 0.00000 -0.00007 -0.00906 D4 3.13183 -0.00000 -0.00017 0.00001 -0.00015 3.13168 D5 -0.89810 0.00000 0.00004 -0.00001 0.00003 -0.89807 D6 1.64430 0.00000 0.00007 0.00001 0.00008 1.64438 D7 2.86394 0.00000 -0.00002 0.00003 0.00001 2.86394 D8 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13469 -0.00000 -0.00012 -0.00002 -0.00014 3.13455 D10 0.00551 -0.00000 -0.00000 0.00001 0.00001 0.00552 D11 -3.13129 0.00000 -0.00004 -0.00003 -0.00008 -3.13137 D12 -0.00131 -0.00000 0.00000 0.00001 0.00001 -0.00129 D13 3.13418 -0.00001 -0.00046 0.00001 -0.00045 3.13373 D14 0.00508 0.00000 -0.00000 -0.00000 -0.00001 0.00507 D15 -3.13636 0.00001 0.00012 0.00001 0.00013 -3.13622 D16 -0.00283 0.00000 -0.00000 -0.00001 -0.00001 -0.00284 D17 3.13422 0.00000 0.00004 0.00003 0.00007 3.13429 D18 -3.13750 0.00001 0.00053 -0.00001 0.00051 -3.13699 D19 -0.00045 0.00000 0.00057 0.00003 0.00060 0.00014 D20 -0.82799 0.00001 0.00039 -0.00004 0.00035 -0.82765 D21 -2.98121 0.00000 0.00033 -0.00006 0.00027 -2.98094 D22 1.22505 -0.00000 0.00029 -0.00004 0.00024 1.22529 D23 2.30606 0.00000 -0.00019 -0.00004 -0.00023 2.30583 D24 0.15284 -0.00000 -0.00025 -0.00005 -0.00030 0.15254 D25 -1.92409 -0.00001 -0.00029 -0.00004 -0.00033 -1.92442 D26 -0.00563 0.00000 0.00005 0.00002 0.00007 -0.00555 D27 -3.13548 0.00000 0.00011 0.00004 0.00015 -3.13533 D28 -0.00160 -0.00000 -0.00011 -0.00002 -0.00013 -0.00173 D29 -3.13771 -0.00000 -0.00011 -0.00008 -0.00018 -3.13789 D30 1.20777 0.00000 0.00004 0.00001 0.00005 1.20781 D31 -1.29199 0.00000 0.00001 -0.00001 -0.00000 -1.29199 D32 -2.59616 0.00001 0.00011 -0.00002 0.00009 -2.59608 D33 -2.96644 -0.00000 0.00004 0.00002 0.00007 -2.96637 D34 0.81699 -0.00000 0.00002 -0.00000 0.00001 0.81701 D35 -0.48718 0.00000 0.00011 -0.00001 0.00010 -0.48708 D36 -0.86415 0.00000 0.00003 0.00001 0.00005 -0.86411 D37 2.91927 -0.00000 0.00001 -0.00001 -0.00000 2.91927 D38 1.61510 0.00000 0.00010 -0.00002 0.00009 1.61519 D39 -0.03973 -0.00000 -0.00020 0.00001 -0.00019 -0.03992 D40 -2.56033 0.00000 0.00021 -0.00001 0.00020 -2.56013 D41 2.45112 0.00000 -0.00018 0.00003 -0.00015 2.45097 D42 -0.06947 0.00000 0.00024 0.00001 0.00024 -0.06923 D43 0.07399 -0.00000 0.00009 -0.00008 0.00001 0.07400 D44 2.66949 -0.00000 -0.00002 -0.00002 -0.00003 2.66945 D45 -2.39737 -0.00000 0.00003 -0.00005 -0.00002 -2.39738 D46 0.19813 -0.00000 -0.00007 0.00001 -0.00006 0.19807 D47 -2.87067 0.00000 0.00060 -0.00001 0.00059 -2.87008 D48 0.28607 0.00000 0.00053 0.00000 0.00053 0.28660 D49 -0.28126 -0.00000 0.00020 0.00001 0.00020 -0.28106 D50 2.87547 -0.00000 0.00013 0.00002 0.00014 2.87562 D51 2.29879 0.00000 0.00064 0.00000 0.00064 2.29943 D52 -0.82765 0.00000 0.00057 0.00001 0.00058 -0.82708 D53 0.06266 -0.00000 -0.00054 0.00003 -0.00051 0.06215 D54 3.06709 -0.00000 -0.00057 0.00002 -0.00055 3.06654 D55 -2.48416 0.00000 -0.00010 0.00001 -0.00009 -2.48424 D56 0.52027 -0.00000 -0.00013 0.00000 -0.00013 0.52014 D57 1.22995 -0.00000 -0.00055 0.00002 -0.00053 1.22943 D58 -2.04880 -0.00000 -0.00058 0.00001 -0.00057 -2.04937 D59 -0.20627 0.00000 -0.00022 -0.00004 -0.00026 -0.20653 D60 -2.55830 0.00000 -0.00021 -0.00001 -0.00022 -2.55852 D61 2.32174 0.00000 0.00022 -0.00004 0.00018 2.32191 D62 -0.03030 0.00000 0.00023 -0.00001 0.00022 -0.03008 D63 3.13413 -0.00000 -0.00018 0.00001 -0.00017 3.13396 D64 -0.20995 -0.00000 -0.00005 -0.00002 -0.00007 -0.21002 D65 -0.02271 -0.00000 -0.00010 -0.00000 -0.00011 -0.02282 D66 2.91639 0.00000 0.00002 -0.00003 -0.00001 2.91638 D67 -2.83365 0.00000 -0.00011 -0.00001 -0.00011 -2.83376 D68 0.50809 0.00000 -0.00008 -0.00001 -0.00009 0.50800 D69 0.50630 -0.00000 -0.00023 0.00002 -0.00021 0.50609 D70 -2.43515 -0.00000 -0.00020 0.00001 -0.00018 -2.43533 D71 -0.27066 0.00001 0.00033 -0.00001 0.00032 -0.27034 D72 2.65577 0.00001 0.00029 -0.00000 0.00029 2.65605 D73 2.74690 -0.00001 -0.00017 -0.00001 -0.00018 2.74671 D74 -0.25196 -0.00000 -0.00014 -0.00000 -0.00014 -0.25210 D75 -0.11273 -0.00000 -0.00002 0.00015 0.00013 -0.11260 D76 3.01569 -0.00000 -0.00009 0.00013 0.00004 3.01574 D77 1.20673 0.00000 0.00008 0.00014 0.00022 1.20695 D78 -1.94803 0.00000 0.00002 0.00011 0.00013 -1.94790 D79 -2.73011 0.00000 0.00008 0.00010 0.00018 -2.72994 D80 0.39831 -0.00000 0.00001 0.00008 0.00009 0.39840 D81 0.00803 0.00000 0.00011 0.00001 0.00012 0.00816 D82 -3.13952 0.00000 0.00011 0.00007 0.00018 -3.13934 D83 -3.13271 0.00000 0.00022 -0.00000 0.00022 -3.13248 D84 0.00292 0.00000 0.00022 0.00006 0.00028 0.00320 D85 -3.06151 0.00000 0.00132 0.00006 0.00138 -3.06013 D86 0.08151 -0.00000 0.00123 0.00000 0.00123 0.08274 D87 0.08629 0.00000 0.00132 0.00000 0.00132 0.08761 D88 -3.05387 -0.00000 0.00123 -0.00006 0.00117 -3.05270 D89 -3.13543 -0.00000 0.00001 -0.00007 -0.00006 -3.13549 D90 0.01165 0.00000 0.00015 -0.00004 0.00010 0.01175 D91 0.00474 0.00000 0.00010 -0.00001 0.00009 0.00483 D92 -3.13137 0.00000 0.00024 0.00002 0.00025 -3.13112 D93 3.13650 0.00000 0.00002 0.00008 0.00010 3.13660 D94 -0.00400 0.00000 0.00005 0.00004 0.00010 -0.00391 D95 -0.00370 -0.00000 -0.00007 0.00002 -0.00005 -0.00374 D96 3.13898 -0.00000 -0.00004 -0.00002 -0.00005 3.13893 D97 -0.00237 -0.00000 -0.00009 -0.00001 -0.00011 -0.00247 D98 -3.14140 0.00000 0.00004 0.00001 0.00006 -3.14135 D99 3.13382 -0.00000 -0.00023 -0.00003 -0.00026 3.13356 D100 -0.00522 -0.00000 -0.00009 -0.00001 -0.00010 -0.00532 D101 -0.00109 0.00000 0.00006 0.00002 0.00008 -0.00101 D102 -3.14114 0.00000 0.00008 0.00003 0.00011 -3.14103 D103 3.13796 -0.00000 -0.00008 -0.00000 -0.00008 3.13788 D104 -0.00209 -0.00000 -0.00006 0.00001 -0.00005 -0.00214 D105 0.00211 -0.00000 -0.00002 -0.00001 -0.00003 0.00208 D106 -3.14063 -0.00000 -0.00004 0.00001 -0.00003 -3.14066 D107 -3.14102 -0.00000 -0.00005 -0.00002 -0.00007 -3.14109 D108 -0.00058 -0.00000 -0.00006 -0.00001 -0.00006 -0.00065 D109 0.00031 0.00000 0.00003 -0.00001 0.00002 0.00033 D110 3.14080 0.00000 -0.00000 0.00002 0.00002 3.14083 D111 -3.14012 0.00000 0.00004 -0.00003 0.00001 -3.14011 D112 0.00037 0.00000 0.00001 0.00001 0.00002 0.00039 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004757 0.000006 NO RMS Displacement 0.000922 0.000004 NO Predicted change in Energy=-3.788279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647001 5.300864 7.296919 2 9 0 -1.111868 7.920850 3.842944 3 9 0 3.888501 9.620306 3.883641 4 8 0 3.115309 5.624509 4.903736 5 1 0 3.257238 5.387617 3.965598 6 7 0 5.256091 7.457520 0.950130 7 7 0 4.349383 6.053453 2.457818 8 7 0 4.951187 7.088709 3.081998 9 7 0 2.054178 7.542681 8.479280 10 7 0 -0.390844 9.413524 15.446528 11 6 0 4.555484 6.320568 1.180795 12 6 0 5.483288 7.915018 2.169725 13 6 0 4.939535 7.173732 4.534406 14 6 0 3.539833 6.927019 5.063263 15 6 0 2.419462 8.005344 4.927443 16 6 0 1.063603 7.509096 4.595392 17 6 0 0.117101 8.359792 4.155133 18 6 0 0.345474 9.791128 4.256706 19 6 0 1.633073 10.179851 4.202818 20 6 0 2.658660 9.344404 4.365346 21 6 0 3.075553 7.577793 6.296614 22 6 0 2.296267 6.917773 7.364823 23 6 0 1.009150 5.522515 8.872341 24 6 0 1.323733 6.765004 9.351180 25 6 0 0.953233 7.318372 10.667544 26 6 0 0.295744 6.536115 11.626590 27 6 0 -0.053177 7.070100 12.856666 28 6 0 0.257756 8.404769 13.144164 29 6 0 0.917589 9.195936 12.197636 30 6 0 1.260836 8.651229 10.969287 31 6 0 -0.101552 8.963489 14.419485 32 1 0 4.187381 5.673375 0.397976 33 1 0 6.011085 8.818819 2.437630 34 1 0 0.834574 6.458289 4.722777 35 1 0 -0.486036 10.427031 4.555421 36 1 0 3.702758 8.371841 6.689569 37 1 0 0.445247 4.733754 9.348292 38 1 0 0.056373 5.499084 11.418350 39 1 0 -0.561503 6.461263 13.595667 40 1 0 1.156105 10.228409 12.427105 41 1 0 1.771340 9.254537 10.228273 42 1 0 5.326012 8.148693 4.820267 43 1 0 5.584845 6.391823 4.943723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138640 0.000000 3 F 5.944104 5.281429 0.000000 4 O 2.826305 4.926203 4.195809 0.000000 5 H 3.701093 5.051871 4.280288 0.977939 0.000000 6 N 7.613043 7.009561 3.892741 4.855294 4.168088 7 N 5.593403 5.935571 3.868827 2.772986 1.977251 8 N 5.646202 6.167020 2.860231 2.972046 2.558109 9 N 2.567005 5.626941 5.366672 4.194031 5.144412 10 N 9.353230 11.721396 12.331096 11.738833 12.701503 11 C 6.848799 6.462725 4.317235 4.052024 3.211070 12 C 6.916575 6.804100 2.896353 4.281188 3.816832 13 C 4.688272 6.136430 2.741148 2.421631 2.518704 14 C 3.349091 4.910723 2.960890 1.379204 1.911671 15 C 3.677679 3.695073 2.419856 2.480552 2.911960 16 C 3.537639 2.338459 3.597756 2.802898 3.115983 17 C 4.644184 1.341826 3.985732 4.126914 4.327840 18 C 5.576678 2.406861 3.566707 5.044932 5.287156 19 C 5.777384 3.573135 2.345617 4.841430 5.065540 20 C 5.095860 4.064023 1.349322 3.786292 4.021722 21 C 2.868061 4.865457 3.264228 2.399377 3.203672 22 C 1.743718 5.002517 4.685885 2.898329 3.849620 23 C 1.714041 5.962010 7.068924 4.494011 5.398910 24 C 2.543265 6.132601 6.680177 4.928512 5.885587 25 C 3.989081 7.155613 7.741837 6.384765 7.345225 26 C 4.700828 8.030193 9.075979 7.346954 8.293388 27 C 6.077137 9.115470 10.126972 8.682058 9.635388 28 C 6.764208 9.413966 10.020835 9.154240 10.116629 29 C 6.302433 8.691687 8.839057 8.413444 9.367161 30 C 4.986016 7.546386 7.619063 7.027874 7.980504 31 C 8.197756 10.675723 11.285209 10.585200 11.547817 32 H 7.361230 6.708277 5.274225 4.631803 3.697938 33 H 7.418485 7.315580 2.690481 4.966972 4.657414 34 H 2.936985 2.588788 4.475374 2.435095 2.754807 35 H 6.192192 2.679595 4.498741 6.012921 6.305211 36 H 3.745119 5.611354 3.076752 3.328983 4.064985 37 H 2.444168 6.549125 8.099185 5.260870 6.108046 38 H 4.422169 8.038439 9.404335 7.198125 8.111811 39 H 6.774824 9.876685 11.140266 9.474638 10.415072 40 H 7.130251 9.173677 8.990359 9.035234 9.972217 41 H 4.923396 7.131903 6.698546 6.582860 7.508799 42 H 5.270584 6.515625 2.260388 3.356439 3.554409 43 H 4.715330 6.956695 3.797955 2.586306 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250921 0.000000 8 N 2.184914 1.350378 0.000000 9 N 8.182151 6.613907 6.142427 0.000000 10 N 15.679904 14.229070 13.668346 7.617134 0.000000 11 C 1.355255 1.320839 2.088347 7.811401 15.412453 12 C 1.322247 2.198672 1.340955 7.190821 14.595357 13 C 3.609401 2.432184 1.454941 4.901371 12.349252 14 C 4.488300 2.864757 2.437925 3.775630 11.377395 15 C 4.915852 3.692360 3.264280 3.600421 10.978704 16 C 5.555857 4.181444 4.192899 4.008360 11.112579 17 C 6.123345 5.110018 5.112304 4.808137 11.351826 18 C 6.363436 5.765197 5.467687 5.079893 11.220378 19 C 5.578291 5.239325 4.671326 5.041837 11.450088 20 C 4.687289 4.162639 3.462777 4.531672 11.493339 21 C 5.775302 4.322339 3.753794 2.410076 9.955237 22 C 7.085208 5.388974 5.041866 1.300435 8.874869 23 C 9.194682 7.251563 7.177792 2.308171 7.766587 24 C 9.301648 7.561700 7.250231 1.377876 6.863505 25 C 10.628362 8.974044 8.577698 2.459857 5.388403 26 C 11.808506 10.036500 9.746208 3.743104 4.831440 27 C 13.042394 11.338085 10.981264 4.881167 3.508994 28 C 13.212687 11.681956 11.180676 5.072620 2.595987 29 C 12.179946 10.794280 10.188483 4.225076 3.509222 30 C 10.852212 9.419802 8.847005 2.838733 4.832684 31 C 14.573805 13.090478 12.553230 6.477029 1.158032 32 H 2.151787 2.100869 3.128983 8.564597 16.168109 33 H 2.153093 3.226284 2.128821 7.333974 14.511023 34 H 5.897554 4.200931 4.476169 4.095688 11.190796 35 H 7.401901 6.849044 6.548188 5.492616 10.938577 36 H 6.015812 4.868344 4.027354 2.570678 9.722500 37 H 10.054464 8.028856 8.069433 3.351703 7.732256 38 H 11.851420 9.951301 9.796983 4.099469 5.634631 39 H 13.955161 12.179277 11.887837 5.847108 3.488647 40 H 12.498346 11.270047 10.563683 4.858497 3.489127 41 H 10.072572 8.790519 8.116126 2.463621 5.650708 42 H 3.931994 3.305299 2.070180 4.945758 12.132587 43 H 4.146393 2.796531 2.086431 5.127401 12.455860 11 12 13 14 15 11 C 0.000000 12 C 2.093102 0.000000 13 C 3.481680 2.537102 0.000000 14 C 4.058681 3.622943 1.516483 0.000000 15 C 4.630166 4.123130 2.682690 1.560917 0.000000 16 C 5.026461 5.057890 3.890892 2.586394 1.481511 17 C 5.718773 5.738957 4.980607 3.820030 2.454172 18 C 6.263402 5.854264 5.294646 4.365499 2.817860 19 C 5.706766 4.907860 4.481004 3.867430 2.423215 20 C 4.783607 3.852586 3.153219 2.665952 1.471818 21 C 5.471967 4.789794 2.596743 1.469768 1.577302 22 C 6.610819 6.175811 3.881191 2.616050 2.671854 23 C 8.507248 8.406369 6.082115 4.783938 4.869871 24 C 8.797553 8.378408 6.036754 4.829449 4.723189 25 C 10.196580 9.648332 7.316209 6.184790 5.964102 26 C 11.283017 10.874018 8.501201 7.331724 7.179650 27 C 12.574877 12.065531 9.705562 8.582967 8.358301 28 C 12.881637 12.164882 9.877370 8.846284 8.505705 29 C 11.952942 11.092581 8.887658 7.932429 7.518566 30 C 10.587789 9.787921 7.558010 6.561085 6.185746 31 C 14.280614 13.503568 11.239688 10.244305 9.867746 32 H 1.080353 3.137424 4.463950 4.873996 5.392558 33 H 3.152724 1.080370 2.872456 4.071847 4.445297 34 H 5.139045 5.500061 4.171097 2.766599 2.224216 35 H 7.325850 6.901781 6.326233 5.358695 3.800643 36 H 5.939820 4.879340 2.758589 2.181496 2.210488 37 H 9.280088 9.329208 7.023220 5.722617 5.843349 38 H 11.212688 10.992051 8.604557 7.386516 7.348292 39 H 13.428790 13.007884 10.624287 9.478386 9.295614 40 H 12.381700 11.370581 9.270388 8.414719 7.923573 41 H 9.910424 8.972907 6.840127 5.934832 5.484464 42 H 4.145060 2.665467 1.087029 2.177606 2.912056 43 H 3.901832 3.166307 1.093320 2.117262 3.552938 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.452995 0.000000 19 C 2.758866 2.369190 1.346076 0.000000 20 C 2.442433 2.733710 2.358430 1.332748 0.000000 21 C 2.635682 3.734956 4.063669 3.638054 2.650379 22 C 3.088506 4.138875 4.660703 4.591215 3.875142 23 C 4.716118 5.576553 6.321836 6.624539 6.135204 24 C 4.820670 5.567604 6.005671 6.185669 5.770084 25 C 6.076150 6.647945 6.898025 7.102319 6.836007 26 C 7.139611 7.692878 8.056846 8.377210 8.136063 27 C 8.347968 8.798237 9.028966 9.348962 9.199404 28 C 8.633257 8.990244 8.995366 9.219007 9.149585 29 C 7.788509 8.125379 7.983730 8.086849 8.024846 30 C 6.478418 6.915616 6.869934 6.946967 6.785753 31 C 9.999283 10.284414 10.206218 10.434018 10.433100 32 H 5.544921 6.156316 6.826853 6.427257 5.617246 33 H 5.554178 6.156262 6.029392 4.912768 3.902702 34 H 1.082994 2.110141 3.400625 3.841612 3.432885 35 H 3.304137 2.190316 1.088583 2.162418 3.331265 36 H 3.477794 4.390951 4.382300 3.706269 2.727276 37 H 5.538497 6.342297 7.177133 7.585961 7.140521 38 H 7.183830 7.806513 8.354302 8.744110 8.444124 39 H 9.205643 9.653424 9.956244 10.337779 10.192192 40 H 8.290896 8.543815 8.222151 8.238249 8.248096 41 H 5.939428 6.357680 6.162843 6.097658 5.930373 42 H 4.315992 5.255446 5.274557 4.259653 2.958284 43 H 4.670253 5.864384 6.283174 5.524003 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424052 0.000000 24 C 3.613844 2.216929 1.368221 0.000000 25 C 4.865857 3.587783 2.539879 1.475229 0.000000 26 C 6.100907 4.723390 3.020301 2.507317 1.401423 27 C 7.285670 5.975235 4.404362 3.778545 2.422139 28 C 7.450692 6.306145 5.207731 4.267536 2.792417 29 C 6.488240 5.517868 4.955805 3.765196 2.422334 30 C 5.126337 4.131482 3.774835 2.485975 1.400777 31 C 8.831488 7.726755 6.621538 5.705479 4.230371 32 H 6.297372 7.325421 9.052004 9.463191 10.891728 33 H 5.004923 6.456863 8.791501 8.601546 9.775720 34 H 2.958419 3.054191 4.257351 4.664276 6.007835 35 H 4.882092 5.286666 6.702660 6.299604 7.006661 36 H 1.085501 2.132721 4.487614 3.914825 4.949138 37 H 4.931511 3.482867 1.080120 2.213080 2.945968 38 H 6.298305 4.843643 2.718546 2.735314 2.162839 39 H 8.231098 6.870128 5.065373 4.654250 3.406312 40 H 6.949313 6.155240 5.899439 4.635147 3.406688 41 H 4.468823 3.733010 4.043201 2.677204 2.147322 42 H 2.751380 4.143583 6.476991 6.201774 7.348556 43 H 3.087619 4.117414 6.093170 6.141825 7.421082 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790598 2.428145 1.399014 0.000000 30 C 2.416021 2.790842 2.407697 1.386855 0.000000 31 C 3.721593 2.455538 1.437954 2.455461 3.722563 32 H 11.915155 13.234505 13.614983 12.740956 11.365953 33 H 11.059513 12.181527 12.161501 11.015609 9.766377 34 H 6.925246 8.205034 8.662637 7.960850 6.633971 35 H 8.108750 8.964765 8.854901 7.866969 6.880603 36 H 6.273102 7.337211 7.316483 6.226966 4.935284 37 H 2.908865 4.244482 5.283953 5.315350 4.317340 38 H 1.084479 2.132802 3.385557 3.875009 3.404174 39 H 2.148893 1.084066 2.156909 3.408906 3.874886 40 H 3.874801 3.409077 2.155659 1.084226 2.150279 41 H 3.394480 3.874155 3.393444 2.147258 1.083373 42 H 8.615685 9.730506 9.748849 8.657741 7.388412 43 H 8.523856 9.739714 9.983840 9.070038 7.753025 31 32 33 34 35 31 C 0.000000 32 H 15.027391 0.000000 33 H 13.451769 4.168921 0.000000 34 H 10.058753 5.528228 6.131090 0.000000 35 H 9.979455 7.856361 7.020254 4.186039 0.000000 36 H 8.635648 6.862996 4.858719 3.969438 5.130730 37 H 6.626209 9.746517 9.768498 4.951867 7.500153 38 H 4.586268 11.770481 11.275307 6.808551 8.466324 39 H 2.674204 14.048192 13.162779 8.982050 9.872135 40 H 2.674192 13.215025 11.195864 8.583348 8.043599 41 H 4.599857 10.737630 8.880282 6.245560 6.217052 42 H 11.057455 5.194260 2.568142 4.799999 6.248269 43 H 11.346305 4.809666 3.514612 4.755872 7.299951 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626479 2.241003 0.000000 39 H 8.338370 4.694468 2.459323 0.000000 40 H 6.546113 6.338426 4.959184 4.301988 0.000000 41 H 4.126979 4.792742 4.296605 4.958213 2.482297 42 H 2.485767 7.482425 8.850097 10.701303 8.920612 43 H 3.242022 6.968851 8.560478 10.613131 9.504427 41 42 43 41 H 0.000000 42 H 6.565448 0.000000 43 H 7.117895 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277804 0.0637785 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4036333321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000879 0.000715 -0.000520 Rot= 1.000000 -0.000016 0.000007 0.000038 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1969 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 7 cycles NFock= 7 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 -0.000000198 0.000000069 -0.000001225 2 9 -0.000000247 0.000001734 -0.000000570 3 9 -0.000002118 0.000001839 0.000002515 4 8 -0.000000936 0.000001669 -0.000002350 5 1 0.000000194 0.000001420 -0.000000731 6 7 -0.000000303 0.000002436 0.000002128 7 7 0.000000344 0.000002306 -0.000000651 8 7 -0.000001162 0.000003874 0.000000563 9 7 0.000001408 -0.000002918 -0.000000150 10 7 -0.000000444 -0.000003897 0.000000440 11 6 -0.000002534 -0.000000203 -0.000001140 12 6 0.000003198 0.000001425 0.000000957 13 6 0.000002412 0.000001247 -0.000000377 14 6 0.000000312 -0.000001771 -0.000002081 15 6 0.000003574 0.000001149 -0.000000379 16 6 0.000001704 0.000001033 0.000001018 17 6 -0.000001863 -0.000001790 0.000000892 18 6 0.000002002 0.000002224 0.000000575 19 6 0.000007317 -0.000002952 0.000001719 20 6 -0.000003938 0.000004146 -0.000001982 21 6 -0.000004608 0.000002752 0.000000002 22 6 0.000002484 0.000001035 0.000000068 23 6 0.000000452 0.000000144 -0.000001229 24 6 -0.000001320 -0.000001296 0.000000672 25 6 0.000000527 -0.000002049 -0.000000079 26 6 -0.000000086 -0.000001215 -0.000001053 27 6 0.000000206 -0.000004451 -0.000001063 28 6 -0.000000750 -0.000002785 -0.000000105 29 6 0.000000460 -0.000002091 -0.000001154 30 6 0.000000102 -0.000001650 0.000000713 31 6 -0.000001299 -0.000001947 0.000002100 32 1 0.000000886 0.000002611 -0.000001186 33 1 -0.000000401 0.000002754 0.000001133 34 1 -0.000000041 0.000001081 -0.000001025 35 1 -0.000001488 0.000002663 0.000001442 36 1 -0.000001085 0.000000020 0.000001098 37 1 -0.000000248 -0.000000829 -0.000001216 38 1 -0.000001083 -0.000002004 -0.000000726 39 1 -0.000000876 -0.000003244 -0.000000592 40 1 -0.000000342 -0.000001870 0.000001078 41 1 -0.000000880 -0.000001775 0.000001361 42 1 -0.000000216 0.000000429 0.000000675 43 1 0.000000885 0.000000676 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007317 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007199 RMS 0.000001078 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -3.64D-08 DEPred=-3.79D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 3.51D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00019 0.00195 0.00291 0.00309 0.00660 Eigenvalues --- 0.00927 0.01269 0.01492 0.01528 0.01739 Eigenvalues --- 0.01769 0.01831 0.01933 0.01978 0.02028 Eigenvalues --- 0.02069 0.02127 0.02138 0.02176 0.02183 Eigenvalues --- 0.02203 0.02209 0.02247 0.02299 0.02349 Eigenvalues --- 0.02495 0.02561 0.02638 0.02704 0.02860 Eigenvalues --- 0.03041 0.03796 0.04019 0.05079 0.05603 Eigenvalues --- 0.05745 0.05913 0.06625 0.06692 0.07101 Eigenvalues --- 0.07371 0.08296 0.09001 0.10187 0.12481 Eigenvalues --- 0.13074 0.13140 0.14672 0.15514 0.15742 Eigenvalues --- 0.15866 0.15951 0.16004 0.16031 0.16100 Eigenvalues --- 0.16330 0.17134 0.17720 0.18942 0.20534 Eigenvalues --- 0.21758 0.22158 0.22505 0.22829 0.23206 Eigenvalues --- 0.23944 0.24328 0.24543 0.24840 0.25055 Eigenvalues --- 0.25280 0.25841 0.27214 0.27590 0.28802 Eigenvalues --- 0.29251 0.30199 0.30264 0.32293 0.32537 Eigenvalues --- 0.33021 0.33437 0.34249 0.34327 0.34855 Eigenvalues --- 0.34976 0.35058 0.35261 0.35388 0.35447 Eigenvalues --- 0.35509 0.35595 0.35767 0.35898 0.36074 Eigenvalues --- 0.36161 0.36648 0.38753 0.39970 0.41843 Eigenvalues --- 0.42358 0.42671 0.43255 0.45858 0.45953 Eigenvalues --- 0.46394 0.47281 0.47797 0.48844 0.49331 Eigenvalues --- 0.49913 0.50698 0.52038 0.52258 0.53071 Eigenvalues --- 0.53980 0.54993 0.56521 0.60422 0.61573 Eigenvalues --- 0.64627 0.67449 1.29899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.04952951D-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: 1.12096 -0.12096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017286 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 3.29515 -0.00000 -0.00001 0.00001 0.00001 3.29515 R2 3.23907 -0.00000 0.00000 -0.00001 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00001 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56106 0.00000 -0.00000 0.00001 0.00000 2.56107 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00001 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06607 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 0.00002 -0.00003 -0.00001 2.94970 R22 2.77746 0.00000 -0.00000 0.00001 0.00001 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98067 -0.00000 -0.00001 0.00000 -0.00001 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74576 0.00000 -0.00000 0.00001 0.00001 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R30 2.05712 0.00000 -0.00000 0.00001 0.00001 2.05713 R31 2.51853 -0.00001 0.00000 -0.00002 -0.00001 2.51852 R32 2.79269 -0.00000 0.00000 -0.00001 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00001 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78777 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00001 0.00000 2.64376 R44 2.71734 0.00000 -0.00001 0.00001 0.00001 2.71735 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 -0.00000 -0.00000 1.55365 A2 1.87031 -0.00000 0.00000 -0.00001 -0.00001 1.87030 A3 1.79477 0.00000 0.00001 -0.00000 0.00001 1.79478 A4 1.79498 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09746 -0.00000 0.00000 -0.00001 -0.00001 2.09745 A7 2.27352 0.00000 -0.00001 0.00001 0.00001 2.27353 A8 1.94955 0.00000 -0.00000 0.00001 0.00000 1.94955 A9 1.99860 -0.00000 -0.00001 0.00000 -0.00001 1.99860 A10 2.15961 0.00000 0.00001 -0.00001 -0.00000 2.15961 A11 2.12497 0.00000 -0.00000 0.00001 0.00001 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92412 -0.00001 -0.00000 -0.00003 -0.00003 1.92409 A16 1.88818 0.00000 -0.00000 0.00001 0.00001 1.88819 A17 1.90414 0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96315 0.00000 0.00001 -0.00001 -0.00000 1.96315 A19 1.87325 0.00000 -0.00001 0.00003 0.00001 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97948 -0.00000 -0.00000 0.00000 0.00000 1.97948 A22 2.00580 0.00000 0.00000 -0.00001 -0.00001 2.00580 A23 2.00202 -0.00000 0.00000 -0.00001 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10851 0.00000 -0.00000 0.00001 0.00001 2.10852 A26 2.03196 -0.00000 -0.00002 0.00001 -0.00000 2.03196 A27 2.14730 0.00000 -0.00001 0.00002 0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 -0.00000 0.00001 -0.00001 0.00000 2.07652 A30 2.10659 0.00000 0.00001 -0.00001 -0.00000 2.10659 A31 2.10010 -0.00000 0.00000 0.00001 0.00001 2.10011 A32 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00001 2.09758 A34 2.10967 0.00000 -0.00000 0.00001 0.00001 2.10968 A35 2.07426 0.00000 -0.00000 0.00001 0.00000 2.07427 A36 2.08172 -0.00000 0.00001 -0.00002 -0.00001 2.08171 A37 2.01753 -0.00000 -0.00001 0.00000 -0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 0.00001 -0.00001 -0.00000 2.18090 A40 2.15339 0.00000 0.00001 -0.00001 0.00001 2.15339 A41 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 0.00000 -0.00000 0.00001 0.00000 2.08499 A44 2.18386 -0.00000 -0.00000 -0.00001 -0.00002 2.18385 A45 2.03213 0.00000 -0.00000 0.00001 0.00001 2.03214 A46 2.12841 0.00000 -0.00001 0.00004 0.00004 2.12845 A47 1.93509 -0.00000 0.00000 -0.00000 -0.00000 1.93509 A48 1.94951 -0.00000 0.00000 -0.00001 -0.00001 1.94949 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00001 -0.00001 2.19238 A51 2.09786 0.00000 -0.00001 0.00001 0.00001 2.09787 A52 1.93215 0.00000 -0.00001 0.00001 0.00000 1.93215 A53 2.10001 -0.00000 -0.00000 0.00001 0.00001 2.10002 A54 2.25102 -0.00000 0.00001 -0.00002 -0.00001 2.25101 A55 1.99651 -0.00000 0.00001 -0.00001 -0.00000 1.99651 A56 2.07838 0.00000 -0.00001 0.00002 0.00001 2.07839 A57 2.20828 -0.00000 0.00000 -0.00001 -0.00001 2.20827 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 -0.00000 0.00001 0.00000 2.08746 A60 2.07914 0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 -0.00000 0.00001 0.00000 2.10124 A63 2.07532 -0.00000 0.00001 -0.00001 -0.00000 2.07532 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00001 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00003 0.00003 -0.00000 3.14168 A77 3.14163 0.00000 -0.00001 0.00001 -0.00000 3.14163 D1 0.00860 0.00000 -0.00000 0.00001 0.00001 0.00861 D2 3.13763 0.00000 -0.00001 0.00004 0.00003 3.13766 D3 -0.00906 0.00000 -0.00001 0.00000 -0.00001 -0.00907 D4 3.13168 -0.00000 -0.00002 -0.00002 -0.00004 3.13164 D5 -0.89807 0.00000 0.00000 -0.00001 -0.00000 -0.89807 D6 1.64438 -0.00000 0.00001 -0.00003 -0.00002 1.64436 D7 2.86394 -0.00000 0.00000 -0.00003 -0.00003 2.86392 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13455 0.00000 -0.00002 0.00003 0.00001 3.13456 D10 0.00552 -0.00000 0.00000 -0.00001 -0.00001 0.00551 D11 -3.13137 0.00000 -0.00001 0.00004 0.00003 -3.13134 D12 -0.00129 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D13 3.13373 -0.00000 -0.00005 0.00007 0.00001 3.13374 D14 0.00507 0.00000 -0.00000 0.00001 0.00001 0.00508 D15 -3.13622 -0.00000 0.00002 -0.00002 -0.00000 -3.13623 D16 -0.00284 0.00000 -0.00000 0.00002 0.00001 -0.00283 D17 3.13429 -0.00000 0.00001 -0.00003 -0.00003 3.13426 D18 -3.13699 0.00000 0.00006 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0.00001 -0.86410 D37 2.91927 0.00000 -0.00000 0.00003 0.00003 2.91930 D38 1.61519 0.00000 0.00001 0.00002 0.00003 1.61522 D39 -0.03992 0.00000 -0.00002 0.00002 -0.00000 -0.03993 D40 -2.56013 0.00000 0.00002 -0.00002 0.00000 -2.56013 D41 2.45097 -0.00000 -0.00002 0.00000 -0.00002 2.45095 D42 -0.06923 -0.00000 0.00003 -0.00004 -0.00001 -0.06924 D43 0.07400 0.00000 0.00000 0.00006 0.00006 0.07406 D44 2.66945 0.00000 -0.00000 0.00002 0.00002 2.66947 D45 -2.39738 0.00000 -0.00000 0.00004 0.00004 -2.39734 D46 0.19807 0.00000 -0.00001 0.00000 -0.00000 0.19806 D47 -2.87008 0.00000 0.00007 -0.00007 0.00000 -2.87007 D48 0.28660 -0.00000 0.00006 -0.00008 -0.00001 0.28659 D49 -0.28106 0.00000 0.00002 -0.00002 0.00000 -0.28106 D50 2.87562 0.00000 0.00002 -0.00003 -0.00001 2.87561 D51 2.29943 0.00000 0.00008 -0.00008 -0.00001 2.29942 D52 -0.82708 -0.00000 0.00007 -0.00009 -0.00002 -0.82710 D53 0.06215 -0.00000 -0.00006 0.00003 -0.00003 0.06212 D54 3.06654 -0.00000 -0.00007 0.00005 -0.00002 3.06652 D55 -2.48424 -0.00000 -0.00001 -0.00002 -0.00003 -2.48427 D56 0.52014 0.00000 -0.00002 0.00000 -0.00001 0.52013 D57 1.22943 0.00000 -0.00006 0.00004 -0.00002 1.22940 D58 -2.04937 0.00000 -0.00007 0.00006 -0.00001 -2.04938 D59 -0.20653 0.00000 -0.00003 0.00006 0.00003 -0.20650 D60 -2.55852 0.00000 -0.00003 0.00004 0.00001 -2.55851 D61 2.32191 0.00000 0.00002 0.00000 0.00002 2.32194 D62 -0.03008 0.00000 0.00003 -0.00002 0.00000 -0.03007 D63 3.13396 -0.00000 -0.00002 0.00001 -0.00001 3.13395 D64 -0.21002 0.00000 -0.00001 0.00002 0.00001 -0.21001 D65 -0.02282 -0.00000 -0.00001 0.00002 0.00001 -0.02282 D66 2.91638 0.00000 -0.00000 0.00002 0.00002 2.91640 D67 -2.83376 0.00000 -0.00001 0.00003 0.00002 -2.83374 D68 0.50800 0.00000 -0.00001 0.00003 0.00002 0.50801 D69 0.50609 -0.00000 -0.00003 0.00002 -0.00000 0.50609 D70 -2.43533 -0.00000 -0.00002 0.00002 -0.00000 -2.43533 D71 -0.27034 -0.00000 0.00004 -0.00005 -0.00001 -0.27036 D72 2.65605 0.00000 0.00003 -0.00005 -0.00002 2.65604 D73 2.74671 0.00000 -0.00002 0.00006 0.00004 2.74675 D74 -0.25210 -0.00000 -0.00002 0.00004 0.00002 -0.25208 D75 -0.11260 -0.00000 0.00002 -0.00016 -0.00014 -0.11274 D76 3.01574 0.00000 0.00001 -0.00013 -0.00012 3.01561 D77 1.20695 -0.00000 0.00003 -0.00016 -0.00013 1.20682 D78 -1.94790 -0.00000 0.00002 -0.00013 -0.00011 -1.94801 D79 -2.72994 0.00000 0.00002 -0.00013 -0.00011 -2.73004 D80 0.39840 0.00000 0.00001 -0.00010 -0.00009 0.39831 D81 0.00816 -0.00000 0.00001 -0.00001 0.00000 0.00816 D82 -3.13934 -0.00000 0.00002 -0.00007 -0.00005 -3.13939 D83 -3.13248 0.00000 0.00003 0.00001 0.00004 -3.13244 D84 0.00320 -0.00000 0.00003 -0.00005 -0.00001 0.00319 D85 -3.06013 -0.00000 0.00017 0.00012 0.00028 -3.05985 D86 0.08274 0.00000 0.00015 0.00017 0.00032 0.08306 D87 0.08761 -0.00000 0.00016 0.00018 0.00034 0.08795 D88 -3.05270 0.00000 0.00014 0.00023 0.00037 -3.05233 D89 -3.13549 0.00000 -0.00001 0.00007 0.00006 -3.13543 D90 0.01175 0.00000 0.00001 0.00006 0.00007 0.01181 D91 0.00483 0.00000 0.00001 0.00001 0.00002 0.00485 D92 -3.13112 -0.00000 0.00003 0.00000 0.00003 -3.13109 D93 3.13660 -0.00000 0.00001 -0.00007 -0.00006 3.13654 D94 -0.00391 -0.00000 0.00001 -0.00005 -0.00004 -0.00395 D95 -0.00374 -0.00000 -0.00001 -0.00002 -0.00003 -0.00377 D96 3.13893 0.00000 -0.00001 0.00000 -0.00000 3.13893 D97 -0.00247 0.00000 -0.00001 0.00001 -0.00000 -0.00248 D98 -3.14135 -0.00000 0.00001 -0.00001 -0.00001 -3.14136 D99 3.13356 0.00000 -0.00003 0.00002 -0.00001 3.13355 D100 -0.00532 0.00000 -0.00001 -0.00000 -0.00002 -0.00534 D101 -0.00101 -0.00000 0.00001 -0.00003 -0.00002 -0.00103 D102 -3.14103 -0.00000 0.00001 -0.00003 -0.00002 -3.14105 D103 3.13788 0.00000 -0.00001 -0.00000 -0.00001 3.13786 D104 -0.00214 0.00000 -0.00001 -0.00001 -0.00001 -0.00215 D105 0.00208 0.00000 -0.00000 0.00002 0.00001 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00001 0.00000 -3.14066 D107 -3.14109 0.00000 -0.00001 0.00002 0.00002 -3.14107 D108 -0.00065 0.00000 -0.00001 0.00001 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00001 0.00001 0.00034 D110 3.14083 -0.00000 0.00000 -0.00002 -0.00002 3.14081 D111 -3.14011 0.00000 0.00000 0.00002 0.00002 -3.14009 D112 0.00039 -0.00000 0.00000 -0.00001 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001049 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-8.918369D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646846 5.300961 7.296851 2 9 0 -1.111816 7.920972 3.842827 3 9 0 3.888606 9.620306 3.883669 4 8 0 3.115253 5.624531 4.903751 5 1 0 3.257180 5.387636 3.965614 6 7 0 5.256071 7.457422 0.950151 7 7 0 4.349273 6.053445 2.457863 8 7 0 4.951162 7.088664 3.082023 9 7 0 2.054257 7.542674 8.479329 10 7 0 -0.390981 9.413472 15.446530 11 6 0 4.555375 6.320526 1.180834 12 6 0 5.483326 7.914916 2.169737 13 6 0 4.939540 7.173686 4.534430 14 6 0 3.539825 6.927025 5.063277 15 6 0 2.419493 8.005380 4.927424 16 6 0 1.063625 7.509169 4.595343 17 6 0 0.117154 8.359882 4.155053 18 6 0 0.345572 9.791217 4.256609 19 6 0 1.633185 10.179896 4.202742 20 6 0 2.658740 9.344429 4.365318 21 6 0 3.075532 7.577831 6.296614 22 6 0 2.296252 6.917814 7.364826 23 6 0 1.009059 5.522580 8.872301 24 6 0 1.323766 6.765012 9.351204 25 6 0 0.953296 7.318348 10.667588 26 6 0 0.296061 6.535989 11.626723 27 6 0 -0.052902 7.069962 12.856794 28 6 0 0.257737 8.404722 13.144194 29 6 0 0.917337 9.195986 12.197581 30 6 0 1.260628 8.651286 10.969241 31 6 0 -0.101635 8.963441 14.419501 32 1 0 4.187218 5.673353 0.398025 33 1 0 6.011176 8.818692 2.437627 34 1 0 0.834565 6.458368 4.722720 35 1 0 -0.485925 10.427155 4.555301 36 1 0 3.702745 8.371869 6.689578 37 1 0 0.445068 4.733860 9.348217 38 1 0 0.056928 5.498887 11.418565 39 1 0 -0.561037 6.461047 13.595862 40 1 0 1.155628 10.228527 12.426974 41 1 0 1.770939 9.254672 10.228159 42 1 0 5.326049 8.148635 4.820292 43 1 0 5.584829 6.391754 4.943740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138575 0.000000 3 F 5.944076 5.281442 0.000000 4 O 2.826277 4.926187 4.195815 0.000000 5 H 3.701058 5.051831 4.280293 0.977939 0.000000 6 N 7.612977 7.009453 3.892757 4.855260 4.168045 7 N 5.593313 5.935426 3.868803 2.772931 1.977191 8 N 5.646163 6.166949 2.860222 2.972027 2.558086 9 N 2.567005 5.627102 5.366701 4.194012 5.144398 10 N 9.353222 11.721480 12.331156 11.738822 12.701491 11 C 6.848701 6.462560 4.317227 4.051971 3.211011 12 C 6.916547 6.804055 2.896386 4.281176 3.816810 13 C 4.688273 6.136421 2.741149 2.421633 2.518702 14 C 3.349075 4.910723 2.960893 1.379203 1.911667 15 C 3.677642 3.695080 2.419856 2.480542 2.911938 16 C 3.537580 2.338463 3.597763 2.802883 3.115950 17 C 4.644120 1.341825 3.985746 4.126898 4.327805 18 C 5.576628 2.406867 3.566706 5.044918 5.287122 19 C 5.777344 3.573137 2.345608 4.841414 5.065505 20 C 5.095827 4.064028 1.349320 3.786286 4.021704 21 C 2.868057 4.865460 3.264214 2.399380 3.203671 22 C 1.743721 5.002572 4.685883 2.898315 3.849606 23 C 1.714040 5.962047 7.068918 4.493978 5.398874 24 C 2.543264 6.132742 6.680198 4.928484 5.885562 25 C 3.989076 7.155781 7.741873 6.384738 7.345201 26 C 4.700820 8.030526 9.076027 7.346901 8.293343 27 C 6.077128 9.115762 10.127029 8.682014 9.635349 28 C 6.764198 9.414092 10.020887 9.154221 10.116610 29 C 6.302425 8.691665 8.839096 8.413446 9.367159 30 C 4.986010 7.546365 7.619094 7.027876 7.980503 31 C 8.197749 10.675825 11.285267 10.585187 11.547804 32 H 7.361112 6.708071 5.274213 4.631746 3.697878 33 H 7.418481 7.315566 2.690525 4.966971 4.657400 34 H 2.936927 2.588788 4.475380 2.435075 2.754767 35 H 6.192146 2.679611 4.498735 6.012911 6.305182 36 H 3.745126 5.611354 3.076729 3.328992 4.064991 37 H 2.444172 6.549113 8.099172 5.260842 6.108012 38 H 4.422165 8.038922 9.404387 7.198050 8.111749 39 H 6.774813 9.877066 11.140329 9.474579 10.415021 40 H 7.130243 9.173532 8.990392 9.035253 9.972230 41 H 4.923392 7.131725 6.698563 6.582888 7.508818 42 H 5.270590 6.515625 2.260380 3.356439 3.554406 43 H 4.715365 6.956692 3.797956 2.586317 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184909 1.350379 0.000000 9 N 8.182139 6.613846 6.142402 0.000000 10 N 15.679934 14.229030 13.668368 7.617150 0.000000 11 C 1.355258 1.320837 2.088349 7.811355 15.412425 12 C 1.322247 2.198673 1.340953 7.190829 14.595424 13 C 3.609398 2.432178 1.454940 4.901351 12.349293 14 C 4.488277 2.864705 2.437903 3.775625 11.377416 15 C 4.915805 3.692267 3.264234 3.600489 10.978756 16 C 5.555781 4.181320 4.192840 4.008468 11.112629 17 C 6.123258 5.109886 5.112242 4.808280 11.351904 18 C 6.363353 5.765072 5.467623 5.080050 11.220496 19 C 5.578218 5.239212 4.671263 5.041967 11.450215 20 C 4.687247 4.162555 3.462733 4.531755 11.493426 21 C 5.775284 4.322289 3.753780 2.410080 9.955263 22 C 7.085179 5.388907 5.041839 1.300434 8.874879 23 C 9.194629 7.251474 7.177752 2.308170 7.766572 24 C 9.301621 7.561625 7.250199 1.377876 6.863505 25 C 10.628348 8.973975 8.577674 2.459861 5.388406 26 C 11.808469 10.036403 9.746144 3.743095 4.831445 27 C 13.042372 11.338000 10.981219 4.881166 3.508999 28 C 13.212699 11.681903 11.180677 5.072630 2.595990 29 C 12.179980 10.794252 10.188521 4.225095 3.509226 30 C 10.852237 9.419770 8.847036 2.838755 4.832687 31 C 14.573829 13.090434 12.553245 6.477044 1.158032 32 H 2.151788 2.100872 3.128987 8.564541 16.168053 33 H 2.153096 3.226285 2.128819 7.334002 14.511132 34 H 5.897465 4.200799 4.476106 4.095788 11.190832 35 H 7.401819 6.848921 6.548128 5.492791 10.938714 36 H 6.015817 4.868316 4.027358 2.570658 9.722538 37 H 10.054404 8.028767 8.069397 3.351700 7.732217 38 H 11.851356 9.951178 9.796880 4.099451 5.634634 39 H 13.955125 12.179175 11.887769 5.847101 3.488655 40 H 12.498405 11.270043 10.563756 4.858523 3.489131 41 H 10.072620 8.790515 8.116198 2.463658 5.650710 42 H 3.932005 3.305296 2.070183 4.945741 12.132649 43 H 4.146382 2.796540 2.086435 5.127372 12.455910 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481677 2.537104 0.000000 14 C 4.058639 3.622941 1.516484 0.000000 15 C 4.630082 4.123117 2.682685 1.560914 0.000000 16 C 5.026337 5.057860 3.890884 2.586391 1.481512 17 C 5.718632 5.738926 4.980602 3.820030 2.454178 18 C 6.263268 5.854234 5.294639 4.365497 2.817863 19 C 5.706651 4.907834 4.480993 3.867424 2.423213 20 C 4.783529 3.852580 3.153217 2.665953 1.471820 21 C 5.471924 4.789802 2.596758 1.469774 1.577297 22 C 6.610759 6.175807 3.881183 2.616043 2.671875 23 C 8.507158 8.406349 6.082102 4.783922 4.869875 24 C 8.797489 8.378406 6.036733 4.829439 4.723236 25 C 10.196525 9.648343 7.316194 6.184785 5.964162 26 C 11.282942 10.873994 8.501128 7.331694 7.179741 27 C 12.574813 12.065528 9.705513 8.582950 8.358388 28 C 12.881597 12.164925 9.877387 8.846293 8.505761 29 C 11.952920 11.092658 8.887728 7.932460 7.518590 30 C 10.587762 9.787987 7.558074 6.561114 6.185767 31 C 14.280583 13.503626 11.239720 10.244323 9.867801 32 H 1.080353 3.137430 4.463949 4.873951 5.392464 33 H 3.152732 1.080371 2.872460 4.071857 4.445307 34 H 5.138908 5.500020 4.171085 2.766595 2.224218 35 H 7.325717 6.901754 6.326229 5.358695 3.800647 36 H 5.939802 4.879368 2.758617 2.181506 2.210483 37 H 9.279993 9.329187 7.023217 5.722604 5.843339 38 H 11.212593 10.991988 8.604427 7.386462 7.348410 39 H 13.428713 13.007859 10.624206 9.478354 9.295716 40 H 12.381697 11.370694 9.270507 8.414769 7.923572 41 H 9.910417 8.973010 6.840254 5.934888 5.484445 42 H 4.145066 2.665484 1.087028 2.177606 2.912055 43 H 3.901834 3.166294 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.453000 0.000000 19 C 2.758861 2.369193 1.346076 0.000000 20 C 2.442434 2.733716 2.358428 1.332741 0.000000 21 C 2.635679 3.734955 4.063666 3.638050 2.650375 22 C 3.088543 4.138921 4.660751 4.591253 3.875165 23 C 4.716130 5.576577 6.321874 6.624568 6.135217 24 C 4.820753 5.567721 6.005804 6.185777 5.770149 25 C 6.076244 6.648085 6.898192 7.102459 6.836092 26 C 7.139786 7.693143 8.057142 8.377437 8.136191 27 C 8.348120 8.798473 9.029241 9.349181 9.199531 28 C 8.633326 8.990353 8.995513 9.219146 9.149674 29 C 7.788502 8.125369 7.983749 8.086901 8.024891 30 C 6.478411 6.915606 6.869949 6.947010 6.785791 31 C 9.999341 10.284506 10.206350 10.434152 10.433189 32 H 5.544776 6.156145 6.826692 6.427122 5.617158 33 H 5.554174 6.156261 6.029392 4.912770 3.902719 34 H 1.082994 2.110137 3.400625 3.841606 3.432885 35 H 3.304142 2.190325 1.088587 2.162420 3.331262 36 H 3.477790 4.390948 4.382293 3.706264 2.727271 37 H 5.538480 6.342280 7.177132 7.585963 7.140516 38 H 7.184081 7.806889 8.354700 8.744399 8.444283 39 H 9.205836 9.653724 9.956586 10.338043 10.192340 40 H 8.290827 8.543708 8.222061 8.238228 8.248107 41 H 5.939333 6.357537 6.162707 6.097594 5.930358 42 H 4.315990 5.255450 5.274558 4.259652 2.958287 43 H 4.670254 5.864386 6.283176 5.524001 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613846 2.216930 1.368220 0.000000 25 C 4.865864 3.587784 2.539871 1.475227 0.000000 26 C 6.100898 4.723381 3.020299 2.507313 1.401422 27 C 7.285671 5.975232 4.404354 3.778541 2.422139 28 C 7.450710 6.306151 5.207715 4.267533 2.792417 29 C 6.488270 5.517880 4.955785 3.765193 2.422333 30 C 5.126366 4.131495 3.774817 2.485973 1.400776 31 C 8.831512 7.726765 6.621525 5.705479 4.230374 32 H 6.297320 7.325350 9.051895 9.463113 10.891657 33 H 5.004949 6.456878 8.791505 8.601567 9.775758 34 H 2.958424 3.054233 4.257367 4.664356 6.007921 35 H 4.882089 5.286720 6.702710 6.299759 7.006860 36 H 1.085501 2.132711 4.487613 3.914816 4.949135 37 H 4.931510 3.482869 1.080120 2.213074 2.945948 38 H 6.298282 4.843627 2.718560 2.735312 2.162840 39 H 8.231092 6.870120 5.065367 4.654245 3.406312 40 H 6.949356 6.155257 5.899417 4.635145 3.406688 41 H 4.468871 3.733033 4.043182 2.677204 2.147322 42 H 2.751393 4.143578 6.476986 6.201761 7.348551 43 H 3.087655 4.117418 6.093171 6.141800 7.421058 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721598 2.455543 1.437958 2.455465 3.722566 32 H 11.915071 13.234428 13.614920 12.740903 11.365898 33 H 11.059510 12.181549 12.161579 11.015728 9.766482 34 H 6.925408 8.205170 8.662693 7.960839 6.633962 35 H 8.109112 8.965102 8.855075 7.866980 6.880610 36 H 6.273066 7.337193 7.316504 6.227019 4.935334 37 H 2.908860 4.244462 5.283915 5.315306 4.317300 38 H 1.084479 2.132802 3.385557 3.875010 3.404175 39 H 2.148893 1.084066 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393444 2.147256 1.083372 42 H 8.615620 9.730468 9.748882 8.657833 7.388496 43 H 8.523739 9.739630 9.983857 9.070138 7.753119 31 32 33 34 35 31 C 0.000000 32 H 15.027333 0.000000 33 H 13.451867 4.168927 0.000000 34 H 10.058799 5.528066 6.131074 0.000000 35 H 9.979609 7.856198 7.020257 4.186047 0.000000 36 H 8.635681 6.862969 4.858764 3.969442 5.130721 37 H 6.626172 9.746398 9.768503 4.951854 7.500160 38 H 4.586272 11.770388 11.275256 6.808793 8.466812 39 H 2.674212 14.048106 13.162776 8.982225 9.872558 40 H 2.674195 13.214983 11.196028 8.583281 8.043469 41 H 4.599859 10.737587 8.880432 6.245476 6.216870 42 H 11.057508 5.194267 2.568165 4.799994 6.248273 43 H 11.346343 4.809672 3.514598 4.755869 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626411 2.241040 0.000000 39 H 8.338335 4.694455 2.459320 0.000000 40 H 6.546197 6.338376 4.959186 4.301994 0.000000 41 H 4.127077 4.792700 4.296605 4.958214 2.482296 42 H 2.485795 7.482430 8.849971 10.701231 8.920761 43 H 3.242074 6.968871 8.560271 10.612996 9.504601 41 42 43 41 H 0.000000 42 H 6.565603 0.000000 43 H 7.118084 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4058113777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000218 0.000173 -0.000121 Rot= 1.000000 -0.000003 0.000002 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1935 31. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000190 0.000000255 -0.000000987 2 9 -0.000000107 0.000001498 0.000000076 3 9 0.000000135 0.000001101 0.000001032 4 8 -0.000000226 0.000001489 0.000000761 5 1 0.000000303 0.000001264 -0.000002106 6 7 -0.000000175 0.000001609 0.000000024 7 7 0.000000381 0.000002717 -0.000000763 8 7 0.000001099 0.000000769 0.000000639 9 7 -0.000000447 -0.000000768 0.000000109 10 7 -0.000000502 -0.000003686 0.000000732 11 6 0.000000995 0.000003215 -0.000001607 12 6 -0.000000440 0.000002114 0.000000107 13 6 -0.000000048 0.000001105 0.000000017 14 6 0.000000652 0.000000004 0.000000289 15 6 -0.000000584 0.000002095 0.000000241 16 6 0.000000746 0.000000230 -0.000000239 17 6 0.000000644 0.000002118 -0.000000041 18 6 -0.000000266 0.000000744 0.000000573 19 6 0.000000495 0.000001382 0.000001671 20 6 0.000000418 0.000000532 0.000000652 21 6 0.000000129 0.000000240 0.000000207 22 6 -0.000000028 -0.000000562 -0.000000841 23 6 -0.000000248 -0.000000881 -0.000000468 24 6 -0.000000100 -0.000001164 -0.000000480 25 6 -0.000000135 -0.000001887 -0.000000196 26 6 -0.000000701 -0.000001817 0.000000015 27 6 -0.000000087 -0.000002970 -0.000000876 28 6 -0.000000456 -0.000002043 0.000000763 29 6 -0.000000451 -0.000002796 0.000000606 30 6 -0.000000128 -0.000001045 0.000000700 31 6 -0.000000347 -0.000003482 -0.000000367 32 1 0.000000523 0.000002725 -0.000000675 33 1 0.000000545 0.000001783 0.000000650 34 1 0.000000051 0.000001031 -0.000000565 35 1 0.000000144 0.000001222 0.000001026 36 1 0.000000031 -0.000000131 0.000000308 37 1 -0.000000158 -0.000000972 -0.000001354 38 1 -0.000000483 -0.000002006 -0.000001147 39 1 -0.000000526 -0.000002908 -0.000000701 40 1 -0.000000246 -0.000002314 0.000001085 41 1 -0.000000275 -0.000001559 0.000000848 42 1 0.000000067 0.000000802 0.000000461 43 1 -0.000000006 0.000000942 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001603 RMS 0.000000296 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 41 43 68 70 81 85 88 89 90 91 93 99 109 116 117 118 119 120 121 122 123 127 128 129 130 131 DE= -6.96D-10 DEPred=-8.92D-10 R= 7.80D-01 Trust test= 7.80D-01 RLast= 7.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00040 0.00190 0.00294 0.00300 0.00608 Eigenvalues --- 0.01030 0.01288 0.01523 0.01548 0.01666 Eigenvalues --- 0.01756 0.01833 0.01920 0.01979 0.02027 Eigenvalues --- 0.02060 0.02118 0.02140 0.02176 0.02184 Eigenvalues --- 0.02203 0.02209 0.02256 0.02309 0.02337 Eigenvalues --- 0.02497 0.02547 0.02611 0.02729 0.02864 Eigenvalues --- 0.03035 0.03666 0.03925 0.05051 0.05600 Eigenvalues --- 0.05731 0.05910 0.06652 0.06682 0.07193 Eigenvalues --- 0.07399 0.08310 0.08997 0.10300 0.12309 Eigenvalues --- 0.13051 0.13321 0.14933 0.15573 0.15743 Eigenvalues --- 0.15853 0.15918 0.16004 0.16038 0.16098 Eigenvalues --- 0.16347 0.17136 0.17716 0.19105 0.20593 Eigenvalues --- 0.21857 0.22200 0.22607 0.22832 0.23157 Eigenvalues --- 0.23956 0.24378 0.24570 0.24866 0.25145 Eigenvalues --- 0.25263 0.25927 0.27352 0.27662 0.28592 Eigenvalues --- 0.29370 0.29806 0.30609 0.32157 0.32576 Eigenvalues --- 0.33169 0.33700 0.34218 0.34334 0.34950 Eigenvalues --- 0.35016 0.35063 0.35254 0.35409 0.35453 Eigenvalues --- 0.35559 0.35594 0.35746 0.35916 0.36006 Eigenvalues --- 0.36174 0.36445 0.38647 0.40339 0.41639 Eigenvalues --- 0.42645 0.42883 0.43986 0.45883 0.46038 Eigenvalues --- 0.46646 0.47408 0.48063 0.48578 0.49437 Eigenvalues --- 0.49850 0.50687 0.52179 0.52307 0.53013 Eigenvalues --- 0.53990 0.55042 0.56545 0.60450 0.61603 Eigenvalues --- 0.64887 0.67892 1.29902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.41721741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67634 0.28483 0.03882 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009353 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 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56107 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00001 -0.00001 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92409 0.00000 0.00001 -0.00000 0.00001 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 0.00000 0.00001 -0.00001 0.00000 2.03196 A27 2.14730 -0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07652 0.00000 -0.00000 0.00001 0.00000 2.07652 A30 2.10659 -0.00000 -0.00000 0.00001 0.00000 2.10659 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10968 0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15339 -0.00000 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-0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00001 -0.00001 0.00000 3.14168 A77 3.14163 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0.00001 2.65605 D73 2.74675 -0.00000 -0.00000 -0.00002 -0.00002 2.74673 D74 -0.25208 -0.00000 -0.00000 -0.00002 -0.00002 -0.25210 D75 -0.11274 -0.00000 0.00004 -0.00003 0.00001 -0.11273 D76 3.01561 -0.00000 0.00004 -0.00004 0.00000 3.01561 D77 1.20682 0.00000 0.00003 -0.00002 0.00001 1.20684 D78 -1.94801 0.00000 0.00003 -0.00003 0.00001 -1.94800 D79 -2.73004 0.00000 0.00003 -0.00001 0.00001 -2.73003 D80 0.39831 -0.00000 0.00002 -0.00002 0.00001 0.39832 D81 0.00816 -0.00000 -0.00001 -0.00000 -0.00001 0.00815 D82 -3.13939 -0.00000 0.00001 -0.00002 -0.00001 -3.13940 D83 -3.13244 -0.00000 -0.00002 -0.00000 -0.00002 -3.13247 D84 0.00319 -0.00000 -0.00001 -0.00001 -0.00002 0.00317 D85 -3.05985 -0.00000 -0.00015 -0.00003 -0.00017 -3.06002 D86 0.08306 -0.00000 -0.00015 -0.00001 -0.00016 0.08290 D87 0.08795 -0.00000 -0.00016 -0.00001 -0.00017 0.08778 D88 -3.05233 -0.00000 -0.00017 0.00000 -0.00016 -3.05249 D89 -3.13543 0.00000 -0.00002 0.00001 -0.00000 -3.13544 D90 0.01181 0.00000 -0.00003 0.00001 -0.00002 0.01180 D91 0.00485 -0.00000 -0.00001 -0.00000 -0.00001 0.00484 D92 -3.13109 -0.00000 -0.00002 -0.00001 -0.00003 -3.13111 D93 3.13654 -0.00000 0.00002 -0.00002 -0.00000 3.13653 D94 -0.00395 -0.00000 0.00001 -0.00001 0.00000 -0.00395 D95 -0.00377 0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D97 -0.00248 0.00000 0.00001 0.00001 0.00001 -0.00246 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13355 0.00000 0.00001 0.00001 0.00003 3.13357 D100 -0.00534 0.00000 0.00001 0.00000 0.00001 -0.00532 D101 -0.00103 -0.00000 0.00000 -0.00001 -0.00000 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D103 3.13786 0.00000 0.00001 0.00000 0.00001 3.13787 D104 -0.00215 0.00000 0.00001 -0.00000 0.00000 -0.00215 D105 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00001 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00001 0.00001 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.199438D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646896 5.300950 7.296871 2 9 0 -1.111842 7.920928 3.842853 3 9 0 3.888551 9.620322 3.883635 4 8 0 3.115272 5.624545 4.903750 5 1 0 3.257215 5.387645 3.965614 6 7 0 5.256064 7.457411 0.950129 7 7 0 4.349335 6.053418 2.457865 8 7 0 4.951170 7.088677 3.082010 9 7 0 2.054258 7.542681 8.479327 10 7 0 -0.390998 9.413480 15.446525 11 6 0 4.555429 6.320483 1.180832 12 6 0 5.483288 7.914942 2.169708 13 6 0 4.939535 7.173729 4.534418 14 6 0 3.539826 6.927043 5.063271 15 6 0 2.419474 8.005383 4.927419 16 6 0 1.063614 7.509150 4.595343 17 6 0 0.117127 8.359853 4.155063 18 6 0 0.345522 9.791190 4.256623 19 6 0 1.633130 10.179889 4.202754 20 6 0 2.658697 9.344433 4.365309 21 6 0 3.075525 7.577845 6.296607 22 6 0 2.296262 6.917819 7.364826 23 6 0 1.009119 5.522563 8.872327 24 6 0 1.323793 6.765009 9.351215 25 6 0 0.953313 7.318348 10.667596 26 6 0 0.295921 6.536039 11.626666 27 6 0 -0.053045 7.070010 12.856735 28 6 0 0.257736 8.404724 13.144198 29 6 0 0.917483 9.195940 12.197649 30 6 0 1.260784 8.651241 10.969312 31 6 0 -0.101648 8.963445 14.419499 32 1 0 4.187316 5.673272 0.398034 33 1 0 6.011095 8.818748 2.437579 34 1 0 0.834569 6.458346 4.722719 35 1 0 -0.485983 10.427116 4.555317 36 1 0 3.702728 8.371893 6.689566 37 1 0 0.445170 4.733823 9.348258 38 1 0 0.056655 5.498978 11.418453 39 1 0 -0.561302 6.461132 13.595749 40 1 0 1.155881 10.228447 12.427088 41 1 0 1.771207 9.254591 10.228279 42 1 0 5.326015 8.148694 4.820261 43 1 0 5.584845 6.391825 4.943747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138596 0.000000 3 F 5.944086 5.281433 0.000000 4 O 2.826282 4.926193 4.195811 0.000000 5 H 3.701070 5.051857 4.280287 0.977941 0.000000 6 N 7.612985 7.009489 3.892780 4.855255 4.168030 7 N 5.593331 5.935507 3.868843 2.772939 1.977191 8 N 5.646170 6.166980 2.860242 2.972026 2.558075 9 N 2.567003 5.627091 5.366712 4.194014 5.144404 10 N 9.353223 11.721456 12.331169 11.738828 12.701502 11 C 6.848719 6.462643 4.317269 4.051975 3.211006 12 C 6.916549 6.804057 2.896386 4.281168 3.816793 13 C 4.688275 6.136427 2.741149 2.421635 2.518697 14 C 3.349079 4.910728 2.960895 1.379201 1.911667 15 C 3.677653 3.695079 2.419855 2.480542 2.911947 16 C 3.537601 2.338464 3.597756 2.802883 3.115964 17 C 4.644140 1.341826 3.985735 4.126901 4.327825 18 C 5.576642 2.406864 3.566703 5.044920 5.287141 19 C 5.777351 3.573136 2.345608 4.841415 5.065520 20 C 5.095836 4.064025 1.349320 3.786284 4.021710 21 C 2.868059 4.865456 3.264223 2.399378 3.203673 22 C 1.743720 5.002569 4.685893 2.898316 3.849612 23 C 1.714040 5.962067 7.068932 4.493983 5.398886 24 C 2.543264 6.132742 6.680211 4.928489 5.885572 25 C 3.989077 7.155773 7.741888 6.384745 7.345213 26 C 4.700820 8.030409 9.076030 7.346915 8.293359 27 C 6.077126 9.115656 10.127032 8.682026 9.635363 28 C 6.764201 9.414076 10.020904 9.154229 10.116623 29 C 6.302429 8.691745 8.839127 8.413448 9.367170 30 C 4.986016 7.546465 7.619126 7.027878 7.980513 31 C 8.197750 10.675803 11.285282 10.585193 11.547815 32 H 7.361134 6.708190 5.274266 4.631752 3.697877 33 H 7.418480 7.315539 2.690501 4.966963 4.657383 34 H 2.936954 2.588789 4.475373 2.435077 2.754782 35 H 6.192162 2.679604 4.498735 6.012914 6.305200 36 H 3.745124 5.611348 3.076744 3.328989 4.064989 37 H 2.444170 6.549153 8.099187 5.260844 6.108022 38 H 4.422162 8.038715 9.404380 7.198073 8.111769 39 H 6.774809 9.876897 11.140324 9.474594 10.415036 40 H 7.130249 9.173675 8.990433 9.035251 9.972238 41 H 4.923402 7.131921 6.698612 6.582884 7.508826 42 H 5.270593 6.515613 2.260367 3.356440 3.554398 43 H 4.715362 6.956705 3.797952 2.586332 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182154 6.613870 6.142413 0.000000 10 N 15.679956 14.229057 13.668383 7.617153 0.000000 11 C 1.355256 1.320838 2.088351 7.811380 15.412455 12 C 1.322247 2.198671 1.340954 7.190835 14.595435 13 C 3.609403 2.432181 1.454942 4.901352 12.349298 14 C 4.488285 2.864728 2.437911 3.775627 11.377421 15 C 4.915827 3.692320 3.264256 3.600489 10.978756 16 C 5.555799 4.181379 4.192859 4.008470 11.112629 17 C 6.123289 5.109961 5.112269 4.808274 11.351891 18 C 6.363399 5.765152 5.467658 5.080039 11.220474 19 C 5.578271 5.239290 4.671300 5.041953 11.450191 20 C 4.687283 4.162616 3.462762 4.531754 11.493422 21 C 5.775299 4.322315 3.753793 2.410081 9.955267 22 C 7.085190 5.388929 5.041849 1.300435 8.874883 23 C 9.194639 7.251494 7.177760 2.308169 7.766573 24 C 9.301635 7.561649 7.250211 1.377876 6.863506 25 C 10.628366 8.974001 8.577688 2.459864 5.388406 26 C 11.808488 10.036433 9.746173 3.743104 4.831444 27 C 13.042392 11.338029 10.981246 4.881173 3.509000 28 C 13.212721 11.681932 11.180694 5.072636 2.595988 29 C 12.180003 10.794278 10.188526 4.225097 3.509222 30 C 10.852258 9.419796 8.847038 2.838755 4.832684 31 C 14.573851 13.090461 12.553261 6.477048 1.158032 32 H 2.151787 2.100873 3.128989 8.564573 16.168092 33 H 2.153095 3.226284 2.128821 7.334004 14.511140 34 H 5.897473 4.200846 4.476120 4.095794 11.190838 35 H 7.401867 6.849002 6.548163 5.492781 10.938688 36 H 6.015835 4.868338 4.027370 2.570659 9.722542 37 H 10.054411 8.028782 8.069401 3.351699 7.732220 38 H 11.851376 9.951212 9.796923 4.099464 5.634633 39 H 13.955143 12.179205 11.887804 5.847109 3.488658 40 H 12.498429 11.270067 10.563752 4.858522 3.489127 41 H 10.072643 8.790539 8.116188 2.463653 5.650705 42 H 3.932008 3.305299 2.070184 4.945746 12.132659 43 H 4.146390 2.796535 2.086435 5.127361 12.455900 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481681 2.537107 0.000000 14 C 4.058658 3.622940 1.516485 0.000000 15 C 4.630131 4.123118 2.682687 1.560917 0.000000 16 C 5.026390 5.057855 3.890885 2.586394 1.481512 17 C 5.718707 5.738925 4.980604 3.820033 2.454176 18 C 6.263355 5.854243 5.294641 4.365501 2.817863 19 C 5.706738 4.907848 4.480994 3.867426 2.423211 20 C 4.783593 3.852586 3.153216 2.665954 1.471818 21 C 5.471949 4.789806 2.596758 1.469774 1.577297 22 C 6.610782 6.175811 3.881185 2.616045 2.671877 23 C 8.507179 8.406352 6.082103 4.783926 4.869886 24 C 8.797513 8.378412 6.036736 4.829443 4.723242 25 C 10.196552 9.648352 7.316199 6.184790 5.964166 26 C 11.282966 10.874015 8.501164 7.331709 7.179719 27 C 12.574838 12.065547 9.705544 8.582962 8.358368 28 C 12.881629 12.164938 9.877394 8.846301 8.505765 29 C 11.952957 11.092661 8.887708 7.932460 7.518620 30 C 10.587798 9.787988 7.558050 6.561113 6.185803 31 C 14.280613 13.503638 11.239726 10.244328 9.867802 32 H 1.080353 3.137429 4.463953 4.873974 5.392526 33 H 3.152730 1.080371 2.872466 4.071852 4.445291 34 H 5.138947 5.500012 4.171089 2.766599 2.224219 35 H 7.325805 6.901764 6.326232 5.358700 3.800649 36 H 5.939826 4.879376 2.758615 2.181505 2.210482 37 H 9.280009 9.329186 7.023213 5.722606 5.843354 38 H 11.212615 10.992020 8.604490 7.386486 7.348367 39 H 13.428734 13.007884 10.624253 9.478371 9.295681 40 H 12.381736 11.370690 9.270469 8.414765 7.923618 41 H 9.910458 8.973002 6.840201 5.934880 5.484513 42 H 4.145070 2.665484 1.087028 2.177603 2.912045 43 H 3.901835 3.166305 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758862 2.369191 1.346077 0.000000 20 C 2.442431 2.733711 2.358428 1.332741 0.000000 21 C 2.635679 3.734951 4.063662 3.638043 2.650374 22 C 3.088548 4.138921 4.660748 4.591246 3.875166 23 C 4.716152 5.576597 6.321887 6.624574 6.135226 24 C 4.820763 5.567725 6.005802 6.185770 5.770152 25 C 6.076251 6.648084 6.898184 7.102447 6.836094 26 C 7.139734 7.693056 8.057047 8.377365 8.136159 27 C 8.348076 8.798395 9.029153 9.349114 9.199503 28 C 8.633332 8.990346 8.995498 9.219129 9.149675 29 C 7.788561 8.125442 7.983819 8.086944 8.024925 30 C 6.478482 6.915695 6.870035 6.947065 6.785833 31 C 9.999342 10.284494 10.206330 10.434130 10.433187 32 H 5.544850 6.156250 6.826810 6.427235 5.617239 33 H 5.554149 6.156232 6.029368 4.912752 3.902699 34 H 1.082994 2.110139 3.400627 3.841607 3.432883 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477789 4.390943 4.382288 3.706254 2.727270 37 H 5.538511 6.342316 7.177160 7.585979 7.140532 38 H 7.183981 7.806733 8.354539 8.744284 8.444227 39 H 9.205760 9.653599 9.956450 10.337942 10.192293 40 H 8.290918 8.543831 8.222188 8.238313 8.248164 41 H 5.939463 6.357711 6.162888 6.097720 5.930440 42 H 4.315979 5.255434 5.274542 4.259632 2.958269 43 H 4.670260 5.864391 6.283178 5.523997 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865868 3.587788 2.539872 1.475228 0.000000 26 C 6.100909 4.723389 3.020293 2.507314 1.401423 27 C 7.285680 5.975238 4.404350 3.778542 2.422139 28 C 7.450716 6.306157 5.207717 4.267536 2.792418 29 C 6.488272 5.517884 4.955791 3.765196 2.422333 30 C 5.126367 4.131499 3.774826 2.485976 1.400777 31 C 8.831517 7.726769 6.621525 5.705480 4.230374 32 H 6.297352 7.325378 9.051921 9.463144 10.891692 33 H 5.004948 6.456878 8.791506 8.601570 9.775763 34 H 2.958426 3.054241 4.257393 4.664371 6.007933 35 H 4.882087 5.286718 6.702726 6.299758 7.006852 36 H 1.085501 2.132710 4.487611 3.914816 4.949138 37 H 4.931511 3.482869 1.080120 2.213075 2.945951 38 H 6.298299 4.843639 2.718548 2.735314 2.162842 39 H 8.231103 6.870127 5.065359 4.654245 3.406312 40 H 6.949354 6.155260 5.899425 4.635148 3.406688 41 H 4.468867 3.733035 4.043194 2.677208 2.147322 42 H 2.751394 4.143582 6.476989 6.201767 7.348560 43 H 3.087646 4.117411 6.093162 6.141792 7.421050 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455463 3.722564 32 H 11.915095 13.234454 13.614959 12.740954 11.365949 33 H 11.059534 12.181572 12.161589 11.015722 9.766472 34 H 6.925363 8.205133 8.662703 7.960896 6.634031 35 H 8.108997 8.964995 8.855059 7.867068 6.880716 36 H 6.273089 7.337213 7.316510 6.227007 4.935317 37 H 2.908849 4.244455 5.283920 5.315317 4.317314 38 H 1.084479 2.132799 3.385556 3.875009 3.404176 39 H 2.148891 1.084066 2.156913 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615663 9.730507 9.748894 8.657814 7.388470 43 H 8.523786 9.739667 9.983850 9.070084 7.753057 31 32 33 34 35 31 C 0.000000 32 H 15.027372 0.000000 33 H 13.451876 4.168925 0.000000 34 H 10.058805 5.528124 6.131052 0.000000 35 H 9.979586 7.856319 7.020234 4.186050 0.000000 36 H 8.635686 6.862999 4.858769 3.969444 5.130717 37 H 6.626175 9.746421 9.768501 4.951890 7.500193 38 H 4.586269 11.770402 11.275297 6.808699 8.466618 39 H 2.674213 14.048124 13.162808 8.982156 9.872392 40 H 2.674193 13.215043 11.196010 8.583368 8.043629 41 H 4.599856 10.737651 8.880406 6.245596 6.217091 42 H 11.057518 5.194270 2.568167 4.799988 6.248258 43 H 11.346334 4.809668 3.514615 4.755881 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626451 2.241007 0.000000 39 H 8.338365 4.694440 2.459315 0.000000 40 H 6.546173 6.338391 4.959185 4.301994 0.000000 41 H 4.127035 4.792719 4.296607 4.958212 2.482294 42 H 2.485796 7.482429 8.850044 10.701288 8.920718 43 H 3.242055 6.968855 8.560367 10.613062 9.504514 41 42 43 41 H 0.000000 42 H 6.565541 0.000000 43 H 7.117973 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277819 0.0637783 0.0619045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4027470607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000090 -0.000071 0.000048 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1947 63. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000017 -0.000000393 -0.000001178 2 9 0.000000434 0.000001446 -0.000000256 3 9 0.000000350 0.000001370 0.000000987 4 8 0.000000286 0.000000213 -0.000001734 5 1 0.000000031 0.000001201 -0.000000192 6 7 0.000000399 0.000002914 0.000000824 7 7 0.000000285 0.000001153 -0.000000583 8 7 -0.000000376 0.000002324 -0.000000022 9 7 -0.000000101 -0.000000441 0.000000192 10 7 -0.000000663 -0.000003843 0.000000558 11 6 0.000000067 0.000002059 -0.000000138 12 6 0.000001130 0.000002106 0.000000223 13 6 0.000000299 0.000000843 -0.000000044 14 6 -0.000000236 0.000001684 -0.000000570 15 6 0.000000229 0.000000142 0.000000062 16 6 -0.000000166 0.000001484 -0.000000016 17 6 -0.000000164 0.000000463 0.000000626 18 6 0.000000835 0.000001853 0.000000981 19 6 0.000000153 0.000000806 0.000000889 20 6 0.000000132 0.000001631 0.000000814 21 6 0.000000192 0.000000181 -0.000000021 22 6 -0.000000203 -0.000000194 0.000000173 23 6 -0.000000199 -0.000000816 -0.000001190 24 6 -0.000000134 -0.000000809 -0.000000475 25 6 -0.000000428 -0.000001469 -0.000000350 26 6 0.000000023 -0.000002212 -0.000001156 27 6 -0.000000794 -0.000002375 -0.000000268 28 6 -0.000000429 -0.000003194 0.000000058 29 6 -0.000000113 -0.000001932 0.000000452 30 6 -0.000000325 -0.000002486 0.000000202 31 6 -0.000000293 -0.000002762 0.000001124 32 1 0.000000170 0.000002855 -0.000000694 33 1 0.000000213 0.000001881 0.000000934 34 1 0.000000120 0.000001032 -0.000000542 35 1 0.000000175 0.000001056 0.000001042 36 1 0.000000111 0.000000259 0.000000544 37 1 -0.000000388 -0.000001141 -0.000001417 38 1 -0.000000207 -0.000001806 -0.000001005 39 1 -0.000000474 -0.000002828 -0.000000568 40 1 -0.000000339 -0.000002453 0.000001142 41 1 -0.000000020 -0.000001317 0.000000526 42 1 0.000000289 0.000000940 0.000000419 43 1 0.000000111 0.000000575 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001073 RMS 0.000000227 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 68 84 90 91 93 116 117 118 120 122 123 128 129 130 131 132 DE= -2.23D-11 DEPred=-1.20D-10 R= 1.86D-01 Trust test= 1.86D-01 RLast= 3.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00013 0.00195 0.00266 0.00303 0.00734 Eigenvalues --- 0.00993 0.01270 0.01518 0.01613 0.01726 Eigenvalues --- 0.01825 0.01841 0.01927 0.01995 0.02026 Eigenvalues --- 0.02088 0.02130 0.02157 0.02179 0.02189 Eigenvalues --- 0.02200 0.02207 0.02258 0.02268 0.02346 Eigenvalues --- 0.02503 0.02546 0.02624 0.02731 0.02944 Eigenvalues --- 0.03156 0.03638 0.04102 0.05215 0.05675 Eigenvalues --- 0.05793 0.05930 0.06697 0.06721 0.07113 Eigenvalues --- 0.07391 0.08265 0.08988 0.09955 0.12379 Eigenvalues --- 0.13028 0.13316 0.15045 0.15564 0.15761 Eigenvalues --- 0.15825 0.15913 0.16004 0.16031 0.16100 Eigenvalues --- 0.16414 0.17183 0.17882 0.19254 0.20628 Eigenvalues --- 0.21846 0.22346 0.22467 0.22910 0.23388 Eigenvalues --- 0.23982 0.24400 0.24650 0.24795 0.25108 Eigenvalues --- 0.25378 0.25955 0.27503 0.27782 0.28868 Eigenvalues --- 0.29687 0.30054 0.30494 0.32379 0.32460 Eigenvalues --- 0.32927 0.33662 0.34206 0.34479 0.34888 Eigenvalues --- 0.35043 0.35103 0.35304 0.35409 0.35444 Eigenvalues --- 0.35573 0.35600 0.35782 0.35950 0.36163 Eigenvalues --- 0.36294 0.36400 0.38553 0.40586 0.41677 Eigenvalues --- 0.42631 0.42671 0.43595 0.45871 0.46073 Eigenvalues --- 0.46848 0.47369 0.47934 0.48885 0.49567 Eigenvalues --- 0.50135 0.51730 0.52245 0.52389 0.53039 Eigenvalues --- 0.54100 0.55114 0.56574 0.60549 0.61557 Eigenvalues --- 0.64599 0.67780 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.12379016D-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= 1.27975558D-04 Quartic linear search produced a step of -0.46681. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55366 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00579 -0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07652 -0.00000 -0.00000 0.00000 0.00000 2.07652 A30 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A31 2.10010 0.00000 0.00000 -0.00000 0.00000 2.10010 A32 2.08540 -0.00000 -0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 -0.00000 2.08172 A37 2.01753 0.00000 0.00000 0.00000 0.00000 2.01753 A38 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 0.00000 0.00000 -0.00000 -0.00000 2.15339 A41 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 0.00000 0.00000 0.00000 2.08499 A44 2.18385 -0.00000 -0.00000 0.00000 0.00000 2.18385 A45 2.03214 0.00000 0.00000 -0.00000 0.00000 2.03214 A46 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A47 1.93509 0.00000 0.00000 -0.00000 -0.00000 1.93509 A48 1.94949 0.00000 0.00000 0.00000 0.00000 1.94949 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 0.00000 -0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A54 2.25102 0.00000 -0.00000 0.00000 -0.00000 2.25101 A55 1.99650 0.00000 0.00000 0.00000 0.00000 1.99651 A56 2.07839 -0.00000 -0.00000 0.00000 -0.00000 2.07839 A57 2.20827 0.00000 0.00000 -0.00000 -0.00000 2.20827 A58 2.11658 0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 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-0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.540719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646851 5.300962 7.296855 2 9 0 -1.111826 7.920963 3.842831 3 9 0 3.888588 9.620309 3.883659 4 8 0 3.115257 5.624537 4.903751 5 1 0 3.257193 5.387640 3.965613 6 7 0 5.256066 7.457418 0.950144 7 7 0 4.349308 6.053427 2.457864 8 7 0 4.951170 7.088664 3.082019 9 7 0 2.054256 7.542677 8.479329 10 7 0 -0.390983 9.413469 15.446533 11 6 0 4.555404 6.320504 1.180833 12 6 0 5.483307 7.914927 2.169727 13 6 0 4.939538 7.173701 4.534427 14 6 0 3.539825 6.927032 5.063276 15 6 0 2.419484 8.005382 4.927421 16 6 0 1.063620 7.509163 4.595340 17 6 0 0.117146 8.359875 4.155052 18 6 0 0.345556 9.791211 4.256609 19 6 0 1.633168 10.179896 4.202748 20 6 0 2.658726 9.344430 4.365316 21 6 0 3.075527 7.577836 6.296611 22 6 0 2.296251 6.917816 7.364825 23 6 0 1.009071 5.522578 8.872309 24 6 0 1.323773 6.765012 9.351208 25 6 0 0.953302 7.318348 10.667592 26 6 0 0.296020 6.536004 11.626707 27 6 0 -0.052943 7.069975 12.856778 28 6 0 0.257740 8.404721 13.144199 29 6 0 0.917385 9.195970 12.197606 30 6 0 1.260679 8.651272 10.969266 31 6 0 -0.101635 8.963440 14.419504 32 1 0 4.187269 5.673314 0.398028 33 1 0 6.011135 8.818717 2.437608 34 1 0 0.834563 6.458362 4.722717 35 1 0 -0.485945 10.427146 4.555294 36 1 0 3.702735 8.371877 6.689574 37 1 0 0.445091 4.733853 9.348228 38 1 0 0.056844 5.498916 11.418530 39 1 0 -0.561116 6.461071 13.595829 40 1 0 1.155710 10.228501 12.427013 41 1 0 1.771024 9.254647 10.228199 42 1 0 5.326035 8.148656 4.820281 43 1 0 5.584834 6.391780 4.943748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138578 0.000000 3 F 5.944077 5.281437 0.000000 4 O 2.826281 4.926190 4.195811 0.000000 5 H 3.701065 5.051843 4.280288 0.977941 0.000000 6 N 7.612981 7.009462 3.892763 4.855257 4.168037 7 N 5.593327 5.935470 3.868825 2.772939 1.977194 8 N 5.646170 6.166966 2.860233 2.972028 2.558081 9 N 2.567004 5.627102 5.366704 4.194013 5.144402 10 N 9.353221 11.721480 12.331163 11.738824 12.701497 11 C 6.848713 6.462599 4.317248 4.051976 3.211011 12 C 6.916549 6.804049 2.896381 4.281172 3.816801 13 C 4.688277 6.136425 2.741148 2.421634 2.518700 14 C 3.349078 4.910726 2.960891 1.379202 1.911667 15 C 3.677644 3.695079 2.419854 2.480541 2.911941 16 C 3.537583 2.338464 3.597759 2.802882 3.115955 17 C 4.644122 1.341826 3.985740 4.126900 4.327813 18 C 5.576630 2.406865 3.566703 5.044919 5.287130 19 C 5.777342 3.573138 2.345607 4.841415 5.065512 20 C 5.095827 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865459 3.264216 2.399378 3.203672 22 C 1.743720 5.002572 4.685885 2.898315 3.849609 23 C 1.714040 5.962055 7.068922 4.493982 5.398882 24 C 2.543264 6.132746 6.680202 4.928487 5.885567 25 C 3.989076 7.155785 7.741878 6.384741 7.345207 26 C 4.700819 8.030496 9.076028 7.346906 8.293350 27 C 6.077126 9.115736 10.127030 8.682018 9.635355 28 C 6.764199 9.414094 10.020893 9.154224 10.116616 29 C 6.302426 8.691697 8.839107 8.413448 9.367165 30 C 4.986012 7.546403 7.619105 7.027878 7.980508 31 C 8.197748 10.675825 11.285273 10.585189 11.547809 32 H 7.361126 6.708129 5.274240 4.631752 3.697880 33 H 7.418481 7.315544 2.690506 4.966967 4.657391 34 H 2.936933 2.588789 4.475377 2.435078 2.754775 35 H 6.192152 2.679605 4.498735 6.012914 6.305190 36 H 3.745126 5.611351 3.076732 3.328990 4.064990 37 H 2.444172 6.549126 8.099176 5.260845 6.108020 38 H 4.422162 8.038863 9.404383 7.198057 8.111756 39 H 6.774810 9.877020 11.140327 9.474584 10.415027 40 H 7.130245 9.173583 8.990407 9.035253 9.972235 41 H 4.923396 7.131792 6.698580 6.582888 7.508823 42 H 5.270596 6.515620 2.260372 3.356439 3.554402 43 H 4.715369 6.956699 3.797952 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142409 0.000000 10 N 15.679943 14.229047 13.668377 7.617152 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412443 12 C 1.322247 2.198672 1.340954 7.190830 14.595427 13 C 3.609401 2.432180 1.454942 4.901351 12.349295 14 C 4.488279 2.864720 2.437908 3.775626 11.377419 15 C 4.915811 3.692298 3.264247 3.600491 10.978760 16 C 5.555784 4.181354 4.192851 4.008472 11.112635 17 C 6.123264 5.109927 5.112256 4.808282 11.351907 18 C 6.363364 5.765114 5.467641 5.080051 11.220499 19 C 5.578236 5.239255 4.671283 5.041962 11.450210 20 C 4.687258 4.162589 3.462749 4.531755 11.493427 21 C 5.775289 4.322305 3.753788 2.410080 9.955266 22 C 7.085182 5.388922 5.041845 1.300435 8.874882 23 C 9.194633 7.251489 7.177759 2.308169 7.766570 24 C 9.301626 7.561641 7.250206 1.377876 6.863505 25 C 10.628354 8.973991 8.577681 2.459862 5.388406 26 C 11.808475 10.036420 9.746155 3.743097 4.831444 27 C 13.042378 11.338016 10.981230 4.881168 3.508998 28 C 13.212707 11.681921 11.180686 5.072633 2.595989 29 C 12.179988 10.794269 10.188526 4.225096 3.509226 30 C 10.852245 9.419788 8.847040 2.838756 4.832686 31 C 14.573837 13.090451 12.553253 6.477045 1.158032 32 H 2.151787 2.100873 3.128989 8.564560 16.168076 33 H 2.153095 3.226285 2.128821 7.334000 14.511133 34 H 5.897466 4.200829 4.476116 4.095793 11.190838 35 H 7.401830 6.848964 6.548146 5.492798 10.938723 36 H 6.015823 4.868330 4.027365 2.570658 9.722540 37 H 10.054408 8.028780 8.069403 3.351700 7.732215 38 H 11.851361 9.951195 9.796894 4.099453 5.634633 39 H 13.955131 12.179192 11.887782 5.847103 3.488654 40 H 12.498414 11.270061 10.563759 4.858524 3.489131 41 H 10.072629 8.790533 8.116199 2.463658 5.650709 42 H 3.932005 3.305298 2.070183 4.945744 12.132654 43 H 4.146390 2.796538 2.086435 5.127365 12.455902 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516484 0.000000 15 C 4.630107 4.123114 2.682687 1.560916 0.000000 16 C 5.026362 5.057853 3.890885 2.586393 1.481512 17 C 5.718667 5.738918 4.980603 3.820032 2.454176 18 C 6.263307 5.854229 5.294640 4.365499 2.817863 19 C 5.706693 4.907834 4.480994 3.867425 2.423212 20 C 4.783560 3.852577 3.153216 2.665952 1.471818 21 C 5.471938 4.789802 2.596759 1.469774 1.577298 22 C 6.610772 6.175807 3.881185 2.616045 2.671876 23 C 8.507172 8.406351 6.082105 4.783925 4.869879 24 C 8.797503 8.378407 6.036735 4.829441 4.723240 25 C 10.196540 9.648345 7.316195 6.184787 5.964165 26 C 11.282956 10.873999 8.501139 7.331699 7.179736 27 C 12.574827 12.065532 9.705522 8.582954 8.358384 28 C 12.881615 12.164928 9.877389 8.846297 8.505765 29 C 11.952940 11.092658 8.887722 7.932461 7.518603 30 C 10.587781 9.787986 7.558067 6.561115 6.185781 31 C 14.280600 13.503629 11.239721 10.244325 9.867804 32 H 1.080353 3.137429 4.463952 4.873965 5.392495 33 H 3.152730 1.080371 2.872464 4.071852 4.445294 34 H 5.138930 5.500014 4.171089 2.766599 2.224219 35 H 7.325755 6.901750 6.326232 5.358700 3.800650 36 H 5.939815 4.879370 2.758617 2.181505 2.210483 37 H 9.280005 9.329187 7.023219 5.722607 5.843344 38 H 11.212604 10.991996 8.604446 7.386469 7.348397 39 H 13.428725 13.007865 10.624220 9.478359 9.295707 40 H 12.381718 11.370693 9.270495 8.414769 7.923590 41 H 9.910439 8.973008 6.840238 5.934887 5.484470 42 H 4.145068 2.665483 1.087028 2.177605 2.912052 43 H 3.901838 3.166303 1.093320 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635680 3.734954 4.063666 3.638046 2.650374 22 C 3.088546 4.138921 4.660752 4.591249 3.875164 23 C 4.716139 5.576585 6.321880 6.624569 6.135219 24 C 4.820760 5.567726 6.005808 6.185774 5.770149 25 C 6.076251 6.648091 6.898196 7.102456 6.836093 26 C 7.139774 7.693122 8.057119 8.377415 8.136181 27 C 8.348111 8.798455 9.029221 9.349161 9.199523 28 C 8.633334 8.990358 8.995516 9.219142 9.149676 29 C 7.788527 8.125399 7.983779 8.086915 8.024903 30 C 6.478439 6.915640 6.869983 6.947028 6.785806 31 C 9.999347 10.284509 10.206352 10.434146 10.433189 32 H 5.544813 6.156196 6.826747 6.427178 5.617198 33 H 5.554155 6.156238 6.029369 4.912751 3.902702 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304146 2.190324 1.088587 2.162421 3.331264 36 H 3.477790 4.390945 4.382291 3.706257 2.727268 37 H 5.538491 6.342292 7.177142 7.585966 7.140520 38 H 7.184053 7.806845 8.354655 8.744363 8.444265 39 H 9.205817 9.653691 9.956551 10.338013 10.192326 40 H 8.290862 8.543753 8.222109 8.238256 8.248128 41 H 5.939380 6.357597 6.162771 6.097634 5.930386 42 H 4.315986 5.255442 5.274551 4.259642 2.958279 43 H 4.670257 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539871 1.475227 0.000000 26 C 6.100901 4.723383 3.020296 2.507313 1.401422 27 C 7.285674 5.975233 4.404351 3.778541 2.422138 28 C 7.450713 6.306154 5.207714 4.267534 2.792417 29 C 6.488272 5.517882 4.955786 3.765194 2.422333 30 C 5.126367 4.131498 3.774820 2.485974 1.400776 31 C 8.831514 7.726767 6.621523 5.705479 4.230374 32 H 6.297337 7.325367 9.051912 9.463131 10.891677 33 H 5.004946 6.456877 8.791505 8.601566 9.775756 34 H 2.958426 3.054237 4.257377 4.664364 6.007929 35 H 4.882094 5.286726 6.702722 6.299770 7.006871 36 H 1.085501 2.132711 4.487613 3.914815 4.949135 37 H 4.931511 3.482869 1.080120 2.213075 2.945949 38 H 6.298286 4.843630 2.718554 2.735311 2.162841 39 H 8.231095 6.870122 5.065362 4.654244 3.406312 40 H 6.949357 6.155260 5.899419 4.635146 3.406688 41 H 4.468871 3.733035 4.043186 2.677206 2.147322 42 H 2.751395 4.143581 6.476991 6.201764 7.348555 43 H 3.087651 4.117415 6.093169 6.141795 7.421051 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915087 13.234444 13.614942 12.740929 11.365924 33 H 11.059515 12.181553 12.161580 11.015723 9.766476 34 H 6.925398 8.205162 8.662701 7.960862 6.633988 35 H 8.109090 8.965084 8.855086 7.867024 6.880658 36 H 6.273072 7.337198 7.316506 6.227016 4.935328 37 H 2.908855 4.244458 5.283916 5.315308 4.317305 38 H 1.084479 2.132801 3.385557 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615634 9.730481 9.748887 8.657828 7.388489 43 H 8.523749 9.739637 9.983850 9.070116 7.753095 31 32 33 34 35 31 C 0.000000 32 H 15.027355 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058805 5.528098 6.131060 0.000000 35 H 9.979618 7.856253 7.020235 4.186050 0.000000 36 H 8.635682 6.862985 4.858764 3.969443 5.130724 37 H 6.626172 9.746413 9.768502 4.951866 7.500176 38 H 4.586271 11.770399 11.275266 6.808766 8.466763 39 H 2.674213 14.048120 13.162784 8.982207 9.872521 40 H 2.674194 13.215013 11.196020 8.583313 8.043535 41 H 4.599858 10.737619 8.880421 6.245519 6.216954 42 H 11.057512 5.194269 2.568165 4.799993 6.248268 43 H 11.346335 4.809673 3.514611 4.755876 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626421 2.241028 0.000000 39 H 8.338343 4.694448 2.459318 0.000000 40 H 6.546190 6.338380 4.959185 4.301994 0.000000 41 H 4.127064 4.792706 4.296606 4.958213 2.482295 42 H 2.485797 7.482433 8.849994 10.701250 8.920749 43 H 3.242065 6.968868 8.560297 10.613011 9.504569 41 42 43 41 H 0.000000 42 H 6.565585 0.000000 43 H 7.118046 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277827 0.0637783 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4043303783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000073 0.000055 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1930 1842. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000136 -0.000000271 -0.000000947 2 9 0.000000410 0.000001502 -0.000000013 3 9 0.000000434 0.000001356 0.000000944 4 8 0.000000154 0.000000765 -0.000001251 5 1 0.000000096 0.000001272 -0.000000542 6 7 0.000000603 0.000002807 0.000000029 7 7 0.000000235 0.000001830 -0.000000488 8 7 0.000000152 0.000001705 -0.000000220 9 7 0.000000040 -0.000000636 -0.000000187 10 7 -0.000000518 -0.000003633 0.000000635 11 6 0.000000201 0.000002190 -0.000000080 12 6 0.000000355 0.000002003 0.000000471 13 6 0.000000252 0.000000993 -0.000000086 14 6 -0.000000066 0.000000636 -0.000000168 15 6 0.000000369 0.000000772 0.000000450 16 6 -0.000000002 0.000001240 -0.000000178 17 6 0.000000060 0.000001129 0.000000068 18 6 0.000000284 0.000001405 0.000000971 19 6 -0.000000011 0.000001236 0.000000977 20 6 0.000000133 0.000001081 0.000000857 21 6 0.000000116 0.000000323 -0.000000153 22 6 -0.000000096 -0.000000029 -0.000000150 23 6 -0.000000154 -0.000000978 -0.000001100 24 6 -0.000000266 -0.000001091 -0.000000454 25 6 -0.000000267 -0.000001619 -0.000000180 26 6 -0.000000409 -0.000002122 -0.000000606 27 6 -0.000000492 -0.000002591 -0.000000267 28 6 -0.000000345 -0.000002740 0.000000100 29 6 -0.000000236 -0.000002155 0.000000602 30 6 -0.000000184 -0.000001730 0.000000417 31 6 -0.000000515 -0.000003319 0.000000578 32 1 0.000000337 0.000002820 -0.000000709 33 1 0.000000315 0.000001844 0.000000849 34 1 0.000000132 0.000000991 -0.000000593 35 1 0.000000326 0.000001006 0.000001067 36 1 0.000000030 0.000000027 0.000000507 37 1 -0.000000231 -0.000000991 -0.000001364 38 1 -0.000000380 -0.000001882 -0.000001045 39 1 -0.000000487 -0.000002846 -0.000000710 40 1 -0.000000284 -0.000002426 0.000001100 41 1 -0.000000164 -0.000001454 0.000000714 42 1 0.000000177 0.000000798 0.000000468 43 1 0.000000030 0.000000783 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000071 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 131 133 DE= 1.36D-12 DEPred=-2.54D-11 R=-5.37D-02 Trust test=-5.37D-02 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00160 0.00255 0.00278 0.00726 Eigenvalues --- 0.01101 0.01265 0.01505 0.01613 0.01731 Eigenvalues --- 0.01809 0.01829 0.01934 0.01996 0.02024 Eigenvalues --- 0.02092 0.02136 0.02165 0.02179 0.02196 Eigenvalues --- 0.02206 0.02227 0.02259 0.02314 0.02332 Eigenvalues --- 0.02480 0.02557 0.02640 0.02767 0.02905 Eigenvalues --- 0.03266 0.03647 0.03992 0.05247 0.05696 Eigenvalues --- 0.05797 0.05914 0.06548 0.06711 0.07155 Eigenvalues --- 0.07384 0.08309 0.09022 0.10234 0.12372 Eigenvalues --- 0.13006 0.13686 0.14963 0.15581 0.15704 Eigenvalues --- 0.15806 0.15918 0.16004 0.16015 0.16098 Eigenvalues --- 0.16358 0.17204 0.17839 0.19402 0.20667 Eigenvalues --- 0.21873 0.22355 0.22583 0.22927 0.23418 Eigenvalues --- 0.23928 0.24345 0.24676 0.24848 0.25118 Eigenvalues --- 0.25397 0.25962 0.27375 0.27906 0.28488 Eigenvalues --- 0.29104 0.30193 0.30703 0.32063 0.32505 Eigenvalues --- 0.33119 0.33377 0.34215 0.34484 0.34901 Eigenvalues --- 0.35049 0.35106 0.35278 0.35414 0.35456 Eigenvalues --- 0.35536 0.35636 0.35787 0.35952 0.36129 Eigenvalues --- 0.36171 0.36533 0.38410 0.40745 0.42180 Eigenvalues --- 0.42398 0.42657 0.44430 0.45522 0.45897 Eigenvalues --- 0.46168 0.47384 0.48153 0.48838 0.49783 Eigenvalues --- 0.50122 0.52029 0.52260 0.52908 0.53771 Eigenvalues --- 0.54404 0.55473 0.56519 0.60389 0.61415 Eigenvalues --- 0.64757 0.67978 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.25825260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26003 0.73997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45747 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 -0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 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-0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.191965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646903 5.300945 7.296871 2 9 0 -1.111835 7.920930 3.842869 3 9 0 3.888566 9.620315 3.883648 4 8 0 3.115277 5.624537 4.903752 5 1 0 3.257212 5.387639 3.965615 6 7 0 5.256045 7.457430 0.950131 7 7 0 4.349314 6.053430 2.457860 8 7 0 4.951166 7.088677 3.082009 9 7 0 2.054263 7.542677 8.479327 10 7 0 -0.391007 9.413486 15.446515 11 6 0 4.555399 6.320507 1.180827 12 6 0 5.483288 7.914944 2.169712 13 6 0 4.939543 7.173716 4.534417 14 6 0 3.539834 6.927036 5.063274 15 6 0 2.419484 8.005377 4.927426 16 6 0 1.063621 7.509148 4.595357 17 6 0 0.117136 8.359852 4.155079 18 6 0 0.345536 9.791189 4.256635 19 6 0 1.633145 10.179884 4.202760 20 6 0 2.658710 9.344427 4.365317 21 6 0 3.075539 7.577837 6.296612 22 6 0 2.296273 6.917812 7.364829 23 6 0 1.009114 5.522562 8.872321 24 6 0 1.323790 6.765007 9.351210 25 6 0 0.953306 7.318348 10.667589 26 6 0 0.295940 6.536033 11.626671 27 6 0 -0.053029 7.070009 12.856738 28 6 0 0.257728 8.404731 13.144188 29 6 0 0.917453 9.195952 12.197627 30 6 0 1.260753 8.651250 10.969291 31 6 0 -0.101653 8.963453 14.419489 32 1 0 4.187267 5.673310 0.398026 33 1 0 6.011107 8.818742 2.437588 34 1 0 0.834574 6.458345 4.722736 35 1 0 -0.485966 10.427118 4.555330 36 1 0 3.702743 8.371884 6.689571 37 1 0 0.445155 4.733826 9.348247 38 1 0 0.056698 5.498965 11.418469 39 1 0 -0.561267 6.461126 13.595762 40 1 0 1.155834 10.228465 12.427057 41 1 0 1.771159 9.254604 10.228249 42 1 0 5.326033 8.148675 4.820266 43 1 0 5.584847 6.391802 4.943735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944081 5.281437 0.000000 4 O 2.826279 4.926192 4.195811 0.000000 5 H 3.701064 5.051851 4.280288 0.977940 0.000000 6 N 7.612978 7.009469 3.892762 4.855255 4.168034 7 N 5.593325 5.935483 3.868828 2.772938 1.977192 8 N 5.646166 6.166971 2.860233 2.972026 2.558079 9 N 2.567004 5.627077 5.366705 4.194014 5.144402 10 N 9.353223 11.721431 12.331157 11.738826 12.701497 11 C 6.848711 6.462612 4.317248 4.051974 3.211008 12 C 6.916545 6.804053 2.896378 4.281170 3.816798 13 C 4.688272 6.136427 2.741149 2.421634 2.518699 14 C 3.349077 4.910727 2.960892 1.379202 1.911667 15 C 3.677649 3.695079 2.419855 2.480541 2.911944 16 C 3.537592 2.338463 3.597759 2.802884 3.115961 17 C 4.644132 1.341826 3.985740 4.126901 4.327820 18 C 5.576638 2.406866 3.566704 5.044920 5.287135 19 C 5.777349 3.573137 2.345608 4.841414 5.065515 20 C 5.095832 4.064026 1.349320 3.786284 4.021708 21 C 2.868058 4.865457 3.264219 2.399379 3.203672 22 C 1.743720 5.002564 4.685888 2.898315 3.849609 23 C 1.714040 5.962045 7.068924 4.493981 5.398881 24 C 2.543264 6.132720 6.680202 4.928487 5.885568 25 C 3.989077 7.155747 7.741877 6.384742 7.345208 26 C 4.700821 8.030401 9.076021 7.346913 8.293354 27 C 6.077128 9.115644 10.127022 8.682024 9.635358 28 C 6.764201 9.414048 10.020889 9.154225 10.116617 29 C 6.302427 8.691701 8.839109 8.413445 9.367163 30 C 4.986013 7.546418 7.619109 7.027874 7.980506 31 C 8.197751 10.675777 11.285268 10.585190 11.547810 32 H 7.361124 6.708145 5.274242 4.631749 3.697877 33 H 7.418476 7.315543 2.690499 4.966964 4.657388 34 H 2.936941 2.588789 4.475376 2.435079 2.754781 35 H 6.192159 2.679606 4.498735 6.012914 6.305196 36 H 3.745125 5.611349 3.076738 3.328991 4.064991 37 H 2.444170 6.549125 8.099179 5.260842 6.108017 38 H 4.422165 8.038725 9.404375 7.198070 8.111764 39 H 6.774812 9.876896 11.140316 9.474592 10.415032 40 H 7.130246 9.173621 8.990412 9.035247 9.972230 41 H 4.923397 7.131859 6.698591 6.582880 7.508818 42 H 5.270592 6.515621 2.260374 3.356440 3.554401 43 H 4.715359 6.956701 3.797954 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613863 6.142410 0.000000 10 N 15.679940 14.229047 13.668378 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412440 12 C 1.322247 2.198672 1.340954 7.190830 14.595427 13 C 3.609401 2.432180 1.454941 4.901356 12.349300 14 C 4.488278 2.864721 2.437908 3.775626 11.377418 15 C 4.915811 3.692302 3.264248 3.600483 10.978747 16 C 5.555787 4.181362 4.192854 4.008456 11.112610 17 C 6.123271 5.109938 5.112261 4.808260 11.351868 18 C 6.363372 5.765126 5.467645 5.080028 11.220454 19 C 5.578240 5.239263 4.671286 5.041947 11.450179 20 C 4.687260 4.162595 3.462750 4.531748 11.493411 21 C 5.775289 4.322307 3.753788 2.410080 9.955264 22 C 7.085182 5.388922 5.041845 1.300434 8.874881 23 C 9.194631 7.251487 7.177757 2.308169 7.766574 24 C 9.301625 7.561641 7.250207 1.377876 6.863506 25 C 10.628353 8.973992 8.577683 2.459862 5.388406 26 C 11.808476 10.036425 9.746168 3.743101 4.831444 27 C 13.042379 11.338021 10.981240 4.881170 3.508998 28 C 13.212705 11.681921 11.180688 5.072632 2.595989 29 C 12.179984 10.794266 10.188520 4.225093 3.509226 30 C 10.852241 9.419784 8.847033 2.838752 4.832686 31 C 14.573834 13.090451 12.553255 6.477044 1.158032 32 H 2.151787 2.100873 3.128989 8.564558 16.168071 33 H 2.153095 3.226285 2.128820 7.334000 14.511132 34 H 5.897468 4.200835 4.476118 4.095778 11.190816 35 H 7.401838 6.848976 6.548151 5.492770 10.938664 36 H 6.015824 4.868332 4.027366 2.570661 9.722541 37 H 10.054404 8.028776 8.069399 3.351700 7.732222 38 H 11.851367 9.951206 9.796916 4.099461 5.634632 39 H 13.955133 12.179199 11.887798 5.847107 3.488654 40 H 12.498408 11.270054 10.563746 4.858518 3.489131 41 H 10.072623 8.790525 8.116183 2.463649 5.650709 42 H 3.932006 3.305298 2.070183 4.945750 12.132661 43 H 4.146390 2.796536 2.086435 5.127372 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622937 1.516484 0.000000 15 C 4.630110 4.123113 2.682687 1.560916 0.000000 16 C 5.026369 5.057853 3.890886 2.586394 1.481512 17 C 5.718678 5.738921 4.980605 3.820032 2.454176 18 C 6.263319 5.854233 5.294641 4.365499 2.817862 19 C 5.706701 4.907835 4.480994 3.867424 2.423211 20 C 4.783565 3.852576 3.153217 2.665952 1.471819 21 C 5.471939 4.789802 2.596758 1.469774 1.577298 22 C 6.610772 6.175806 3.881185 2.616044 2.671875 23 C 8.507169 8.406348 6.082104 4.783924 4.869878 24 C 8.797502 8.378407 6.036739 4.829442 4.723233 25 C 10.196538 9.648346 7.316201 6.184788 5.964156 26 C 11.282955 10.874008 8.501162 7.331706 7.179714 27 C 12.574826 12.065540 9.705542 8.582959 8.358362 28 C 12.881613 12.164928 9.877395 8.846297 8.505754 29 C 11.952937 11.092651 8.887712 7.932456 7.518603 30 C 10.587779 9.787979 7.558055 6.561110 6.185785 31 C 14.280597 13.503628 11.239727 10.244325 9.867791 32 H 1.080353 3.137429 4.463952 4.873965 5.392499 33 H 3.152730 1.080371 2.872464 4.071850 4.445290 34 H 5.138934 5.500014 4.171090 2.766599 2.224218 35 H 7.325768 6.901753 6.326232 5.358699 3.800649 36 H 5.939816 4.879371 2.758617 2.181505 2.210483 37 H 9.280000 9.329183 7.023215 5.722605 5.843345 38 H 11.212606 10.992013 8.604484 7.386483 7.348367 39 H 13.428725 13.007877 10.624249 9.478368 9.295679 40 H 12.381714 11.370680 9.270475 8.414760 7.923597 41 H 9.910436 8.972993 6.840210 5.934876 5.484489 42 H 4.145068 2.665483 1.087028 2.177605 2.912052 43 H 3.901836 3.166304 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635679 3.734952 4.063663 3.638045 2.650375 22 C 3.088541 4.138915 4.660745 4.591246 3.875164 23 C 4.716134 5.576577 6.321873 6.624565 6.135218 24 C 4.820745 5.567704 6.005786 6.185760 5.770143 25 C 6.076230 6.648059 6.898163 7.102435 6.836082 26 C 7.139724 7.693047 8.057042 8.377363 8.136154 27 C 8.348064 8.798382 9.029144 9.349109 9.199496 28 C 8.633310 8.990320 8.995475 9.219114 9.149662 29 C 7.788529 8.125402 7.983780 8.086918 8.024905 30 C 6.478448 6.915653 6.869995 6.947038 6.785812 31 C 9.999322 10.284470 10.206308 10.434116 10.433174 32 H 5.544821 6.156209 6.826762 6.427188 5.617204 33 H 5.554153 6.156236 6.029368 4.912748 3.902697 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390942 4.382288 3.706256 2.727269 37 H 5.538490 6.342291 7.177141 7.585968 7.140522 38 H 7.183982 7.806739 8.354549 8.744292 8.444229 39 H 9.205754 9.653595 9.956451 10.337944 10.192291 40 H 8.290881 8.543783 8.222140 8.238279 8.248139 41 H 5.939419 6.357654 6.162832 6.097681 5.930411 42 H 4.315986 5.255443 5.274551 4.259642 2.958279 43 H 4.670258 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539872 1.475228 0.000000 26 C 6.100906 4.723386 3.020295 2.507314 1.401422 27 C 7.285676 5.975236 4.404352 3.778542 2.422139 28 C 7.450712 6.306153 5.207718 4.267535 2.792418 29 C 6.488267 5.517880 4.955790 3.765194 2.422333 30 C 5.126362 4.131495 3.774823 2.485974 1.400776 31 C 8.831513 7.726766 6.621527 5.705480 4.230374 32 H 6.297338 7.325366 9.051908 9.463129 10.891674 33 H 5.004944 6.456875 8.791503 8.601566 9.775758 34 H 2.958425 3.054232 4.257371 4.664349 6.007910 35 H 4.882089 5.286716 6.702712 6.299741 7.006829 36 H 1.085501 2.132712 4.487613 3.914818 4.949138 37 H 4.931510 3.482869 1.080120 2.213075 2.945952 38 H 6.298296 4.843637 2.718552 2.735314 2.162841 39 H 8.231099 6.870125 5.065363 4.654245 3.406312 40 H 6.949349 6.155255 5.899423 4.635146 3.406688 41 H 4.468861 3.733030 4.043191 2.677205 2.147322 42 H 2.751395 4.143582 6.476991 6.201770 7.348562 43 H 3.087649 4.117415 6.093168 6.141802 7.421062 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915081 13.234438 13.614939 12.740928 11.365924 33 H 11.059526 12.181563 12.161580 11.015714 9.766466 34 H 6.925351 8.205118 8.662680 7.960864 6.633997 35 H 8.108993 8.964986 8.855032 7.867023 6.880670 36 H 6.273086 7.337210 7.316508 6.227007 4.935318 37 H 2.908854 4.244460 5.283922 5.315317 4.317313 38 H 1.084479 2.132800 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615660 9.730504 9.748895 8.657818 7.388477 43 H 8.523788 9.739672 9.983862 9.070103 7.753078 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451867 4.168926 0.000000 34 H 10.058783 5.528104 6.131057 0.000000 35 H 9.979561 7.856270 7.020233 4.186050 0.000000 36 H 8.635683 6.862987 4.858763 3.969442 5.130717 37 H 6.626178 9.746409 9.768498 4.951865 7.500174 38 H 4.586270 11.770393 11.275288 6.808696 8.466632 39 H 2.674212 14.048112 13.162799 8.982148 9.872394 40 H 2.674194 13.215014 11.196002 8.583331 8.043572 41 H 4.599858 10.737621 8.880401 6.245553 6.217026 42 H 11.057519 5.194269 2.568165 4.799994 6.248267 43 H 11.346347 4.809670 3.514613 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626446 2.241017 0.000000 39 H 8.338361 4.694447 2.459317 0.000000 40 H 6.546173 6.338390 4.959185 4.301993 0.000000 41 H 4.127039 4.792715 4.296606 4.958213 2.482295 42 H 2.485798 7.482431 8.850036 10.701283 8.920726 43 H 3.242064 6.968862 8.560360 10.613062 9.504538 41 42 43 41 H 0.000000 42 H 6.565553 0.000000 43 H 7.118000 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047764939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000076 -0.000054 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1304 249. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000106 -0.000000193 -0.000001006 2 9 0.000000317 0.000001506 -0.000000017 3 9 0.000000287 0.000001297 0.000000965 4 8 0.000000136 0.000000863 -0.000000873 5 1 0.000000120 0.000001287 -0.000000808 6 7 0.000000531 0.000002624 0.000000190 7 7 0.000000218 0.000001945 -0.000000515 8 7 0.000000260 0.000001623 -0.000000168 9 7 -0.000000070 -0.000000676 0.000000010 10 7 -0.000000512 -0.000003660 0.000000648 11 6 0.000000273 0.000002311 -0.000000337 12 6 0.000000304 0.000002044 0.000000420 13 6 0.000000270 0.000001007 -0.000000093 14 6 -0.000000021 0.000000433 -0.000000188 15 6 0.000000280 0.000001058 0.000000330 16 6 0.000000126 0.000001039 -0.000000163 17 6 0.000000088 0.000001184 0.000000126 18 6 0.000000157 0.000001258 0.000000779 19 6 0.000000335 0.000001279 0.000001116 20 6 0.000000155 0.000001079 0.000000839 21 6 0.000000111 0.000000313 -0.000000072 22 6 -0.000000136 -0.000000173 -0.000000282 23 6 -0.000000238 -0.000000824 -0.000000960 24 6 -0.000000191 -0.000001101 -0.000000417 25 6 -0.000000242 -0.000001672 -0.000000211 26 6 -0.000000375 -0.000002050 -0.000000611 27 6 -0.000000452 -0.000002703 -0.000000377 28 6 -0.000000342 -0.000002674 0.000000172 29 6 -0.000000236 -0.000002215 0.000000483 30 6 -0.000000225 -0.000001708 0.000000448 31 6 -0.000000526 -0.000003255 0.000000559 32 1 0.000000351 0.000002801 -0.000000718 33 1 0.000000315 0.000001829 0.000000808 34 1 0.000000123 0.000001009 -0.000000595 35 1 0.000000233 0.000001082 0.000001094 36 1 0.000000052 0.000000022 0.000000498 37 1 -0.000000232 -0.000001008 -0.000001380 38 1 -0.000000349 -0.000001908 -0.000001051 39 1 -0.000000474 -0.000002863 -0.000000663 40 1 -0.000000310 -0.000002394 0.000001106 41 1 -0.000000201 -0.000001449 0.000000721 42 1 0.000000148 0.000000830 0.000000475 43 1 0.000000047 0.000000804 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000037 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 134 DE= -1.47D-10 DEPred=-3.19D-11 R= 4.62D+00 Trust test= 4.62D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00182 0.00261 0.00308 0.00581 Eigenvalues --- 0.01094 0.01332 0.01502 0.01606 0.01736 Eigenvalues --- 0.01828 0.01841 0.01963 0.01989 0.02027 Eigenvalues --- 0.02088 0.02131 0.02157 0.02179 0.02196 Eigenvalues --- 0.02205 0.02224 0.02249 0.02291 0.02401 Eigenvalues --- 0.02493 0.02572 0.02672 0.02789 0.02937 Eigenvalues --- 0.03140 0.03699 0.04140 0.05240 0.05673 Eigenvalues --- 0.05814 0.05963 0.06579 0.06689 0.06994 Eigenvalues --- 0.07385 0.08280 0.09020 0.10279 0.12463 Eigenvalues --- 0.13043 0.13668 0.15040 0.15571 0.15779 Eigenvalues --- 0.15842 0.15937 0.16004 0.16068 0.16103 Eigenvalues --- 0.16461 0.17242 0.18008 0.19324 0.20655 Eigenvalues --- 0.21824 0.22367 0.22577 0.22906 0.23438 Eigenvalues --- 0.23983 0.24418 0.24659 0.24911 0.25250 Eigenvalues --- 0.25436 0.26049 0.27462 0.28098 0.28922 Eigenvalues --- 0.29548 0.29755 0.30663 0.32258 0.32530 Eigenvalues --- 0.32908 0.33551 0.34286 0.34366 0.34884 Eigenvalues --- 0.35003 0.35151 0.35306 0.35402 0.35443 Eigenvalues --- 0.35511 0.35621 0.35759 0.35924 0.36127 Eigenvalues --- 0.36182 0.36398 0.38510 0.40730 0.41160 Eigenvalues --- 0.42636 0.42884 0.44154 0.45896 0.46141 Eigenvalues --- 0.47173 0.47525 0.47954 0.49291 0.49687 Eigenvalues --- 0.50167 0.52195 0.52307 0.53140 0.53658 Eigenvalues --- 0.54925 0.55800 0.56612 0.60590 0.61609 Eigenvalues --- 0.64760 0.68025 1.30023 Eigenvalue 1 is 1.42D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.49987 0.49699 0.47435 0.47147 0.06380 D92 D90 D79 D4 D77 1 0.06260 0.05974 -0.05566 -0.05189 -0.05013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.84958136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74559 0.25441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 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-0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.472784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646887 5.300950 7.296868 2 9 0 -1.111830 7.920938 3.842843 3 9 0 3.888573 9.620315 3.883651 4 8 0 3.115268 5.624538 4.903751 5 1 0 3.257203 5.387642 3.965614 6 7 0 5.256059 7.457423 0.950137 7 7 0 4.349305 6.053434 2.457862 8 7 0 4.951166 7.088675 3.082014 9 7 0 2.054259 7.542678 8.479328 10 7 0 -0.390996 9.413481 15.446524 11 6 0 4.555398 6.320508 1.180831 12 6 0 5.483301 7.914935 2.169719 13 6 0 4.939539 7.173713 4.534421 14 6 0 3.539828 6.927035 5.063275 15 6 0 2.419482 8.005381 4.927425 16 6 0 1.063620 7.509154 4.595348 17 6 0 0.117139 8.359859 4.155060 18 6 0 0.345541 9.791196 4.256614 19 6 0 1.633150 10.179888 4.202747 20 6 0 2.658714 9.344430 4.365314 21 6 0 3.075532 7.577838 6.296611 22 6 0 2.296262 6.917815 7.364828 23 6 0 1.009102 5.522566 8.872320 24 6 0 1.323785 6.765008 9.351212 25 6 0 0.953306 7.318347 10.667593 26 6 0 0.295966 6.536023 11.626685 27 6 0 -0.053001 7.069997 12.856753 28 6 0 0.257734 8.404726 13.144194 29 6 0 0.917434 9.195956 12.197624 30 6 0 1.260731 8.651256 10.969286 31 6 0 -0.101646 8.963447 14.419497 32 1 0 4.187263 5.673315 0.398028 33 1 0 6.011128 8.818727 2.437598 34 1 0 0.834570 6.458352 4.722727 35 1 0 -0.485963 10.427126 4.555303 36 1 0 3.702739 8.371881 6.689573 37 1 0 0.445140 4.733832 9.348246 38 1 0 0.056744 5.498949 11.418490 39 1 0 -0.561218 6.461107 13.595786 40 1 0 1.155796 10.228475 12.427047 41 1 0 1.771118 9.254617 10.228237 42 1 0 5.326031 8.148671 4.820273 43 1 0 5.584840 6.391797 4.943741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138593 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826280 4.926188 4.195812 0.000000 5 H 3.701066 5.051842 4.280289 0.977940 0.000000 6 N 7.612982 7.009465 3.892766 4.855257 4.168036 7 N 5.593324 5.935464 3.868822 2.772935 1.977190 8 N 5.646168 6.166963 2.860232 2.972026 2.558080 9 N 2.567004 5.627094 5.366706 4.194014 5.144402 10 N 9.353223 11.721463 12.331161 11.738826 12.701498 11 C 6.848711 6.462597 4.317247 4.051973 3.211007 12 C 6.916549 6.804052 2.896384 4.281172 3.816800 13 C 4.688273 6.136423 2.741149 2.421634 2.518700 14 C 3.349077 4.910725 2.960894 1.379202 1.911667 15 C 3.677651 3.695080 2.419856 2.480543 2.911944 16 C 3.537595 2.338463 3.597759 2.802882 3.115957 17 C 4.644137 1.341826 3.985740 4.126898 4.327813 18 C 5.576644 2.406865 3.566704 5.044919 5.287130 19 C 5.777353 3.573136 2.345608 4.841414 5.065511 20 C 5.095835 4.064026 1.349320 3.786285 4.021707 21 C 2.868059 4.865459 3.264219 2.399379 3.203672 22 C 1.743720 5.002571 4.685889 2.898316 3.849610 23 C 1.714040 5.962062 7.068927 4.493982 5.398882 24 C 2.543264 6.132742 6.680205 4.928488 5.885568 25 C 3.989077 7.155774 7.741880 6.384743 7.345209 26 C 4.700820 8.030446 9.076026 7.346912 8.293354 27 C 6.077127 9.115690 10.127028 8.682023 9.635358 28 C 6.764200 9.414079 10.020894 9.154226 10.116618 29 C 6.302427 8.691717 8.839112 8.413447 9.367165 30 C 4.986013 7.546430 7.619111 7.027876 7.980508 31 C 8.197750 10.675809 11.285272 10.585191 11.547811 32 H 7.361124 6.708125 5.274238 4.631748 3.697876 33 H 7.418481 7.315550 2.690511 4.966967 4.657391 34 H 2.936943 2.588788 4.475376 2.435076 2.754776 35 H 6.192165 2.679606 4.498736 6.012913 6.305190 36 H 3.745124 5.611354 3.076739 3.328990 4.064990 37 H 2.444171 6.549141 8.099182 5.260844 6.108019 38 H 4.422164 8.038782 9.404381 7.198067 8.111763 39 H 6.774811 9.876952 11.140323 9.474591 10.415032 40 H 7.130246 9.173626 8.990414 9.035250 9.972233 41 H 4.923397 7.131854 6.698591 6.582884 7.508821 42 H 5.270591 6.515618 2.260372 3.356440 3.554402 43 H 4.715361 6.956697 3.797953 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182146 6.613859 6.142409 0.000000 10 N 15.679944 14.229044 13.668377 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412440 12 C 1.322247 2.198672 1.340954 7.190833 14.595429 13 C 3.609400 2.432179 1.454941 4.901354 12.349298 14 C 4.488281 2.864717 2.437908 3.775626 11.377419 15 C 4.915816 3.692296 3.264248 3.600486 10.978751 16 C 5.555788 4.181350 4.192850 4.008465 11.112623 17 C 6.123269 5.109921 5.112254 4.808276 11.351894 18 C 6.363370 5.765110 5.467640 5.080046 11.220483 19 C 5.578240 5.239250 4.671281 5.041960 11.450200 20 C 4.687263 4.162586 3.462748 4.531753 11.493420 21 C 5.775291 4.322302 3.753787 2.410081 9.955265 22 C 7.085184 5.388919 5.041845 1.300434 8.874881 23 C 9.194634 7.251486 7.177758 2.308170 7.766573 24 C 9.301628 7.561639 7.250207 1.377876 6.863506 25 C 10.628357 8.973989 8.577682 2.459862 5.388406 26 C 11.808479 10.036421 9.746164 3.743100 4.831444 27 C 13.042382 11.338017 10.981237 4.881170 3.508999 28 C 13.212709 11.681918 11.180687 5.072633 2.595989 29 C 12.179989 10.794264 10.188522 4.225094 3.509225 30 C 10.852246 9.419782 8.847035 2.838754 4.832686 31 C 14.573839 13.090448 12.553254 6.477045 1.158032 32 H 2.151788 2.100873 3.128989 8.564557 16.168071 33 H 2.153095 3.226285 2.128820 7.334004 14.511136 34 H 5.897469 4.200825 4.476115 4.095785 11.190827 35 H 7.401836 6.848960 6.548145 5.492790 10.938701 36 H 6.015826 4.868328 4.027365 2.570660 9.722541 37 H 10.054408 8.028776 8.069400 3.351700 7.732220 38 H 11.851368 9.951200 9.796909 4.099459 5.634633 39 H 13.955135 12.179194 11.887793 5.847106 3.488655 40 H 12.498414 11.270053 10.563750 4.858521 3.489130 41 H 10.072629 8.790525 8.116188 2.463653 5.650708 42 H 3.932006 3.305298 2.070184 4.945746 12.132656 43 H 4.146388 2.796539 2.086435 5.127369 12.455908 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622940 1.516485 0.000000 15 C 4.630108 4.123118 2.682687 1.560917 0.000000 16 C 5.026363 5.057856 3.890884 2.586392 1.481512 17 C 5.718665 5.738922 4.980602 3.820031 2.454177 18 C 6.263307 5.854234 5.294640 4.365500 2.817863 19 C 5.706691 4.907838 4.480993 3.867426 2.423212 20 C 4.783561 3.852581 3.153216 2.665954 1.471819 21 C 5.471937 4.789804 2.596758 1.469774 1.577297 22 C 6.610771 6.175809 3.881185 2.616045 2.671875 23 C 8.507170 8.406352 6.082104 4.783925 4.869881 24 C 8.797502 8.378410 6.036737 4.829442 4.723237 25 C 10.196539 9.648348 7.316198 6.184788 5.964161 26 C 11.282955 10.874008 8.501154 7.331704 7.179723 27 C 12.574826 12.065540 9.705535 8.582958 8.358371 28 C 12.881613 12.164931 9.877392 8.846297 8.505759 29 C 11.952938 11.092657 8.887715 7.932458 7.518604 30 C 10.587780 9.787985 7.558058 6.561112 6.185786 31 C 14.280598 13.503632 11.239725 10.244325 9.867797 32 H 1.080353 3.137430 4.463951 4.873963 5.392496 33 H 3.152731 1.080371 2.872463 4.071855 4.445299 34 H 5.138929 5.500017 4.171087 2.766597 2.224219 35 H 7.325756 6.901755 6.326231 5.358700 3.800649 36 H 5.939815 4.879373 2.758615 2.181505 2.210483 37 H 9.280002 9.329187 7.023215 5.722605 5.843348 38 H 11.212606 10.992010 8.604471 7.386479 7.348378 39 H 13.428725 13.007876 10.624239 9.478366 9.295689 40 H 12.381715 11.370687 9.270481 8.414764 7.923596 41 H 9.910437 8.973001 6.840218 5.934880 5.484484 42 H 4.145068 2.665484 1.087028 2.177605 2.912050 43 H 3.901836 3.166301 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635679 3.734955 4.063667 3.638048 2.650376 22 C 3.088545 4.138922 4.660754 4.591252 3.875166 23 C 4.716143 5.576592 6.321888 6.624576 6.135224 24 C 4.820756 5.567723 6.005806 6.185774 5.770150 25 C 6.076244 6.648083 6.898189 7.102452 6.836091 26 C 7.139746 7.693084 8.057081 8.377390 8.136168 27 C 8.348085 8.798418 9.029184 9.349137 9.199510 28 C 8.633324 8.990346 8.995504 9.219135 9.149671 29 C 7.788535 8.125415 7.983797 8.086929 8.024910 30 C 6.478452 6.915663 6.870008 6.947047 6.785815 31 C 9.999336 10.284496 10.206338 10.434137 10.433184 32 H 5.544812 6.156192 6.826745 6.427175 5.617197 33 H 5.554160 6.156244 6.029377 4.912759 3.902708 34 H 1.082994 2.110138 3.400626 3.841606 3.432884 35 H 3.304144 2.190324 1.088587 2.162420 3.331264 36 H 3.477790 4.390948 4.382297 3.706264 2.727273 37 H 5.538499 6.342305 7.177156 7.585977 7.140527 38 H 7.184010 7.806784 8.354595 8.744324 8.444245 39 H 9.205780 9.653639 9.956497 10.337977 10.192307 40 H 8.290881 8.543788 8.222147 8.238285 8.248141 41 H 5.939413 6.357650 6.162829 6.097679 5.930409 42 H 4.315984 5.255441 5.274550 4.259642 2.958277 43 H 4.670257 5.864387 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100906 4.723386 3.020295 2.507314 1.401422 27 C 7.285677 5.975235 4.404352 3.778542 2.422139 28 C 7.450713 6.306154 5.207717 4.267535 2.792417 29 C 6.488270 5.517881 4.955789 3.765195 2.422333 30 C 5.126365 4.131496 3.774823 2.485975 1.400777 31 C 8.831514 7.726767 6.621525 5.705480 4.230374 32 H 6.297336 7.325364 9.051909 9.463128 10.891674 33 H 5.004949 6.456879 8.791507 8.601570 9.775762 34 H 2.958423 3.054234 4.257379 4.664358 6.007921 35 H 4.882094 5.286726 6.702728 6.299765 7.006860 36 H 1.085501 2.132711 4.487612 3.914817 4.949137 37 H 4.931511 3.482869 1.080120 2.213075 2.945951 38 H 6.298294 4.843635 2.718552 2.735313 2.162841 39 H 8.231099 6.870125 5.065362 4.654245 3.406312 40 H 6.949353 6.155257 5.899422 4.635147 3.406688 41 H 4.468866 3.733032 4.043190 2.677206 2.147322 42 H 2.751394 4.143581 6.476989 6.201766 7.348558 43 H 3.087649 4.117415 6.093166 6.141798 7.421056 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915082 13.234439 13.614939 12.740928 11.365923 33 H 11.059527 12.181564 12.161585 11.015722 9.766474 34 H 6.925370 8.205137 8.662691 7.960868 6.633999 35 H 8.109040 8.965035 8.855068 7.867043 6.880686 36 H 6.273082 7.337207 7.316507 6.227010 4.935322 37 H 2.908853 4.244459 5.283920 5.315314 4.317310 38 H 1.084479 2.132800 3.385556 3.875010 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615650 9.730495 9.748890 8.657819 7.388478 43 H 8.523774 9.739659 9.983856 9.070105 7.753081 31 32 33 34 35 31 C 0.000000 32 H 15.027352 0.000000 33 H 13.451872 4.168927 0.000000 34 H 10.058794 5.528097 6.131063 0.000000 35 H 9.979598 7.856251 7.020243 4.186049 0.000000 36 H 8.635683 6.862984 4.858767 3.969442 5.130727 37 H 6.626176 9.746410 9.768503 4.951873 7.500190 38 H 4.586271 11.770394 11.275285 6.808723 8.466687 39 H 2.674212 14.048114 13.162798 8.982171 9.872451 40 H 2.674194 13.215013 11.196014 8.583330 8.043580 41 H 4.599858 10.737619 8.880413 6.245546 6.217022 42 H 11.057515 5.194269 2.568166 4.799990 6.248266 43 H 11.346341 4.809672 3.514608 4.755874 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626438 2.241019 0.000000 39 H 8.338355 4.694447 2.459317 0.000000 40 H 6.546180 6.338387 4.959186 4.301994 0.000000 41 H 4.127048 4.792713 4.296606 4.958213 2.482295 42 H 2.485795 7.482429 8.850021 10.701271 8.920731 43 H 3.242062 6.968861 8.560339 10.613044 9.504546 41 42 43 41 H 0.000000 42 H 6.565561 0.000000 43 H 7.118013 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277827 0.0637783 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4041590160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000023 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2297 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2229 2136. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000141 -0.000001161 2 9 0.000000091 0.000001406 -0.000000147 3 9 0.000000227 0.000001282 0.000001060 4 8 0.000000045 0.000000843 -0.000000613 5 1 0.000000151 0.000001225 -0.000001038 6 7 0.000000198 0.000002495 0.000000201 7 7 0.000000356 0.000001749 -0.000000533 8 7 0.000000199 0.000001631 0.000000182 9 7 -0.000000228 -0.000000671 0.000000054 10 7 -0.000000565 -0.000003738 0.000000643 11 6 0.000000485 0.000002721 -0.000000530 12 6 0.000000362 0.000001884 0.000000164 13 6 0.000000006 0.000000886 0.000000111 14 6 0.000000169 0.000001204 -0.000000195 15 6 -0.000000060 0.000000709 -0.000000101 16 6 0.000000245 0.000001038 -0.000000048 17 6 0.000000292 0.000001294 0.000000392 18 6 0.000000341 0.000001180 0.000000888 19 6 0.000000319 0.000001283 0.000001148 20 6 0.000000230 0.000000997 0.000000773 21 6 0.000000057 0.000000095 0.000000195 22 6 0.000000022 -0.000000301 -0.000000247 23 6 -0.000000145 -0.000000830 -0.000001015 24 6 -0.000000132 -0.000000886 -0.000000424 25 6 -0.000000291 -0.000001573 -0.000000257 26 6 -0.000000305 -0.000001995 -0.000000627 27 6 -0.000000437 -0.000002307 -0.000000381 28 6 -0.000000463 -0.000002703 0.000000364 29 6 -0.000000383 -0.000002428 0.000000815 30 6 -0.000000247 -0.000001913 0.000000373 31 6 -0.000000314 -0.000003240 0.000000231 32 1 0.000000406 0.000002820 -0.000000682 33 1 0.000000328 0.000001867 0.000000791 34 1 0.000000100 0.000001034 -0.000000575 35 1 0.000000204 0.000001160 0.000001051 36 1 0.000000020 0.000000106 0.000000405 37 1 -0.000000290 -0.000001062 -0.000001362 38 1 -0.000000385 -0.000001933 -0.000001096 39 1 -0.000000520 -0.000002855 -0.000000699 40 1 -0.000000247 -0.000002431 0.000001102 41 1 -0.000000087 -0.000001449 0.000000675 42 1 0.000000174 0.000000836 0.000000428 43 1 0.000000148 0.000000708 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000085 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 135 DE= 9.60D-11 DEPred=-7.47D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00039 0.00102 0.00219 0.00286 0.00378 Eigenvalues --- 0.00875 0.01192 0.01425 0.01548 0.01659 Eigenvalues --- 0.01740 0.01821 0.01902 0.01981 0.02019 Eigenvalues --- 0.02079 0.02129 0.02142 0.02153 0.02183 Eigenvalues --- 0.02187 0.02205 0.02214 0.02266 0.02333 Eigenvalues --- 0.02487 0.02541 0.02594 0.02745 0.02840 Eigenvalues --- 0.03113 0.03552 0.03926 0.05020 0.05539 Eigenvalues --- 0.05686 0.05864 0.06454 0.06669 0.06929 Eigenvalues --- 0.07391 0.08378 0.09020 0.10337 0.11930 Eigenvalues --- 0.12801 0.13445 0.13844 0.15552 0.15600 Eigenvalues --- 0.15787 0.15917 0.15994 0.16004 0.16094 Eigenvalues --- 0.16247 0.17032 0.17555 0.18692 0.20402 Eigenvalues --- 0.21742 0.22020 0.22568 0.22716 0.22917 Eigenvalues --- 0.23781 0.24238 0.24703 0.24796 0.25030 Eigenvalues --- 0.25404 0.25769 0.27130 0.27577 0.28023 Eigenvalues --- 0.28875 0.30057 0.30362 0.31878 0.32416 Eigenvalues --- 0.32918 0.33135 0.34169 0.34405 0.34594 Eigenvalues --- 0.34864 0.35047 0.35189 0.35376 0.35435 Eigenvalues --- 0.35448 0.35599 0.35774 0.35860 0.36004 Eigenvalues --- 0.36164 0.36408 0.38590 0.39613 0.40865 Eigenvalues --- 0.42287 0.42643 0.43464 0.44985 0.45874 Eigenvalues --- 0.46003 0.47331 0.47654 0.48446 0.49100 Eigenvalues --- 0.49784 0.51298 0.52266 0.52555 0.53069 Eigenvalues --- 0.53662 0.54936 0.56540 0.60245 0.60855 Eigenvalues --- 0.64235 0.68061 1.29581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.63537830D-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: 0.12997 0.87003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00001 -0.00001 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64709 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 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0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.326656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646851 5.300962 7.296865 2 9 0 -1.111824 7.920901 3.842761 3 9 0 3.888559 9.620330 3.883664 4 8 0 3.115263 5.624544 4.903754 5 1 0 3.257213 5.387644 3.965620 6 7 0 5.256084 7.457422 0.950152 7 7 0 4.349325 6.053436 2.457878 8 7 0 4.951169 7.088685 3.082029 9 7 0 2.054241 7.542684 8.479329 10 7 0 -0.390937 9.413467 15.446560 11 6 0 4.555431 6.320502 1.180847 12 6 0 5.483304 7.914946 2.169734 13 6 0 4.939528 7.173730 4.534436 14 6 0 3.539816 6.927040 5.063280 15 6 0 2.419465 8.005387 4.927416 16 6 0 1.063613 7.509146 4.595317 17 6 0 0.117136 8.359837 4.154996 18 6 0 0.345519 9.791176 4.256536 19 6 0 1.633126 10.179885 4.202704 20 6 0 2.658693 9.344434 4.365303 21 6 0 3.075503 7.577848 6.296607 22 6 0 2.296231 6.917825 7.364824 23 6 0 1.009083 5.522574 8.872324 24 6 0 1.323774 6.765013 9.351218 25 6 0 0.953310 7.318347 10.667606 26 6 0 0.295933 6.536035 11.626683 27 6 0 -0.053018 7.070002 12.856758 28 6 0 0.257765 8.404716 13.144220 29 6 0 0.917498 9.195936 12.197664 30 6 0 1.260783 8.651241 10.969321 31 6 0 -0.101603 8.963432 14.419529 32 1 0 4.187312 5.673299 0.398044 33 1 0 6.011119 8.818745 2.437613 34 1 0 0.834568 6.458344 4.722703 35 1 0 -0.486002 10.427101 4.555188 36 1 0 3.702705 8.371892 6.689574 37 1 0 0.445128 4.733837 9.348254 38 1 0 0.056668 5.498974 11.418471 39 1 0 -0.561263 6.461122 13.595779 40 1 0 1.155896 10.228443 12.427103 41 1 0 1.771194 9.254594 10.228282 42 1 0 5.326004 8.148694 4.820287 43 1 0 5.584836 6.391826 4.943766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138599 0.000000 3 F 5.944084 5.281435 0.000000 4 O 2.826290 4.926177 4.195817 0.000000 5 H 3.701077 5.051828 4.280297 0.977940 0.000000 6 N 7.612991 7.009439 3.892786 4.855257 4.168034 7 N 5.593333 5.935441 3.868837 2.772935 1.977188 8 N 5.646176 6.166942 2.860242 2.972027 2.558078 9 N 2.567003 5.627147 5.366701 4.194016 5.144406 10 N 9.353224 11.721586 12.331158 11.738830 12.701505 11 C 6.848721 6.462572 4.317268 4.051973 3.211006 12 C 6.916556 6.804025 2.896394 4.281171 3.816797 13 C 4.688282 6.136411 2.741147 2.421636 2.518698 14 C 3.349081 4.910720 2.960899 1.379199 1.911665 15 C 3.677653 3.695079 2.419854 2.480547 2.911950 16 C 3.537599 2.338463 3.597758 2.802878 3.115954 17 C 4.644145 1.341826 3.985737 4.126892 4.327803 18 C 5.576656 2.406863 3.566701 5.044918 5.287125 19 C 5.777362 3.573138 2.345606 4.841419 5.065515 20 C 5.095836 4.064024 1.349321 3.786287 4.021711 21 C 2.868060 4.865465 3.264213 2.399379 3.203672 22 C 1.743720 5.002592 4.685885 2.898319 3.849614 23 C 1.714040 5.962107 7.068926 4.493989 5.398892 24 C 2.543264 6.132806 6.680203 4.928492 5.885576 25 C 3.989078 7.155862 7.741879 6.384748 7.345217 26 C 4.700820 8.030509 9.076023 7.346918 8.293363 27 C 6.077127 9.115769 10.127025 8.682029 9.635367 28 C 6.764201 9.414191 10.020893 9.154230 10.116626 29 C 6.302429 8.691851 8.839113 8.413450 9.367172 30 C 4.986016 7.546556 7.619113 7.027880 7.980515 31 C 8.197751 10.675928 11.285272 10.585195 11.547819 32 H 7.361134 6.708102 5.274263 4.631748 3.697875 33 H 7.418487 7.315523 2.690513 4.966967 4.657388 34 H 2.936945 2.588786 4.475377 2.435070 2.754774 35 H 6.192185 2.679597 4.498734 6.012916 6.305186 36 H 3.745123 5.611365 3.076730 3.328988 4.064988 37 H 2.444170 6.549193 8.099183 5.260851 6.108030 38 H 4.422163 8.038811 9.404376 7.198076 8.111773 39 H 6.774811 9.877015 11.140318 9.474597 10.415041 40 H 7.130249 9.173780 8.990418 9.035253 9.972240 41 H 4.923400 7.131999 6.698595 6.582885 7.508827 42 H 5.270596 6.515602 2.260359 3.356439 3.554399 43 H 4.715377 6.956690 3.797948 2.586333 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350378 0.000000 9 N 8.182150 6.613860 6.142407 0.000000 10 N 15.679948 14.229046 13.668370 7.617153 0.000000 11 C 1.355257 1.320838 2.088351 7.811372 15.412448 12 C 1.322247 2.198671 1.340954 7.190830 14.595423 13 C 3.609401 2.432179 1.454941 4.901346 12.349280 14 C 4.488285 2.864718 2.437910 3.775625 11.377418 15 C 4.915821 3.692301 3.264249 3.600496 10.978772 16 C 5.555781 4.181344 4.192841 4.008494 11.112679 17 C 6.123248 5.109904 5.112237 4.808324 11.351991 18 C 6.363350 5.765096 5.467626 5.080102 11.220591 19 C 5.578236 5.239249 4.671278 5.041993 11.450263 20 C 4.687271 4.162592 3.462751 4.531764 11.493444 21 C 5.775294 4.322302 3.753787 2.410080 9.955266 22 C 7.085189 5.388922 5.041847 1.300434 8.874883 23 C 9.194643 7.251493 7.177762 2.308169 7.766575 24 C 9.301634 7.561643 7.250206 1.377877 6.863507 25 C 10.628364 8.973993 8.577681 2.459864 5.388406 26 C 11.808487 10.036427 9.746166 3.743104 4.831445 27 C 13.042389 11.338022 10.981237 4.881173 3.509001 28 C 13.212715 11.681922 11.180683 5.072636 2.595989 29 C 12.179995 10.794266 10.188514 4.225097 3.509222 30 C 10.852252 9.419785 8.847028 2.838755 4.832684 31 C 14.573845 13.090451 12.553250 6.477048 1.158032 32 H 2.151788 2.100873 3.128989 8.564564 16.168087 33 H 2.153095 3.226284 2.128820 7.334000 14.511124 34 H 5.897465 4.200820 4.476108 4.095808 11.190877 35 H 7.401812 6.848944 6.548133 5.492867 10.938852 36 H 6.015829 4.868327 4.027364 2.570651 9.722530 37 H 10.054417 8.028784 8.069404 3.351700 7.732223 38 H 11.851377 9.951208 9.796917 4.099463 5.634635 39 H 13.955143 12.179200 11.887795 5.847110 3.488659 40 H 12.498420 11.270054 10.563740 4.858523 3.489125 41 H 10.072635 8.790526 8.116177 2.463653 5.650706 42 H 3.932009 3.305297 2.070184 4.945733 12.132631 43 H 4.146387 2.796540 2.086435 5.127357 12.455877 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058652 3.622942 1.516485 0.000000 15 C 4.630116 4.123118 2.682686 1.560922 0.000000 16 C 5.026358 5.057844 3.890877 2.586390 1.481512 17 C 5.718647 5.738898 4.980592 3.820030 2.454178 18 C 6.263290 5.854213 5.294636 4.365506 2.817867 19 C 5.706691 4.907829 4.480994 3.867435 2.423216 20 C 4.783570 3.852582 3.153216 2.665960 1.471818 21 C 5.471939 4.789804 2.596757 1.469773 1.577295 22 C 6.610776 6.175811 3.881186 2.616045 2.671879 23 C 8.507179 8.406355 6.082104 4.783926 4.869891 24 C 8.797509 8.378410 6.036731 4.829442 4.723250 25 C 10.196548 9.648347 7.316189 6.184788 5.964178 26 C 11.282964 10.874010 8.501153 7.331707 7.179733 27 C 12.574835 12.065541 9.705530 8.582960 8.358384 28 C 12.881622 12.164928 9.877379 8.846297 8.505779 29 C 11.952948 11.092651 8.887694 7.932457 7.518632 30 C 10.587789 9.787979 7.558039 6.561111 6.185813 31 C 14.280607 13.503628 11.239710 10.244326 9.867818 32 H 1.080353 3.137429 4.463951 4.873966 5.392507 33 H 3.152730 1.080371 2.872464 4.071857 4.445295 34 H 5.138926 5.500007 4.171081 2.766592 2.224219 35 H 7.325734 6.901733 6.326233 5.358711 3.800656 36 H 5.939817 4.879373 2.758612 2.181505 2.210482 37 H 9.280012 9.329191 7.023215 5.722607 5.843359 38 H 11.212614 10.992016 8.604479 7.386483 7.348381 39 H 13.428733 13.007878 10.624239 9.478368 9.295698 40 H 12.381726 11.370679 9.270455 8.414763 7.923629 41 H 9.910447 8.972993 6.840191 5.934878 5.484519 42 H 4.145069 2.665486 1.087028 2.177603 2.912041 43 H 3.901836 3.166300 1.093320 2.117274 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452997 0.000000 19 C 2.758865 2.369193 1.346077 0.000000 20 C 2.442431 2.733711 2.358428 1.332743 0.000000 21 C 2.635680 3.734962 4.063683 3.638060 2.650376 22 C 3.088556 4.138944 4.660781 4.591269 3.875169 23 C 4.716167 5.576631 6.321929 6.624600 6.135232 24 C 4.820790 5.567780 6.005867 6.185811 5.770163 25 C 6.076288 6.648157 6.898269 7.102501 6.836109 26 C 7.139775 7.693136 8.057138 8.377422 8.136178 27 C 8.348121 8.798483 9.029255 9.349177 9.199524 28 C 8.633376 8.990436 8.995605 9.219195 9.149695 29 C 7.788601 8.125525 7.983921 8.087007 8.024942 30 C 6.478517 6.915770 6.870127 6.947122 6.785848 31 C 9.999391 10.284591 10.206444 10.434201 10.433209 32 H 5.544811 6.156177 6.826730 6.427178 5.617210 33 H 5.554147 6.156220 6.029355 4.912745 3.902704 34 H 1.082994 2.110137 3.400626 3.841610 3.432883 35 H 3.304145 2.190321 1.088586 2.162421 3.331265 36 H 3.477794 4.390961 4.382321 3.706281 2.727276 37 H 5.538526 6.342348 7.177199 7.586004 7.140537 38 H 7.184021 7.806809 8.354624 8.744338 8.444245 39 H 9.205808 9.653690 9.956555 10.338008 10.192316 40 H 8.290958 8.543915 8.222292 8.238377 8.248182 41 H 5.939491 6.357775 6.162972 6.097772 5.930451 42 H 4.315972 5.255426 5.274542 4.259635 2.958269 43 H 4.670255 5.864382 6.283177 5.524000 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865868 3.587788 2.539873 1.475229 0.000000 26 C 6.100909 4.723389 3.020295 2.507315 1.401423 27 C 7.285680 5.975238 4.404351 3.778543 2.422139 28 C 7.450715 6.306156 5.207718 4.267536 2.792418 29 C 6.488272 5.517884 4.955792 3.765196 2.422334 30 C 5.126367 4.131499 3.774826 2.485977 1.400777 31 C 8.831517 7.726770 6.621526 5.705481 4.230374 32 H 6.297339 7.325370 9.051921 9.463140 10.891687 33 H 5.004948 6.456880 8.791508 8.601567 9.775757 34 H 2.958420 3.054241 4.257402 4.664389 6.007960 35 H 4.882120 5.286766 6.702785 6.299848 7.006970 36 H 1.085501 2.132707 4.487607 3.914808 4.949128 37 H 4.931512 3.482869 1.080120 2.213075 2.945952 38 H 6.298298 4.843638 2.718550 2.735314 2.162842 39 H 8.231102 6.870127 5.065361 4.654246 3.406312 40 H 6.949354 6.155260 5.899425 4.635148 3.406689 41 H 4.468866 3.733034 4.043193 2.677207 2.147322 42 H 2.751389 4.143577 6.476984 6.201754 7.348542 43 H 3.087650 4.117417 6.093167 6.141788 7.421040 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915094 13.234452 13.614954 12.740945 11.365940 33 H 11.059527 12.181562 12.161577 11.015709 9.766463 34 H 6.925396 8.205169 8.662738 7.960926 6.634056 35 H 8.109122 8.965136 8.855208 7.867212 6.880846 36 H 6.273079 7.337202 7.316499 6.226997 4.935307 37 H 2.908851 4.244458 5.283921 5.315317 4.317314 38 H 1.084479 2.132799 3.385556 3.875010 3.404176 39 H 2.148891 1.084066 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394479 3.874155 3.393443 2.147255 1.083371 42 H 8.615643 9.730484 9.748869 8.657790 7.388450 43 H 8.523771 9.739650 9.983831 9.070068 7.753045 31 32 33 34 35 31 C 0.000000 32 H 15.027368 0.000000 33 H 13.451862 4.168926 0.000000 34 H 10.058843 5.528097 6.131053 0.000000 35 H 9.979745 7.856229 7.020221 4.186049 0.000000 36 H 8.635675 6.862987 4.858768 3.969440 5.130765 37 H 6.626177 9.746423 9.768504 4.951899 7.500249 38 H 4.586270 11.770404 11.275290 6.808732 8.466734 39 H 2.674212 14.048125 13.162798 8.982195 9.872535 40 H 2.674194 13.215033 11.195997 8.583396 8.043777 41 H 4.599858 10.737638 8.880397 6.245613 6.217211 42 H 11.057493 5.194270 2.568168 4.799980 6.248266 43 H 11.346314 4.809671 3.514606 4.755874 7.299967 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626440 2.241012 0.000000 39 H 8.338353 4.694444 2.459317 0.000000 40 H 6.546164 6.338391 4.959186 4.301994 0.000000 41 H 4.127027 4.792717 4.296607 4.958213 2.482295 42 H 2.485790 7.482424 8.850025 10.701265 8.920695 43 H 3.242056 6.968862 8.560352 10.613042 9.504498 41 42 43 41 H 0.000000 42 H 6.565523 0.000000 43 H 7.117964 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277806 0.0637781 0.0619045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4017779700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000005 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2261 208. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000128 -0.000001477 2 9 -0.000000004 0.000001275 -0.000000448 3 9 0.000000176 0.000001120 0.000001426 4 8 -0.000000198 -0.000000054 -0.000001024 5 1 0.000000064 0.000001162 -0.000000816 6 7 -0.000000239 0.000002520 0.000000813 7 7 0.000000383 0.000000926 -0.000000791 8 7 -0.000000430 0.000002281 0.000000483 9 7 -0.000000331 -0.000000612 0.000000646 10 7 -0.000000814 -0.000003870 0.000000724 11 6 0.000000465 0.000002702 -0.000000617 12 6 0.000001300 0.000002078 -0.000000057 13 6 -0.000000100 0.000000529 0.000000545 14 6 0.000000550 0.000003861 -0.000000558 15 6 -0.000000931 -0.000000755 -0.000000298 16 6 0.000000430 0.000001262 0.000000184 17 6 0.000000021 0.000000763 0.000000650 18 6 0.000000996 0.000001917 0.000001255 19 6 0.000000750 -0.000000107 0.000001145 20 6 0.000000280 0.000002330 -0.000000157 21 6 -0.000000030 -0.000000152 0.000000640 22 6 0.000000352 -0.000000490 -0.000000282 23 6 0.000000117 -0.000000636 -0.000000871 24 6 -0.000000455 -0.000000637 -0.000000365 25 6 -0.000000431 -0.000001424 -0.000000578 26 6 0.000000231 -0.000002026 -0.000001133 27 6 -0.000000590 -0.000002195 -0.000000366 28 6 -0.000000620 -0.000002946 0.000000409 29 6 -0.000000360 -0.000002277 0.000000774 30 6 -0.000000513 -0.000002676 0.000000216 31 6 0.000000163 -0.000002869 0.000000247 32 1 0.000000327 0.000002889 -0.000000622 33 1 0.000000303 0.000001823 0.000000795 34 1 0.000000071 0.000000921 -0.000000452 35 1 -0.000000004 0.000001354 0.000001168 36 1 0.000000127 0.000000367 0.000000204 37 1 -0.000000470 -0.000001152 -0.000001379 38 1 -0.000000288 -0.000001892 -0.000001021 39 1 -0.000000524 -0.000002903 -0.000000617 40 1 -0.000000292 -0.000002435 0.000001086 41 1 0.000000001 -0.000001291 0.000000577 42 1 0.000000375 0.000000931 0.000000335 43 1 0.000000141 0.000000515 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001234 RMS 0.000000274 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 68 69 84 89 90 91 93 99 114 116 117 118 120 122 123 128 129 130 131 136 DE= 7.55D-11 DEPred=-1.33D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00007 0.00132 0.00242 0.00300 0.00707 Eigenvalues --- 0.00964 0.01244 0.01489 0.01637 0.01726 Eigenvalues --- 0.01823 0.01852 0.01915 0.01997 0.02028 Eigenvalues --- 0.02084 0.02128 0.02154 0.02178 0.02187 Eigenvalues --- 0.02200 0.02207 0.02250 0.02256 0.02331 Eigenvalues --- 0.02502 0.02530 0.02668 0.02731 0.02927 Eigenvalues --- 0.03100 0.03511 0.03864 0.05202 0.05645 Eigenvalues --- 0.05841 0.05919 0.06665 0.06705 0.06938 Eigenvalues --- 0.07411 0.08353 0.08975 0.09753 0.12385 Eigenvalues --- 0.12966 0.13238 0.14835 0.15443 0.15624 Eigenvalues --- 0.15828 0.15890 0.16004 0.16026 0.16088 Eigenvalues --- 0.16440 0.17120 0.17878 0.19271 0.20466 Eigenvalues --- 0.21712 0.22286 0.22389 0.22712 0.23359 Eigenvalues --- 0.23980 0.24382 0.24678 0.24818 0.25057 Eigenvalues --- 0.25372 0.25933 0.27132 0.27383 0.28721 Eigenvalues --- 0.29171 0.29635 0.30115 0.31565 0.32450 Eigenvalues --- 0.32723 0.33556 0.34137 0.34259 0.34742 Eigenvalues --- 0.35065 0.35113 0.35280 0.35358 0.35431 Eigenvalues --- 0.35456 0.35587 0.35751 0.35911 0.36104 Eigenvalues --- 0.36221 0.36587 0.38348 0.40058 0.40506 Eigenvalues --- 0.41247 0.42620 0.43519 0.45853 0.46044 Eigenvalues --- 0.46623 0.47338 0.47474 0.48579 0.49437 Eigenvalues --- 0.49715 0.51685 0.52057 0.52286 0.53012 Eigenvalues --- 0.54053 0.54977 0.56574 0.60423 0.60886 Eigenvalues --- 0.64200 0.67866 1.29751 Eigenvalue 1 is 6.95D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.49585 0.49372 0.46897 0.46683 -0.09750 D78 D80 D75 D77 D79 1 -0.08840 -0.08555 -0.07690 -0.06780 -0.06496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.20180352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20406 -0.20406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00001 0.00001 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94972 -0.00000 0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00001 0.00001 2.98066 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64709 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00001 0.00000 1.96315 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 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3.14168 A77 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00861 0.00000 0.00000 -0.00000 -0.00000 0.00860 D2 3.13764 0.00000 -0.00000 0.00002 0.00002 3.13766 D3 -0.00906 0.00000 -0.00000 0.00000 0.00000 -0.00906 D4 3.13166 -0.00000 0.00000 -0.00001 -0.00000 3.13165 D5 -0.89805 -0.00000 0.00000 -0.00002 -0.00002 -0.89807 D6 1.64438 0.00000 0.00000 -0.00001 -0.00001 1.64437 D7 2.86393 -0.00000 0.00000 -0.00001 -0.00001 2.86392 D8 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00552 -0.00000 0.00000 -0.00001 -0.00001 0.00551 D11 -3.13135 0.00000 -0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 D13 3.13374 -0.00000 0.00000 -0.00001 -0.00001 3.13373 D14 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00284 0.00000 -0.00000 0.00001 0.00001 -0.00283 D17 3.13427 0.00000 -0.00000 0.00000 0.00000 3.13427 D18 -3.13700 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0.00001 3.06652 D55 -2.48427 -0.00000 -0.00000 -0.00001 -0.00001 -2.48428 D56 0.52013 0.00000 -0.00000 0.00000 -0.00000 0.52013 D57 1.22940 -0.00000 -0.00000 -0.00000 -0.00000 1.22939 D58 -2.04939 0.00000 -0.00000 0.00001 0.00001 -2.04938 D59 -0.20652 0.00000 -0.00000 0.00002 0.00001 -0.20650 D60 -2.55853 0.00000 -0.00000 0.00002 0.00002 -2.55851 D61 2.32194 0.00000 -0.00000 0.00001 0.00001 2.32194 D62 -0.03007 0.00000 -0.00000 0.00001 0.00001 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00000 0.00000 -0.21001 D65 -0.02281 -0.00000 0.00000 -0.00001 -0.00001 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83376 0.00000 -0.00000 0.00001 0.00001 -2.83375 D68 0.50799 0.00000 -0.00000 0.00002 0.00001 0.50800 D69 0.50608 0.00000 -0.00000 0.00001 0.00001 0.50609 D70 -2.43535 -0.00000 -0.00000 0.00001 0.00001 -2.43534 D71 -0.27034 -0.00000 0.00000 -0.00002 -0.00001 -0.27035 D72 2.65606 0.00000 0.00000 -0.00002 -0.00002 2.65605 D73 2.74673 0.00000 -0.00000 0.00003 0.00002 2.74675 D74 -0.25210 0.00000 -0.00000 0.00001 0.00001 -0.25209 D75 -0.11275 0.00000 -0.00000 0.00003 0.00003 -0.11272 D76 3.01559 0.00000 -0.00001 0.00005 0.00005 3.01563 D77 1.20683 -0.00000 -0.00000 0.00002 0.00001 1.20684 D78 -1.94802 0.00000 -0.00000 0.00004 0.00003 -1.94799 D79 -2.73003 -0.00000 -0.00000 0.00001 0.00001 -2.73003 D80 0.39830 0.00000 -0.00000 0.00003 0.00003 0.39833 D81 0.00816 -0.00000 0.00000 -0.00001 -0.00000 0.00815 D82 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13247 0.00000 -0.00000 0.00001 0.00000 -3.13246 D84 0.00317 0.00000 -0.00000 0.00001 0.00001 0.00318 D85 -3.06001 0.00000 -0.00001 0.00001 0.00000 -3.06000 D86 0.08291 0.00000 -0.00001 0.00001 -0.00000 0.08291 D87 0.08779 0.00000 -0.00001 0.00001 0.00000 0.08780 D88 -3.05248 -0.00000 -0.00001 0.00000 -0.00000 -3.05248 D89 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D90 0.01180 -0.00000 -0.00000 -0.00000 -0.00000 0.01180 D91 0.00484 0.00000 -0.00000 0.00001 0.00001 0.00484 D92 -3.13111 0.00000 -0.00000 0.00000 0.00000 -3.13111 D93 3.13653 0.00000 -0.00000 0.00000 0.00000 3.13654 D94 -0.00395 0.00000 -0.00000 0.00000 0.00000 -0.00395 D95 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D96 3.13894 -0.00000 0.00000 -0.00001 -0.00000 3.13893 D97 -0.00246 -0.00000 0.00000 -0.00001 -0.00001 -0.00247 D98 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 -0.00001 -0.00000 3.13356 D100 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00533 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00001 0.00000 -3.14105 D103 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.156834D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646922 5.300935 7.296881 2 9 0 -1.111829 7.920914 3.842870 3 9 0 3.888575 9.620311 3.883673 4 8 0 3.115282 5.624532 4.903756 5 1 0 3.257207 5.387637 3.965617 6 7 0 5.256027 7.457456 0.950127 7 7 0 4.349297 6.053446 2.457848 8 7 0 4.951161 7.088682 3.082004 9 7 0 2.054271 7.542672 8.479332 10 7 0 -0.391026 9.413501 15.446504 11 6 0 4.555374 6.320537 1.180816 12 6 0 5.483282 7.914955 2.169711 13 6 0 4.939546 7.173708 4.534413 14 6 0 3.539840 6.927031 5.063277 15 6 0 2.419487 8.005371 4.927434 16 6 0 1.063626 7.509139 4.595366 17 6 0 0.117141 8.359840 4.155080 18 6 0 0.345540 9.791178 4.256629 19 6 0 1.633149 10.179875 4.202756 20 6 0 2.658714 9.344420 4.365324 21 6 0 3.075549 7.577830 6.296617 22 6 0 2.296286 6.917805 7.364836 23 6 0 1.009129 5.522554 8.872329 24 6 0 1.323798 6.765003 9.351215 25 6 0 0.953308 7.318348 10.667589 26 6 0 0.295928 6.536039 11.626667 27 6 0 -0.053047 7.070019 12.856730 28 6 0 0.257720 8.404738 13.144182 29 6 0 0.917459 9.195953 12.197626 30 6 0 1.260764 8.651246 10.969293 31 6 0 -0.101667 8.963466 14.419480 32 1 0 4.187232 5.673351 0.398011 33 1 0 6.011110 8.818746 2.437594 34 1 0 0.834578 6.458337 4.722752 35 1 0 -0.485964 10.427108 4.555319 36 1 0 3.702752 8.371880 6.689572 37 1 0 0.445173 4.733818 9.348256 38 1 0 0.056678 5.498973 11.418464 39 1 0 -0.561296 6.461142 13.595751 40 1 0 1.155848 10.228464 12.427057 41 1 0 1.771182 9.254596 10.228255 42 1 0 5.326046 8.148662 4.820268 43 1 0 5.584847 6.391785 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138598 0.000000 3 F 5.944073 5.281444 0.000000 4 O 2.826276 4.926187 4.195808 0.000000 5 H 3.701060 5.051835 4.280289 0.977940 0.000000 6 N 7.612983 7.009447 3.892758 4.855264 4.168047 7 N 5.593330 5.935455 3.868821 2.772946 1.977203 8 N 5.646169 6.166958 2.860229 2.972031 2.558087 9 N 2.567004 5.627081 5.366687 4.194013 5.144400 10 N 9.353224 11.721420 12.331131 11.738825 12.701494 11 C 6.848717 6.462579 4.317241 4.051984 3.211021 12 C 6.916547 6.804042 2.896377 4.281176 3.816808 13 C 4.688271 6.136423 2.741144 2.421632 2.518699 14 C 3.349077 4.910725 2.960885 1.379203 1.911667 15 C 3.677650 3.695078 2.419853 2.480541 2.911940 16 C 3.537596 2.338464 3.597762 2.802881 3.115951 17 C 4.644141 1.341826 3.985745 4.126897 4.327806 18 C 5.576648 2.406867 3.566705 5.044917 5.287122 19 C 5.777358 3.573139 2.345607 4.841413 5.065506 20 C 5.095833 4.064027 1.349319 3.786282 4.021702 21 C 2.868058 4.865461 3.264205 2.399378 3.203671 22 C 1.743720 5.002572 4.685875 2.898314 3.849607 23 C 1.714040 5.962051 7.068911 4.493979 5.398877 24 C 2.543265 6.132722 6.680186 4.928486 5.885565 25 C 3.989077 7.155744 7.741857 6.384741 7.345204 26 C 4.700821 8.030389 9.076001 7.346912 8.293351 27 C 6.077128 9.115631 10.127000 8.682024 9.635356 28 C 6.764201 9.414040 10.020865 9.154224 10.116614 29 C 6.302427 8.691702 8.839085 8.413442 9.367158 30 C 4.986012 7.546422 7.619087 7.027871 7.980501 31 C 8.197751 10.675768 11.285242 10.585189 11.547806 32 H 7.361132 6.708103 5.274233 4.631760 3.697890 33 H 7.418477 7.315542 2.690503 4.966969 4.657397 34 H 2.936941 2.588788 4.475381 2.435078 2.754774 35 H 6.192173 2.679607 4.498736 6.012913 6.305184 36 H 3.745125 5.611352 3.076715 3.328991 4.064990 37 H 2.444170 6.549131 8.099167 5.260839 6.108012 38 H 4.422166 8.038709 9.404357 7.198072 8.111764 39 H 6.774812 9.876878 11.140295 9.474593 10.415030 40 H 7.130246 9.173626 8.990386 9.035243 9.972225 41 H 4.923396 7.131872 6.698568 6.582876 7.508813 42 H 5.270589 6.515628 2.260373 3.356439 3.554403 43 H 4.715355 6.956693 3.797949 2.586316 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613865 6.142412 0.000000 10 N 15.679932 14.229049 13.668379 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412435 12 C 1.322247 2.198672 1.340954 7.190829 14.595423 13 C 3.609402 2.432181 1.454942 4.901360 12.349308 14 C 4.488279 2.864722 2.437909 3.775627 11.377418 15 C 4.915805 3.692294 3.264246 3.600480 10.978736 16 C 5.555778 4.181347 4.192848 4.008453 11.112597 17 C 6.123249 5.109912 5.112248 4.808263 11.351858 18 C 6.363340 5.765095 5.467629 5.080035 11.220448 19 C 5.578209 5.239235 4.671270 5.041953 11.450174 20 C 4.687242 4.162577 3.462741 4.531745 11.493400 21 C 5.775286 4.322306 3.753788 2.410081 9.955263 22 C 7.085181 5.388925 5.041846 1.300435 8.874880 23 C 9.194633 7.251492 7.177760 2.308169 7.766574 24 C 9.301624 7.561645 7.250210 1.377876 6.863505 25 C 10.628350 8.973995 8.577685 2.459860 5.388407 26 C 11.808475 10.036431 9.746172 3.743100 4.831444 27 C 13.042377 11.338025 10.981244 4.881169 3.508998 28 C 13.212698 11.681923 11.180689 5.072631 2.595989 29 C 12.179974 10.794264 10.188518 4.225091 3.509226 30 C 10.852232 9.419782 8.847031 2.838749 4.832687 31 C 14.573827 13.090452 12.553256 6.477043 1.158032 32 H 2.151787 2.100872 3.128988 8.564557 16.168064 33 H 2.153095 3.226284 2.128820 7.333999 14.511127 34 H 5.897470 4.200831 4.476119 4.095770 11.190798 35 H 7.401804 6.848946 6.548135 5.492781 10.938661 36 H 6.015818 4.868331 4.027364 2.570665 9.722544 37 H 10.054407 8.028782 8.069401 3.351700 7.732224 38 H 11.851370 9.951215 9.796923 4.099461 5.634631 39 H 13.955132 12.179205 11.887803 5.847106 3.488654 40 H 12.498395 11.270050 10.563742 4.858516 3.489132 41 H 10.072612 8.790521 8.116178 2.463647 5.650709 42 H 3.932005 3.305299 2.070183 4.945754 12.132667 43 H 4.146392 2.796537 2.086435 5.127383 12.455934 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622938 1.516484 0.000000 15 C 4.630099 4.123112 2.682690 1.560916 0.000000 16 C 5.026353 5.057850 3.890885 2.586392 1.481511 17 C 5.718646 5.738910 4.980602 3.820030 2.454175 18 C 6.263280 5.854215 5.294639 4.365497 2.817861 19 C 5.706664 4.907817 4.480994 3.867423 2.423212 20 C 4.783542 3.852567 3.153217 2.665950 1.471818 21 C 5.471936 4.789800 2.596760 1.469773 1.577298 22 C 6.610772 6.175806 3.881187 2.616044 2.671874 23 C 8.507173 8.406350 6.082105 4.783924 4.869875 24 C 8.797503 8.378407 6.036743 4.829442 4.723229 25 C 10.196537 9.648344 7.316206 6.184787 5.964149 26 C 11.282957 10.874008 8.501169 7.331707 7.179705 27 C 12.574826 12.065539 9.705551 8.582960 8.358352 28 C 12.881609 12.164925 9.877401 8.846296 8.505744 29 C 11.952930 11.092645 8.887716 7.932454 7.518595 30 C 10.587773 9.787973 7.558058 6.561107 6.185779 31 C 14.280592 13.503624 11.239734 10.244324 9.867781 32 H 1.080353 3.137428 4.463952 4.873965 5.392486 33 H 3.152729 1.080371 2.872463 4.071851 4.445294 34 H 5.138932 5.500019 4.171090 2.766600 2.224218 35 H 7.325728 6.901735 6.326232 5.358699 3.800648 36 H 5.939811 4.879365 2.758620 2.181505 2.210482 37 H 9.280006 9.329185 7.023215 5.722604 5.843342 38 H 11.212612 10.992017 8.604493 7.386486 7.348359 39 H 13.428726 13.007878 10.624259 9.478370 9.295668 40 H 12.381704 11.370670 9.270476 8.414757 7.923590 41 H 9.910427 8.972985 6.840209 5.934872 5.484484 42 H 4.145068 2.665482 1.087028 2.177606 2.912062 43 H 3.901837 3.166305 1.093320 2.117271 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758864 2.369194 1.346077 0.000000 20 C 2.442433 2.733714 2.358427 1.332741 0.000000 21 C 2.635680 3.734956 4.063669 3.638050 2.650374 22 C 3.088542 4.138922 4.660755 4.591254 3.875163 23 C 4.716133 5.576583 6.321881 6.624572 6.135217 24 C 4.820740 5.567706 6.005792 6.185765 5.770139 25 C 6.076222 6.648057 6.898165 7.102436 6.836076 26 C 7.139711 7.693037 8.057037 8.377359 8.136145 27 C 8.348050 8.798371 9.029137 9.349104 9.199486 28 C 8.633299 8.990313 8.995472 9.219112 9.149652 29 C 7.788521 8.125401 7.983785 8.086919 8.024897 30 C 6.478443 6.915655 6.870002 6.947043 6.785806 31 C 9.999310 10.284462 10.206304 10.434112 10.433163 32 H 5.544801 6.156171 6.826715 6.427145 5.617178 33 H 5.554156 6.156234 6.029361 4.912740 3.902696 34 H 1.082994 2.110138 3.400626 3.841609 3.432885 35 H 3.304145 2.190325 1.088587 2.162421 3.331263 36 H 3.477788 4.390946 4.382293 3.706260 2.727266 37 H 5.538489 6.342297 7.177150 7.585974 7.140520 38 H 7.183967 7.806726 8.354541 8.744287 8.444219 39 H 9.205738 9.653580 9.956440 10.337937 10.192279 40 H 8.290876 8.543785 8.222147 8.238283 8.248132 41 H 5.939419 6.357664 6.162848 6.097691 5.930408 42 H 4.315993 5.255451 5.274560 4.259653 2.958289 43 H 4.670254 5.864385 6.283176 5.524000 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587785 2.539872 1.475227 0.000000 26 C 6.100906 4.723386 3.020295 2.507313 1.401422 27 C 7.285676 5.975235 4.404352 3.778541 2.422139 28 C 7.450710 6.306152 5.207718 4.267535 2.792418 29 C 6.488265 5.517878 4.955790 3.765194 2.422333 30 C 5.126360 4.131493 3.774823 2.485973 1.400776 31 C 8.831511 7.726765 6.621527 5.705479 4.230374 32 H 6.297335 7.325367 9.051914 9.463130 10.891672 33 H 5.004943 6.456874 8.791502 8.601565 9.775755 34 H 2.958423 3.054228 4.257364 4.664339 6.007896 35 H 4.882097 5.286730 6.702725 6.299752 7.006835 36 H 1.085501 2.132713 4.487615 3.914821 4.949141 37 H 4.931510 3.482868 1.080120 2.213076 2.945953 38 H 6.298297 4.843638 2.718552 2.735314 2.162841 39 H 8.231099 6.870125 5.065362 4.654245 3.406312 40 H 6.949345 6.155253 5.899423 4.635145 3.406688 41 H 4.468858 3.733027 4.043191 2.677205 2.147321 42 H 2.751398 4.143583 6.476991 6.201773 7.348566 43 H 3.087655 4.117419 6.093171 6.141811 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428147 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915082 13.234438 13.614934 12.740920 11.365917 33 H 11.059526 12.181562 12.161576 11.015707 9.766460 34 H 6.925332 8.205099 8.662663 7.960851 6.633985 35 H 8.108990 8.964981 8.855033 7.867032 6.880683 36 H 6.273091 7.337214 7.316510 6.227007 4.935318 37 H 2.908854 4.244461 5.283924 5.315319 4.317314 38 H 1.084479 2.132799 3.385556 3.875009 3.404174 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874801 3.409079 2.155662 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083372 42 H 8.615666 9.730511 9.748899 8.657821 7.388478 43 H 8.523805 9.739691 9.983879 9.070117 7.753089 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451862 4.168925 0.000000 34 H 10.058766 5.528099 6.131065 0.000000 35 H 9.979559 7.856219 7.020225 4.186049 0.000000 36 H 8.635685 6.862981 4.858757 3.969440 5.130725 37 H 6.626180 9.746416 9.768498 4.951858 7.500188 38 H 4.586270 11.770398 11.275291 6.808676 8.466625 39 H 2.674213 14.048113 13.162800 8.982126 9.872384 40 H 2.674194 13.215002 11.195992 8.583320 8.043585 41 H 4.599857 10.737612 8.880392 6.245547 6.217049 42 H 11.057524 5.194268 2.568163 4.800000 6.248278 43 H 11.346365 4.809672 3.514613 4.755872 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626452 2.241016 0.000000 39 H 8.338366 4.694448 2.459317 0.000000 40 H 6.546171 6.338392 4.959185 4.301994 0.000000 41 H 4.127036 4.792717 4.296606 4.958213 2.482294 42 H 2.485801 7.482430 8.850044 10.701291 8.920726 43 H 3.242075 6.968863 8.560379 10.613083 9.504550 41 42 43 41 H 0.000000 42 H 6.565551 0.000000 43 H 7.118008 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054418256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000061 -0.000033 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1949 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2042 1750. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000119 -0.000000766 2 9 0.000000725 0.000001686 0.000000101 3 9 0.000000625 0.000001400 0.000000560 4 8 0.000000288 0.000001094 -0.000001225 5 1 0.000000077 0.000001243 -0.000000798 6 7 0.000000661 0.000002640 0.000000295 7 7 0.000000097 0.000002189 -0.000000362 8 7 0.000000271 0.000001498 -0.000000115 9 7 0.000000167 -0.000000614 -0.000000556 10 7 -0.000000372 -0.000003697 0.000000504 11 6 0.000000057 0.000001769 -0.000000292 12 6 0.000000324 0.000002298 0.000000722 13 6 0.000000451 0.000001167 -0.000000441 14 6 -0.000000268 -0.000000185 -0.000000006 15 6 0.000000887 0.000000952 0.000000330 16 6 -0.000000230 0.000001108 -0.000000247 17 6 -0.000000177 0.000001515 0.000000061 18 6 0.000000064 0.000000987 0.000000664 19 6 -0.000000695 0.000001933 0.000001011 20 6 0.000000433 0.000000610 0.000001565 21 6 0.000000262 0.000000535 -0.000000189 22 6 -0.000000300 0.000000064 -0.000000217 23 6 -0.000000458 -0.000001170 -0.000001139 24 6 -0.000000033 -0.000001324 -0.000000616 25 6 -0.000000236 -0.000001811 0.000000028 26 6 -0.000000751 -0.000002122 -0.000000152 27 6 -0.000000310 -0.000002644 -0.000000446 28 6 -0.000000320 -0.000002614 0.000000255 29 6 -0.000000299 -0.000002373 0.000000533 30 6 -0.000000039 -0.000001062 0.000000600 31 6 -0.000000698 -0.000003353 0.000000529 32 1 0.000000324 0.000002733 -0.000000802 33 1 0.000000335 0.000001966 0.000000828 34 1 0.000000166 0.000000920 -0.000000614 35 1 0.000000488 0.000000858 0.000000975 36 1 0.000000016 -0.000000102 0.000000591 37 1 -0.000000202 -0.000000953 -0.000001333 38 1 -0.000000374 -0.000001951 -0.000001136 39 1 -0.000000442 -0.000002835 -0.000000718 40 1 -0.000000301 -0.000002394 0.000001094 41 1 -0.000000237 -0.000001514 0.000000695 42 1 0.000000063 0.000000795 0.000000525 43 1 0.000000025 0.000000876 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 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 0.000001045 RMS 0.000000180 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 84 89 90 93 116 117 118 120 121 122 123 128 129 130 131 136 137 DE= -2.07D-10 DEPred=-1.16D-10 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00029 0.00142 0.00243 0.00287 0.00809 Eigenvalues --- 0.01036 0.01237 0.01431 0.01641 0.01740 Eigenvalues --- 0.01827 0.01833 0.01969 0.02005 0.02030 Eigenvalues --- 0.02092 0.02135 0.02155 0.02180 0.02200 Eigenvalues --- 0.02204 0.02214 0.02252 0.02301 0.02362 Eigenvalues --- 0.02445 0.02546 0.02625 0.02710 0.02970 Eigenvalues --- 0.03184 0.03584 0.03899 0.05222 0.05448 Eigenvalues --- 0.05848 0.05903 0.06529 0.06704 0.07130 Eigenvalues --- 0.07438 0.08417 0.09017 0.10252 0.11991 Eigenvalues --- 0.12822 0.13434 0.15030 0.15397 0.15698 Eigenvalues --- 0.15770 0.15883 0.16004 0.16007 0.16089 Eigenvalues --- 0.16441 0.17083 0.17763 0.19467 0.20596 Eigenvalues --- 0.21662 0.22341 0.22544 0.22933 0.23457 Eigenvalues --- 0.23976 0.24388 0.24653 0.24858 0.25166 Eigenvalues --- 0.25384 0.25840 0.27171 0.27614 0.28316 Eigenvalues --- 0.29213 0.29997 0.30688 0.31759 0.32413 Eigenvalues --- 0.33051 0.33561 0.34010 0.34351 0.34824 Eigenvalues --- 0.35100 0.35134 0.35325 0.35407 0.35445 Eigenvalues --- 0.35553 0.35582 0.35744 0.35937 0.36130 Eigenvalues --- 0.36318 0.36557 0.38301 0.40130 0.41192 Eigenvalues --- 0.42601 0.42949 0.43919 0.45888 0.46049 Eigenvalues --- 0.46459 0.47121 0.47927 0.49018 0.49440 Eigenvalues --- 0.49575 0.51627 0.51827 0.52405 0.53045 Eigenvalues --- 0.53769 0.55043 0.56574 0.60053 0.61552 Eigenvalues --- 0.64101 0.67435 1.29617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.59956340D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88846456D-04 Quartic linear search produced a step of -0.10162. Iteration 1 RMS(Cart)= 0.00006335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78133 R25 2.98066 0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 0.00000 0.00000 0.00000 2.71734 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99860 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97948 -0.00000 0.00000 -0.00000 0.00000 1.97948 A22 2.00579 0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00201 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-7.071090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647023 5.300895 7.296910 2 9 0 -1.111839 7.920898 3.842963 3 9 0 3.888556 9.620317 3.883656 4 8 0 3.115311 5.624526 4.903751 5 1 0 3.257230 5.387634 3.965611 6 7 0 5.255977 7.457471 0.950101 7 7 0 4.349296 6.053447 2.457839 8 7 0 4.951150 7.088696 3.081982 9 7 0 2.054284 7.542669 8.479324 10 7 0 -0.391085 9.413535 15.446460 11 6 0 4.555348 6.320538 1.180804 12 6 0 5.483242 7.914977 2.169680 13 6 0 4.939558 7.173720 4.534390 14 6 0 3.539860 6.927028 5.063271 15 6 0 2.419502 8.005363 4.927446 16 6 0 1.063635 7.509127 4.595406 17 6 0 0.117135 8.359826 4.155149 18 6 0 0.345530 9.791164 4.256704 19 6 0 1.633134 10.179870 4.202801 20 6 0 2.658708 9.344417 4.365340 21 6 0 3.075585 7.577820 6.296620 22 6 0 2.296331 6.917789 7.364843 23 6 0 1.009205 5.522522 8.872347 24 6 0 1.323825 6.764991 9.351213 25 6 0 0.953307 7.318348 10.667576 26 6 0 0.295834 6.536072 11.626617 27 6 0 -0.053156 7.070060 12.856672 28 6 0 0.257686 8.404756 13.144152 29 6 0 0.917513 9.195940 12.197631 30 6 0 1.260834 8.651225 10.969306 31 6 0 -0.101716 8.963491 14.419443 32 1 0 4.187204 5.673344 0.398006 33 1 0 6.011056 8.818778 2.437554 34 1 0 0.834597 6.458322 4.722790 35 1 0 -0.485971 10.427085 4.555421 36 1 0 3.702789 8.371870 6.689572 37 1 0 0.445278 4.733771 9.348285 38 1 0 0.056518 5.499026 11.418390 39 1 0 -0.561477 6.461208 13.595665 40 1 0 1.155958 10.228433 12.427083 41 1 0 1.771320 9.254550 10.228295 42 1 0 5.326053 8.148676 4.820244 43 1 0 5.584871 6.391801 4.943686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138626 0.000000 3 F 5.944088 5.281442 0.000000 4 O 2.826272 4.926195 4.195813 0.000000 5 H 3.701059 5.051855 4.280292 0.977939 0.000000 6 N 7.612972 7.009458 3.892748 4.855253 4.168035 7 N 5.593319 5.935481 3.868824 2.772937 1.977193 8 N 5.646158 6.166968 2.860226 2.972026 2.558081 9 N 2.567004 5.627009 5.366688 4.194016 5.144400 10 N 9.353227 11.721287 12.331120 11.738829 12.701495 11 C 6.848706 6.462604 4.317240 4.051971 3.211008 12 C 6.916537 6.804044 2.896364 4.281169 3.816800 13 C 4.688259 6.136428 2.741149 2.421633 2.518698 14 C 3.349072 4.910727 2.960893 1.379203 1.911667 15 C 3.677666 3.695079 2.419855 2.480543 2.911944 16 C 3.537620 2.338463 3.597762 2.802887 3.115965 17 C 4.644166 1.341825 3.985745 4.126904 4.327823 18 C 5.576670 2.406865 3.566705 5.044921 5.287137 19 C 5.777378 3.573138 2.345608 4.841419 5.065518 20 C 5.095849 4.064026 1.349321 3.786286 4.021709 21 C 2.868058 4.865454 3.264217 2.399379 3.203672 22 C 1.743721 5.002548 4.685883 2.898315 3.849608 23 C 1.714040 5.962024 7.068919 4.493978 5.398876 24 C 2.543265 6.132650 6.680189 4.928489 5.885565 25 C 3.989079 7.155643 7.741855 6.384745 7.345206 26 C 4.700823 8.030227 9.075994 7.346924 8.293358 27 C 6.077130 9.115464 10.126990 8.682034 9.635361 28 C 6.764204 9.413917 10.020858 9.154229 10.116615 29 C 6.302430 8.691632 8.839082 8.413441 9.367156 30 C 4.986015 7.546371 7.619088 7.027870 7.980499 31 C 8.197754 10.675638 11.285234 10.585194 11.547808 32 H 7.361121 6.708136 5.274234 4.631746 3.697876 33 H 7.418465 7.315532 2.690480 4.966962 4.657389 34 H 2.936965 2.588791 4.475380 2.435081 2.754786 35 H 6.192192 2.679604 4.498736 6.012914 6.305196 36 H 3.745119 5.611346 3.076735 3.328991 4.064991 37 H 2.444169 6.549119 8.099177 5.260836 6.108010 38 H 4.422167 8.038508 9.404349 7.198089 8.111774 39 H 6.774815 9.876678 11.140282 9.474607 10.415038 40 H 7.130249 9.173589 8.990387 9.035239 9.972221 41 H 4.923399 7.131879 6.698576 6.582868 7.508807 42 H 5.270577 6.515628 2.260382 3.356439 3.554403 43 H 4.715335 6.956698 3.797956 2.586316 2.717148 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182133 6.613860 6.142412 0.000000 10 N 15.679921 14.229043 13.668382 7.617149 0.000000 11 C 1.355257 1.320838 2.088350 7.811358 15.412422 12 C 1.322247 2.198673 1.340954 7.190826 14.595420 13 C 3.609400 2.432177 1.454940 4.901371 12.349324 14 C 4.488273 2.864718 2.437905 3.775628 11.377419 15 C 4.915796 3.692295 3.264239 3.600459 10.978706 16 C 5.555776 4.181360 4.192850 4.008407 11.112531 17 C 6.123257 5.109935 5.112256 4.808199 11.351752 18 C 6.363351 5.765118 5.467636 5.079969 11.220332 19 C 5.578217 5.239255 4.671276 5.041909 11.450092 20 C 4.687241 4.162587 3.462741 4.531720 11.493356 21 C 5.775280 4.322302 3.753782 2.410080 9.955261 22 C 7.085173 5.388919 5.041842 1.300434 8.874879 23 C 9.194622 7.251483 7.177754 2.308169 7.766579 24 C 9.301615 7.561639 7.250209 1.377877 6.863507 25 C 10.628342 8.973990 8.577687 2.459861 5.388407 26 C 11.808471 10.036432 9.746186 3.743105 4.831444 27 C 13.042370 11.338026 10.981256 4.881172 3.508998 28 C 13.212689 11.681918 11.180692 5.072630 2.595989 29 C 12.179962 10.794255 10.188511 4.225087 3.509226 30 C 10.852221 9.419773 8.847023 2.838745 4.832686 31 C 14.573817 13.090448 12.553259 6.477043 1.158032 32 H 2.151788 2.100872 3.128988 8.564544 16.168046 33 H 2.153096 3.226285 2.128820 7.333995 14.511126 34 H 5.897464 4.200838 4.476118 4.095728 11.190740 35 H 7.401817 6.848968 6.548141 5.492701 10.938511 36 H 6.015816 4.868328 4.027362 2.570672 9.722549 37 H 10.054395 8.028770 8.069393 3.351700 7.732233 38 H 11.851370 9.951221 9.796947 4.099470 5.634631 39 H 13.955128 12.179209 11.887822 5.847111 3.488654 40 H 12.498380 11.270038 10.563728 4.858511 3.489131 41 H 10.072597 8.790507 8.116159 2.463637 5.650709 42 H 3.932008 3.305298 2.070184 4.945764 12.132683 43 H 4.146389 2.796527 2.086433 5.127405 12.455970 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481677 2.537106 0.000000 14 C 4.058644 3.622933 1.516485 0.000000 15 C 4.630097 4.123100 2.682686 1.560915 0.000000 16 C 5.026361 5.057845 3.890887 2.586393 1.481512 17 C 5.718668 5.738910 4.980606 3.820032 2.454176 18 C 6.263303 5.854215 5.294641 4.365498 2.817861 19 C 5.706683 4.907816 4.480996 3.867427 2.423214 20 C 4.783550 3.852560 3.153218 2.665953 1.471819 21 C 5.471931 4.789793 2.596757 1.469772 1.577299 22 C 6.610764 6.175800 3.881187 2.616043 2.671870 23 C 8.507161 8.406342 6.082104 4.783922 4.869874 24 C 8.797492 8.378403 6.036752 4.829443 4.723213 25 C 10.196527 9.648342 7.316221 6.184789 5.964126 26 C 11.282948 10.874016 8.501203 7.331716 7.179670 27 C 12.574816 12.065546 9.705582 8.582967 8.358316 28 C 12.881597 12.164923 9.877417 8.846298 8.505716 29 C 11.952918 11.092635 8.887715 7.932449 7.518579 30 C 10.587761 9.787963 7.558054 6.561102 6.185767 31 C 14.280581 13.503622 11.239750 10.244325 9.867752 32 H 1.080353 3.137429 4.463949 4.873959 5.392487 33 H 3.152731 1.080371 2.872464 4.071845 4.445275 34 H 5.138933 5.500011 4.171090 2.766598 2.224217 35 H 7.325753 6.901735 6.326230 5.358696 3.800646 36 H 5.939810 4.879363 2.758617 2.181506 2.210484 37 H 9.279991 9.329176 7.023210 5.722600 5.843345 38 H 11.212605 10.992033 8.604542 7.386501 7.348317 39 H 13.428717 13.007890 10.624300 9.478380 9.295626 40 H 12.381692 11.370655 9.270464 8.414749 7.923581 41 H 9.910415 8.972965 6.840186 5.934860 5.484488 42 H 4.145069 2.665485 1.087028 2.177606 2.912056 43 H 3.901829 3.166307 1.093320 2.117271 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416213 1.452999 0.000000 19 C 2.758865 2.369195 1.346077 0.000000 20 C 2.442433 2.733714 2.358427 1.332742 0.000000 21 C 2.635676 3.734950 4.063661 3.638049 2.650376 22 C 3.088528 4.138901 4.660733 4.591243 3.875159 23 C 4.716120 5.576561 6.321861 6.624563 6.135214 24 C 4.820699 5.567646 6.005731 6.185727 5.770120 25 C 6.076168 6.647974 6.898079 7.102379 6.836046 26 C 7.139627 7.692908 8.056904 8.377271 8.136099 27 C 8.347965 8.798238 9.028998 9.349010 9.199436 28 C 8.633236 8.990214 8.995364 9.219037 9.149612 29 C 7.788486 8.125343 7.983720 8.086875 8.024873 30 C 6.478416 6.915612 6.869954 6.947011 6.785789 31 C 9.999245 10.284358 10.206191 10.434033 10.433121 32 H 5.544813 6.156198 6.826745 6.427170 5.617189 33 H 5.554142 6.156223 6.029348 4.912725 3.902678 34 H 1.082994 2.110139 3.400626 3.841610 3.432884 35 H 3.304142 2.190322 1.088586 2.162420 3.331262 36 H 3.477786 4.390941 4.382286 3.706260 2.727271 37 H 5.538486 6.342287 7.177142 7.585974 7.140523 38 H 7.183864 7.806569 8.354383 8.744184 8.444166 39 H 9.205638 9.653424 9.956277 10.337826 10.192221 40 H 8.290858 8.543754 8.222110 8.238257 8.248118 41 H 5.939424 6.357669 6.162851 6.097696 5.930411 42 H 4.315992 5.255451 5.274557 4.259652 2.958287 43 H 4.670256 5.864389 6.283177 5.524002 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539874 1.475228 0.000000 26 C 6.100911 4.723390 3.020295 2.507315 1.401423 27 C 7.285680 5.975238 4.404354 3.778543 2.422139 28 C 7.450709 6.306152 5.207722 4.267536 2.792418 29 C 6.488260 5.517875 4.955796 3.765195 2.422334 30 C 5.126355 4.131490 3.774829 2.485975 1.400777 31 C 8.831510 7.726765 6.621532 5.705481 4.230375 32 H 6.297330 7.325357 9.051899 9.463115 10.891657 33 H 5.004934 6.456866 8.791494 8.601562 9.775755 34 H 2.958418 3.054213 4.257350 4.664300 6.007846 35 H 4.882086 5.286702 6.702696 6.299676 7.006726 36 H 1.085501 2.132714 4.487614 3.914826 4.949149 37 H 4.931509 3.482868 1.080120 2.213076 2.945956 38 H 6.298308 4.843645 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065363 4.654247 3.406312 40 H 6.949338 6.155249 5.899431 4.635147 3.406689 41 H 4.468848 3.733021 4.043197 2.677205 2.147322 42 H 2.751394 4.143583 6.476989 6.201781 7.348581 43 H 3.087651 4.117422 6.093172 6.141831 7.421105 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722565 32 H 11.915064 13.234419 13.614917 12.740907 11.365905 33 H 11.059538 12.181573 12.161576 11.015695 9.766447 34 H 6.925253 8.205021 8.662607 7.960821 6.633963 35 H 8.108823 8.964805 8.854894 7.866948 6.880620 36 H 6.273110 7.337231 7.316517 6.227003 4.935313 37 H 2.908852 4.244463 5.283931 5.315329 4.317324 38 H 1.084479 2.132799 3.385556 3.875010 3.404175 39 H 2.148892 1.084066 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615701 9.730544 9.748916 8.657819 7.388472 43 H 8.523866 9.739751 9.983914 9.070124 7.753090 31 32 33 34 35 31 C 0.000000 32 H 15.027328 0.000000 33 H 13.451862 4.168927 0.000000 34 H 10.058708 5.528103 6.131051 0.000000 35 H 9.979413 7.856253 7.020212 4.186047 0.000000 36 H 8.635692 6.862980 4.858753 3.969436 5.130713 37 H 6.626188 9.746399 9.768489 4.951853 7.500173 38 H 4.586269 11.770379 11.275314 6.808577 8.466428 39 H 2.674211 14.048092 13.162817 8.982034 9.872178 40 H 2.674195 13.214991 11.195973 8.583306 8.043536 41 H 4.599858 10.737603 8.880367 6.245552 6.217050 42 H 11.057541 5.194269 2.568167 4.799997 6.248272 43 H 11.346402 4.809663 3.514619 4.755872 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626481 2.241001 0.000000 39 H 8.338388 4.694447 2.459316 0.000000 40 H 6.546160 6.338405 4.959185 4.301993 0.000000 41 H 4.127016 4.792728 4.296607 4.958213 2.482295 42 H 2.485797 7.482425 8.850095 10.701334 8.920711 43 H 3.242071 6.968857 8.560463 10.613159 9.504539 41 42 43 41 H 0.000000 42 H 6.565524 0.000000 43 H 7.117977 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277852 0.0637787 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4071224421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000103 -0.000068 0.000047 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2094 371. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000148 0.000000105 -0.000001083 2 9 -0.000000213 0.000001323 -0.000000010 3 9 -0.000000154 0.000001132 0.000001167 4 8 -0.000000194 0.000001251 -0.000000168 5 1 0.000000246 0.000001156 -0.000001573 6 7 0.000000151 0.000001929 0.000000186 7 7 0.000000373 0.000002412 -0.000000638 8 7 0.000000661 0.000001365 -0.000000032 9 7 -0.000000210 -0.000000998 0.000000321 10 7 -0.000000528 -0.000003748 0.000000630 11 6 0.000000500 0.000002686 -0.000001156 12 6 0.000000146 0.000001942 0.000000647 13 6 -0.000000033 0.000001013 0.000000006 14 6 0.000000573 0.000000314 0.000000004 15 6 -0.000000160 0.000001324 0.000000581 16 6 0.000000357 0.000000602 -0.000000204 17 6 0.000000787 0.000001476 0.000000056 18 6 0.000000177 0.000001109 0.000000683 19 6 0.000000757 0.000000555 0.000001635 20 6 0.000000372 0.000001690 0.000000327 21 6 -0.000000291 0.000000366 0.000000217 22 6 -0.000000251 -0.000000330 -0.000000708 23 6 -0.000000246 -0.000000463 -0.000000646 24 6 -0.000000116 -0.000001115 -0.000000290 25 6 -0.000000049 -0.000001671 -0.000000206 26 6 -0.000000399 -0.000001728 -0.000000552 27 6 -0.000000188 -0.000002517 -0.000000560 28 6 -0.000000431 -0.000002563 0.000000319 29 6 -0.000000462 -0.000002623 0.000000747 30 6 -0.000000299 -0.000001876 0.000000420 31 6 -0.000000407 -0.000003167 0.000000235 32 1 0.000000429 0.000002809 -0.000000776 33 1 0.000000349 0.000001816 0.000000660 34 1 0.000000077 0.000001039 -0.000000604 35 1 0.000000096 0.000001373 0.000001021 36 1 0.000000109 0.000000042 0.000000431 37 1 -0.000000194 -0.000001088 -0.000001390 38 1 -0.000000426 -0.000002015 -0.000001086 39 1 -0.000000490 -0.000002902 -0.000000640 40 1 -0.000000316 -0.000002352 0.000001087 41 1 -0.000000229 -0.000001457 0.000000715 42 1 0.000000054 0.000000916 0.000000381 43 1 0.000000221 0.000000869 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000888 RMS 0.000000178 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 99 116 117 118 120 122 123 128 129 130 132 136 138 DE= 6.87D-11 DEPred=-7.07D-12 R=-9.71D+00 Trust test=-9.71D+00 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00003 0.00151 0.00248 0.00296 0.00618 Eigenvalues --- 0.01009 0.01126 0.01446 0.01657 0.01702 Eigenvalues --- 0.01821 0.01833 0.01953 0.02007 0.02021 Eigenvalues --- 0.02095 0.02124 0.02133 0.02169 0.02180 Eigenvalues --- 0.02201 0.02206 0.02236 0.02253 0.02350 Eigenvalues --- 0.02441 0.02515 0.02656 0.02726 0.02796 Eigenvalues --- 0.03205 0.03507 0.03872 0.05239 0.05613 Eigenvalues --- 0.05811 0.05874 0.06487 0.06677 0.07157 Eigenvalues --- 0.07414 0.08302 0.08918 0.09437 0.11928 Eigenvalues --- 0.12892 0.13507 0.15026 0.15275 0.15669 Eigenvalues --- 0.15834 0.15895 0.16004 0.16019 0.16088 Eigenvalues --- 0.16477 0.17133 0.17941 0.19264 0.20464 Eigenvalues --- 0.21613 0.22317 0.22501 0.23012 0.23280 Eigenvalues --- 0.23986 0.24423 0.24620 0.24772 0.25007 Eigenvalues --- 0.25395 0.25961 0.27270 0.27763 0.28659 Eigenvalues --- 0.29243 0.29759 0.30577 0.32128 0.32250 Eigenvalues --- 0.32881 0.33560 0.33885 0.34267 0.34856 Eigenvalues --- 0.35069 0.35131 0.35325 0.35382 0.35440 Eigenvalues --- 0.35481 0.35597 0.35764 0.35913 0.36102 Eigenvalues --- 0.36322 0.36594 0.38567 0.40395 0.40863 Eigenvalues --- 0.42443 0.42659 0.44216 0.45887 0.46032 Eigenvalues --- 0.46900 0.47343 0.47916 0.49374 0.49649 Eigenvalues --- 0.50013 0.52039 0.52294 0.52743 0.53210 Eigenvalues --- 0.54687 0.55141 0.56616 0.59799 0.61552 Eigenvalues --- 0.64473 0.67604 1.29803 Eigenvalue 1 is 3.27D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50364 0.50022 0.47784 0.47441 0.06314 D83 D90 D4 D99 D84 1 0.06200 0.05973 -0.04853 -0.04813 0.03724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.55521767D-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: 0.24730 0.75270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.069133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646905 5.300947 7.296871 2 9 0 -1.111841 7.920907 3.842858 3 9 0 3.888548 9.620318 3.883632 4 8 0 3.115282 5.624541 4.903755 5 1 0 3.257219 5.387642 3.965618 6 7 0 5.256063 7.457425 0.950135 7 7 0 4.349320 6.053435 2.457865 8 7 0 4.951168 7.088685 3.082013 9 7 0 2.054257 7.542681 8.479326 10 7 0 -0.390986 9.413481 15.446526 11 6 0 4.555414 6.320505 1.180833 12 6 0 5.483297 7.914946 2.169715 13 6 0 4.939539 7.173730 4.534420 14 6 0 3.539831 6.927042 5.063274 15 6 0 2.419476 8.005378 4.927422 16 6 0 1.063616 7.509140 4.595352 17 6 0 0.117126 8.359837 4.155069 18 6 0 0.345518 9.791176 4.256620 19 6 0 1.633124 10.179876 4.202746 20 6 0 2.658696 9.344427 4.365307 21 6 0 3.075531 7.577844 6.296609 22 6 0 2.296267 6.917818 7.364828 23 6 0 1.009117 5.522562 8.872323 24 6 0 1.323788 6.765009 9.351211 25 6 0 0.953306 7.318349 10.667590 26 6 0 0.295905 6.536046 11.626658 27 6 0 -0.053059 7.070019 12.856727 28 6 0 0.257738 8.404728 13.144194 29 6 0 0.917496 9.195939 12.197647 30 6 0 1.260791 8.651238 10.969309 31 6 0 -0.101638 8.963449 14.419498 32 1 0 4.187287 5.673303 0.398033 33 1 0 6.011114 8.818746 2.437590 34 1 0 0.834575 6.458336 4.722733 35 1 0 -0.485988 10.427101 4.555313 36 1 0 3.702731 8.371894 6.689568 37 1 0 0.445166 4.733823 9.348251 38 1 0 0.056629 5.498988 11.418442 39 1 0 -0.561323 6.461145 13.595740 40 1 0 1.155906 10.228442 12.427090 41 1 0 1.771222 9.254584 10.228278 42 1 0 5.326021 8.148694 4.820266 43 1 0 5.584848 6.391823 4.943744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138587 0.000000 3 F 5.944084 5.281435 0.000000 4 O 2.826279 4.926192 4.195811 0.000000 5 H 3.701064 5.051850 4.280286 0.977940 0.000000 6 N 7.612982 7.009484 3.892763 4.855257 4.168036 7 N 5.593323 5.935482 3.868821 2.772936 1.977191 8 N 5.646167 6.166974 2.860231 2.972026 2.558079 9 N 2.567004 5.627083 5.366713 4.194014 5.144402 10 N 9.353224 11.721456 12.331169 11.738825 12.701497 11 C 6.848712 6.462619 4.317245 4.051974 3.211008 12 C 6.916548 6.804064 2.896382 4.281171 3.816800 13 C 4.688272 6.136427 2.741149 2.421634 2.518700 14 C 3.349076 4.910727 2.960894 1.379202 1.911667 15 C 3.677649 3.695080 2.419856 2.480542 2.911944 16 C 3.537591 2.338463 3.597758 2.802884 3.115961 17 C 4.644131 1.341826 3.985738 4.126901 4.327819 18 C 5.576638 2.406866 3.566703 5.044921 5.287135 19 C 5.777349 3.573136 2.345607 4.841414 5.065513 20 C 5.095834 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264224 2.399379 3.203673 22 C 1.743720 5.002565 4.685893 2.898316 3.849610 23 C 1.714040 5.962049 7.068930 4.493981 5.398881 24 C 2.543264 6.132727 6.680210 4.928487 5.885568 25 C 3.989077 7.155758 7.741886 6.384742 7.345208 26 C 4.700821 8.030387 9.076027 7.346915 8.293355 27 C 6.077128 9.115638 10.127030 8.682025 9.635359 28 C 6.764201 9.414068 10.020901 9.154225 10.116617 29 C 6.302428 8.691744 8.839124 8.413443 9.367163 30 C 4.986014 7.546460 7.619124 7.027872 7.980506 31 C 8.197751 10.675800 11.285280 10.585190 11.547810 32 H 7.361125 6.708152 5.274236 4.631749 3.697877 33 H 7.418480 7.315558 2.690509 4.966967 4.657390 34 H 2.936940 2.588789 4.475375 2.435079 2.754780 35 H 6.192159 2.679607 4.498736 6.012915 6.305195 36 H 3.745124 5.611350 3.076747 3.328991 4.064990 37 H 2.444170 6.549132 8.099184 5.260841 6.108016 38 H 4.422165 8.038687 9.404379 7.198074 8.111767 39 H 6.774812 9.876876 11.140322 9.474595 10.415034 40 H 7.130247 9.173681 8.990430 9.035244 9.972230 41 H 4.923398 7.131924 6.698609 6.582876 7.508817 42 H 5.270591 6.515618 2.260374 3.356440 3.554402 43 H 4.715360 6.956702 3.797954 2.586326 2.717162 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613861 6.142410 0.000000 10 N 15.679945 14.229045 13.668375 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412442 12 C 1.322247 2.198672 1.340954 7.190834 14.595428 13 C 3.609400 2.432180 1.454941 4.901353 12.349293 14 C 4.488282 2.864719 2.437908 3.775626 11.377417 15 C 4.915820 3.692301 3.264250 3.600485 10.978753 16 C 5.555798 4.181361 4.192856 4.008460 11.112622 17 C 6.123285 5.109937 5.112264 4.808266 11.351888 18 C 6.363386 5.765125 5.467648 5.080036 11.220477 19 C 5.578252 5.239260 4.671287 5.041953 11.450196 20 C 4.687269 4.162592 3.462751 4.531753 11.493422 21 C 5.775293 4.322305 3.753788 2.410081 9.955264 22 C 7.085186 5.388921 5.041845 1.300434 8.874881 23 C 9.194635 7.251486 7.177757 2.308169 7.766575 24 C 9.301629 7.561640 7.250207 1.377876 6.863506 25 C 10.628359 8.973991 8.577682 2.459862 5.388406 26 C 11.808482 10.036426 9.746171 3.743102 4.831444 27 C 13.042385 11.338020 10.981242 4.881171 3.508998 28 C 13.212710 11.681919 11.180686 5.072632 2.595989 29 C 12.179989 10.794263 10.188514 4.225092 3.509225 30 C 10.852246 9.419781 8.847028 2.838750 4.832686 31 C 14.573840 13.090449 12.553253 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564560 16.168076 33 H 2.153095 3.226285 2.128820 7.334005 14.511134 34 H 5.897477 4.200834 4.476120 4.095781 11.190828 35 H 7.401853 6.848974 6.548153 5.492777 10.938692 36 H 6.015828 4.868330 4.027366 2.570660 9.722537 37 H 10.054407 8.028774 8.069398 3.351700 7.732225 38 H 11.851373 9.951208 9.796923 4.099464 5.634632 39 H 13.955139 12.179200 11.887802 5.847108 3.488654 40 H 12.498413 11.270050 10.563738 4.858517 3.489131 41 H 10.072628 8.790521 8.116174 2.463646 5.650709 42 H 3.932005 3.305298 2.070183 4.945746 12.132652 43 H 4.146387 2.796539 2.086435 5.127367 12.455900 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622941 1.516484 0.000000 15 C 4.630114 4.123121 2.682686 1.560916 0.000000 16 C 5.026375 5.057863 3.890886 2.586393 1.481513 17 C 5.718684 5.738932 4.980605 3.820032 2.454177 18 C 6.263326 5.854245 5.294641 4.365500 2.817863 19 C 5.706705 4.907846 4.480993 3.867424 2.423211 20 C 4.783568 3.852585 3.153216 2.665953 1.471819 21 C 5.471940 4.789805 2.596757 1.469774 1.577297 22 C 6.610773 6.175810 3.881184 2.616044 2.671875 23 C 8.507171 8.406351 6.082103 4.783924 4.869880 24 C 8.797504 8.378410 6.036736 4.829442 4.723236 25 C 10.196541 9.648349 7.316198 6.184788 5.964159 26 C 11.282958 10.874014 8.501165 7.331708 7.179711 27 C 12.574828 12.065545 9.705544 8.582960 8.358361 28 C 12.881615 12.164931 9.877389 8.846296 8.505759 29 C 11.952940 11.092651 8.887700 7.932453 7.518614 30 C 10.587782 9.787979 7.558043 6.561107 6.185797 31 C 14.280600 13.503630 11.239721 10.244324 9.867797 32 H 1.080353 3.137429 4.463952 4.873965 5.392503 33 H 3.152731 1.080371 2.872463 4.071854 4.445300 34 H 5.138939 5.500021 4.171089 2.766598 2.224219 35 H 7.325775 6.901765 6.326231 5.358699 3.800649 36 H 5.939818 4.879374 2.758614 2.181506 2.210483 37 H 9.280001 9.329185 7.023212 5.722604 5.843347 38 H 11.212609 10.992022 8.604495 7.386487 7.348359 39 H 13.428727 13.007883 10.624255 9.478370 9.295674 40 H 12.381717 11.370678 9.270457 8.414756 7.923613 41 H 9.910439 8.972991 6.840190 5.934871 5.484508 42 H 4.145068 2.665483 1.087028 2.177604 2.912048 43 H 3.901836 3.166300 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638045 2.650376 22 C 3.088542 4.138916 4.660747 4.591247 3.875166 23 C 4.716136 5.576581 6.321878 6.624569 6.135222 24 C 4.820749 5.567711 6.005794 6.185766 5.770149 25 C 6.076237 6.648070 6.898175 7.102444 6.836090 26 C 7.139717 7.693037 8.057034 8.377358 8.136154 27 C 8.348061 8.798378 9.029142 9.349108 9.199498 28 C 8.633321 8.990337 8.995494 9.219129 9.149671 29 C 7.788552 8.125437 7.983820 8.086947 8.024923 30 C 6.478472 6.915689 6.870035 6.947067 6.785830 31 C 9.999334 10.284489 10.206330 10.434133 10.433184 32 H 5.544827 6.156216 6.826768 6.427191 5.617206 33 H 5.554164 6.156251 6.029384 4.912763 3.902710 34 H 1.082994 2.110138 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162420 3.331264 36 H 3.477789 4.390945 4.382292 3.706259 2.727273 37 H 5.538494 6.342297 7.177149 7.585972 7.140526 38 H 7.183961 7.806709 8.354522 8.744274 8.444221 39 H 9.205744 9.653580 9.956437 10.337935 10.192288 40 H 8.290914 8.543833 8.222196 8.238321 8.248164 41 H 5.939456 6.357710 6.162894 6.097727 5.930439 42 H 4.315983 5.255440 5.274548 4.259638 2.958275 43 H 4.670259 5.864390 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100908 4.723388 3.020295 2.507314 1.401422 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450712 6.306154 5.207719 4.267536 2.792418 29 C 6.488266 5.517879 4.955792 3.765195 2.422333 30 C 5.126361 4.131494 3.774825 2.485975 1.400776 31 C 8.831513 7.726766 6.621528 5.705480 4.230374 32 H 6.297340 7.325367 9.051910 9.463131 10.891677 33 H 5.004949 6.456879 8.791506 8.601571 9.775762 34 H 2.958424 3.054232 4.257374 4.664353 6.007916 35 H 4.882089 5.286718 6.702717 6.299750 7.006842 36 H 1.085501 2.132711 4.487612 3.914817 4.949137 37 H 4.931511 3.482869 1.080120 2.213076 2.945953 38 H 6.298300 4.843639 2.718550 2.735315 2.162841 39 H 8.231102 6.870126 5.065362 4.654246 3.406312 40 H 6.949347 6.155254 5.899426 4.635146 3.406688 41 H 4.468858 3.733028 4.043193 2.677205 2.147322 42 H 2.751393 4.143581 6.476989 6.201767 7.348558 43 H 3.087647 4.117413 6.093165 6.141797 7.421055 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915083 13.234440 13.614943 12.740934 11.365930 33 H 11.059534 12.181570 12.161583 11.015713 9.766466 34 H 6.925343 8.205115 8.662689 7.960885 6.634018 35 H 8.108982 8.964982 8.855055 7.867071 6.880717 36 H 6.273090 7.337212 7.316505 6.226999 4.935310 37 H 2.908852 4.244460 5.283925 5.315321 4.317316 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615664 9.730505 9.748888 8.657804 7.388462 43 H 8.523793 9.739674 9.983850 9.070080 7.753055 31 32 33 34 35 31 C 0.000000 32 H 15.027356 0.000000 33 H 13.451869 4.168926 0.000000 34 H 10.058794 5.528109 6.131066 0.000000 35 H 9.979586 7.856276 7.020249 4.186050 0.000000 36 H 8.635680 6.862988 4.858768 3.969442 5.130720 37 H 6.626181 9.746410 9.768501 4.951869 7.500181 38 H 4.586270 11.770393 11.275300 6.808676 8.466598 39 H 2.674212 14.048113 13.162808 8.982138 9.872376 40 H 2.674194 13.215021 11.195999 8.583360 8.043640 41 H 4.599858 10.737628 8.880397 6.245586 6.217099 42 H 11.057511 5.194268 2.568165 4.799991 6.248263 43 H 11.346334 4.809672 3.514607 4.755878 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626455 2.241011 0.000000 39 H 8.338365 4.694446 2.459317 0.000000 40 H 6.546162 6.338394 4.959185 4.301993 0.000000 41 H 4.127025 4.792719 4.296606 4.958213 2.482295 42 H 2.485795 7.482429 8.850048 10.701289 8.920705 43 H 3.242059 6.968858 8.560378 10.613070 9.504506 41 42 43 41 H 0.000000 42 H 6.565529 0.000000 43 H 7.117966 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277825 0.0637783 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4041422528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000116 0.000068 -0.000048 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2073 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000000159 -0.000001029 2 9 0.000000216 0.000001450 -0.000000071 3 9 0.000000276 0.000001309 0.000001057 4 8 0.000000043 0.000000762 -0.000000883 5 1 0.000000132 0.000001266 -0.000000836 6 7 0.000000341 0.000002591 0.000000181 7 7 0.000000289 0.000001826 -0.000000575 8 7 0.000000249 0.000001680 0.000000028 9 7 -0.000000136 -0.000000669 0.000000036 10 7 -0.000000551 -0.000003674 0.000000645 11 6 0.000000355 0.000002442 -0.000000391 12 6 0.000000367 0.000001966 0.000000289 13 6 0.000000188 0.000000923 -0.000000034 14 6 0.000000165 0.000000985 -0.000000200 15 6 -0.000000037 0.000000764 0.000000097 16 6 0.000000178 0.000001099 -0.000000125 17 6 0.000000236 0.000001220 0.000000201 18 6 0.000000276 0.000001153 0.000000936 19 6 0.000000379 0.000001323 0.000001069 20 6 0.000000135 0.000001045 0.000000762 21 6 0.000000040 0.000000221 0.000000151 22 6 -0.000000009 -0.000000243 -0.000000316 23 6 -0.000000164 -0.000000843 -0.000000977 24 6 -0.000000235 -0.000001005 -0.000000387 25 6 -0.000000273 -0.000001612 -0.000000230 26 6 -0.000000309 -0.000002052 -0.000000684 27 6 -0.000000475 -0.000002588 -0.000000364 28 6 -0.000000385 -0.000002706 0.000000200 29 6 -0.000000263 -0.000002232 0.000000569 30 6 -0.000000242 -0.000001851 0.000000407 31 6 -0.000000448 -0.000003232 0.000000529 32 1 0.000000360 0.000002828 -0.000000695 33 1 0.000000325 0.000001842 0.000000819 34 1 0.000000119 0.000001022 -0.000000579 35 1 0.000000211 0.000001131 0.000001069 36 1 0.000000045 0.000000083 0.000000437 37 1 -0.000000264 -0.000001035 -0.000001370 38 1 -0.000000347 -0.000001897 -0.000001055 39 1 -0.000000495 -0.000002868 -0.000000666 40 1 -0.000000292 -0.000002406 0.000001103 41 1 -0.000000155 -0.000001435 0.000000705 42 1 0.000000177 0.000000831 0.000000464 43 1 0.000000068 0.000000746 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 139 DE= 5.91D-11 DEPred=-6.07D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00015 0.00144 0.00198 0.00302 0.00544 Eigenvalues --- 0.01025 0.01188 0.01373 0.01642 0.01669 Eigenvalues --- 0.01780 0.01830 0.01954 0.01976 0.02020 Eigenvalues --- 0.02090 0.02134 0.02145 0.02173 0.02192 Eigenvalues --- 0.02198 0.02206 0.02219 0.02263 0.02333 Eigenvalues --- 0.02445 0.02509 0.02668 0.02744 0.02773 Eigenvalues --- 0.03200 0.03612 0.03938 0.05173 0.05588 Eigenvalues --- 0.05826 0.05862 0.06523 0.06692 0.07054 Eigenvalues --- 0.07398 0.08293 0.08998 0.09850 0.12033 Eigenvalues --- 0.12932 0.13604 0.14901 0.15149 0.15675 Eigenvalues --- 0.15803 0.15884 0.16004 0.16006 0.16085 Eigenvalues --- 0.16445 0.17080 0.17901 0.19233 0.20444 Eigenvalues --- 0.21316 0.22191 0.22511 0.22964 0.23311 Eigenvalues --- 0.23964 0.24384 0.24668 0.24770 0.25067 Eigenvalues --- 0.25354 0.25960 0.27133 0.27509 0.28565 Eigenvalues --- 0.29439 0.29966 0.30715 0.31335 0.32414 Eigenvalues --- 0.33056 0.33484 0.34085 0.34242 0.34886 Eigenvalues --- 0.35085 0.35144 0.35315 0.35394 0.35444 Eigenvalues --- 0.35527 0.35602 0.35774 0.35929 0.36138 Eigenvalues --- 0.36361 0.36478 0.36978 0.40355 0.41152 Eigenvalues --- 0.42381 0.42624 0.44041 0.45899 0.46085 Eigenvalues --- 0.46429 0.47435 0.47981 0.49133 0.49485 Eigenvalues --- 0.50023 0.52001 0.52215 0.52435 0.52998 Eigenvalues --- 0.54146 0.55109 0.56579 0.60026 0.61475 Eigenvalues --- 0.64267 0.67846 1.29682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.58418162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67650 0.32350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 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0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.440282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646912 5.300942 7.296877 2 9 0 -1.111840 7.920885 3.842855 3 9 0 3.888540 9.620322 3.883638 4 8 0 3.115290 5.624539 4.903755 5 1 0 3.257229 5.387639 3.965620 6 7 0 5.256053 7.457440 0.950131 7 7 0 4.349321 6.053442 2.457862 8 7 0 4.951169 7.088691 3.082010 9 7 0 2.054263 7.542677 8.479329 10 7 0 -0.390996 9.413497 15.446517 11 6 0 4.555408 6.320517 1.180829 12 6 0 5.483290 7.914958 2.169713 13 6 0 4.939541 7.173736 4.534418 14 6 0 3.539835 6.927042 5.063274 15 6 0 2.419475 8.005373 4.927424 16 6 0 1.063618 7.509129 4.595350 17 6 0 0.117125 8.359822 4.155066 18 6 0 0.345509 9.791162 4.256622 19 6 0 1.633113 10.179868 4.202749 20 6 0 2.658689 9.344424 4.365310 21 6 0 3.075532 7.577842 6.296611 22 6 0 2.296272 6.917813 7.364831 23 6 0 1.009127 5.522557 8.872329 24 6 0 1.323795 6.765005 9.351216 25 6 0 0.953311 7.318348 10.667593 26 6 0 0.295875 6.536058 11.626647 27 6 0 -0.053092 7.070035 12.856714 28 6 0 0.257737 8.404734 13.144192 29 6 0 0.917530 9.195931 12.197659 30 6 0 1.260828 8.651227 10.969322 31 6 0 -0.101644 8.963459 14.419492 32 1 0 4.187279 5.673318 0.398028 33 1 0 6.011106 8.818757 2.437590 34 1 0 0.834582 6.458323 4.722729 35 1 0 -0.486001 10.427082 4.555316 36 1 0 3.702730 8.371895 6.689568 37 1 0 0.445180 4.733815 9.348259 38 1 0 0.056570 5.499009 11.418422 39 1 0 -0.561385 6.461172 13.595716 40 1 0 1.155965 10.228427 12.427109 41 1 0 1.771286 9.254563 10.228302 42 1 0 5.326020 8.148700 4.820264 43 1 0 5.584854 6.391831 4.943741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944085 5.281435 0.000000 4 O 2.826284 4.926189 4.195812 0.000000 5 H 3.701069 5.051849 4.280290 0.977940 0.000000 6 N 7.612986 7.009472 3.892764 4.855259 4.168039 7 N 5.593330 5.935473 3.868823 2.772938 1.977193 8 N 5.646172 6.166969 2.860234 2.972028 2.558080 9 N 2.567003 5.627090 5.366709 4.194015 5.144404 10 N 9.353225 11.721454 12.331155 11.738828 12.701499 11 C 6.848717 6.462605 4.317245 4.051976 3.211011 12 C 6.916552 6.804057 2.896383 4.281172 3.816801 13 C 4.688277 6.136424 2.741150 2.421634 2.518699 14 C 3.349080 4.910725 2.960895 1.379202 1.911667 15 C 3.677650 3.695080 2.419856 2.480542 2.911946 16 C 3.537594 2.338463 3.597757 2.802883 3.115961 17 C 4.644133 1.341826 3.985738 4.126899 4.327819 18 C 5.576637 2.406866 3.566703 5.044920 5.287137 19 C 5.777347 3.573136 2.345607 4.841413 5.065516 20 C 5.095834 4.064026 1.349319 3.786285 4.021710 21 C 2.868059 4.865458 3.264222 2.399379 3.203673 22 C 1.743720 5.002569 4.685891 2.898317 3.849611 23 C 1.714040 5.962054 7.068928 4.493985 5.398885 24 C 2.543264 6.132733 6.680207 4.928491 5.885571 25 C 3.989077 7.155763 7.741880 6.384745 7.345211 26 C 4.700822 8.030369 9.076019 7.346921 8.293360 27 C 6.077129 9.115621 10.127020 8.682031 9.635364 28 C 6.764202 9.414070 10.020890 9.154228 10.116620 29 C 6.302429 8.691768 8.839115 8.413443 9.367163 30 C 4.986013 7.546488 7.619117 7.027872 7.980506 31 C 8.197752 10.675800 11.285268 10.585193 11.547812 32 H 7.361130 6.708133 5.274235 4.631750 3.697880 33 H 7.418483 7.315552 2.690511 4.966966 4.657390 34 H 2.936946 2.588788 4.475374 2.435076 2.754777 35 H 6.192156 2.679608 4.498735 6.012913 6.305196 36 H 3.745125 5.611352 3.076742 3.328991 4.064991 37 H 2.444169 6.549137 8.099183 5.260845 6.108020 38 H 4.422167 8.038649 9.404371 7.198084 8.111775 39 H 6.774813 9.876845 11.140311 9.474602 10.415039 40 H 7.130247 9.173718 8.990421 9.035242 9.972228 41 H 4.923397 7.131973 6.698605 6.582873 7.508816 42 H 5.270595 6.515617 2.260373 3.356440 3.554401 43 H 4.715365 6.956699 3.797954 2.586326 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613863 6.142412 0.000000 10 N 15.679940 14.229046 13.668375 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811371 15.412440 12 C 1.322247 2.198672 1.340953 7.190833 14.595424 13 C 3.609401 2.432181 1.454942 4.901354 12.349294 14 C 4.488282 2.864720 2.437909 3.775627 11.377417 15 C 4.915818 3.692300 3.264251 3.600486 10.978746 16 C 5.555790 4.181355 4.192853 4.008466 11.112621 17 C 6.123274 5.109929 5.112260 4.808272 11.351884 18 C 6.363378 5.765120 5.467647 5.080037 11.220464 19 C 5.578246 5.239257 4.671287 5.041952 11.450181 20 C 4.687265 4.162591 3.462752 4.531752 11.493411 21 C 5.775293 4.322306 3.753790 2.410081 9.955262 22 C 7.085187 5.388924 5.041848 1.300435 8.874880 23 C 9.194638 7.251491 7.177762 2.308169 7.766577 24 C 9.301631 7.561644 7.250210 1.377876 6.863506 25 C 10.628358 8.973994 8.577685 2.459861 5.388407 26 C 11.808484 10.036432 9.746178 3.743103 4.831445 27 C 13.042386 11.338026 10.981248 4.881172 3.508999 28 C 13.212707 11.681921 11.180687 5.072631 2.595989 29 C 12.179984 10.794261 10.188511 4.225090 3.509224 30 C 10.852241 9.419780 8.847024 2.838748 4.832685 31 C 14.573836 13.090451 12.553253 6.477044 1.158032 32 H 2.151788 2.100872 3.128988 8.564560 16.168072 33 H 2.153095 3.226284 2.128820 7.334003 14.511128 34 H 5.897468 4.200827 4.476115 4.095789 11.190832 35 H 7.401845 6.848970 6.548152 5.492778 10.938676 36 H 6.015827 4.868331 4.027367 2.570659 9.722535 37 H 10.054411 8.028780 8.069402 3.351700 7.732230 38 H 11.851380 9.951219 9.796936 4.099467 5.634632 39 H 13.955141 12.179207 11.887811 5.847109 3.488656 40 H 12.498404 11.270045 10.563730 4.858514 3.489129 41 H 10.072621 8.790517 8.116165 2.463642 5.650707 42 H 3.932005 3.305298 2.070183 4.945747 12.132652 43 H 4.146390 2.796541 2.086435 5.127368 12.455904 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058651 3.622941 1.516484 0.000000 15 C 4.630111 4.123119 2.682687 1.560916 0.000000 16 C 5.026366 5.057857 3.890884 2.586393 1.481513 17 C 5.718672 5.738925 4.980603 3.820031 2.454177 18 C 6.263317 5.854241 5.294641 4.365500 2.817863 19 C 5.706698 4.907843 4.480993 3.867424 2.423210 20 C 4.783564 3.852583 3.153216 2.665953 1.471819 21 C 5.471940 4.789805 2.596759 1.469774 1.577297 22 C 6.610774 6.175811 3.881186 2.616046 2.671875 23 C 8.507175 8.406354 6.082106 4.783927 4.869880 24 C 8.797506 8.378411 6.036739 4.829444 4.723236 25 C 10.196542 9.648349 7.316200 6.184789 5.964158 26 C 11.282961 10.874017 8.501176 7.331712 7.179704 27 C 12.574830 12.065547 9.705553 8.582964 8.358354 28 C 12.881614 12.164928 9.877391 8.846296 8.505755 29 C 11.952937 11.092645 8.887694 7.932451 7.518615 30 C 10.587780 9.787973 7.558036 6.561104 6.185800 31 C 14.280598 13.503627 11.239722 10.244324 9.867792 32 H 1.080353 3.137429 4.463952 4.873964 5.392498 33 H 3.152730 1.080371 2.872462 4.071853 4.445299 34 H 5.138929 5.500015 4.171087 2.766597 2.224219 35 H 7.325766 6.901761 6.326231 5.358699 3.800648 36 H 5.939817 4.879373 2.758616 2.181506 2.210483 37 H 9.280006 9.329188 7.023215 5.722606 5.843347 38 H 11.212615 10.992031 8.604513 7.386496 7.348350 39 H 13.428730 13.007888 10.624268 9.478376 9.295664 40 H 12.381712 11.370667 9.270446 8.414751 7.923617 41 H 9.910435 8.972980 6.840175 5.934865 5.484517 42 H 4.145067 2.665481 1.087028 2.177604 2.912049 43 H 3.901839 3.166301 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758860 2.369190 1.346076 0.000000 20 C 2.442432 2.733713 2.358429 1.332741 0.000000 21 C 2.635680 3.734953 4.063664 3.638044 2.650375 22 C 3.088546 4.138920 4.660748 4.591246 3.875166 23 C 4.716141 5.576586 6.321877 6.624567 6.135221 24 C 4.820754 5.567716 6.005793 6.185764 5.770147 25 C 6.076241 6.648073 6.898173 7.102439 6.836086 26 C 7.139708 7.693022 8.057012 8.377340 8.136143 27 C 8.348053 8.798363 9.029120 9.349089 9.199486 28 C 8.633322 8.990337 8.995487 9.219119 9.149664 29 C 7.788565 8.125455 7.983832 8.086950 8.024922 30 C 6.478488 6.915711 6.870052 6.947075 6.785832 31 C 9.999334 10.284487 10.206320 10.434121 10.433176 32 H 5.544814 6.156199 6.826755 6.427181 5.617199 33 H 5.554160 6.156246 6.029382 4.912762 3.902709 34 H 1.082994 2.110138 3.400627 3.841605 3.432883 35 H 3.304145 2.190325 1.088586 2.162421 3.331264 36 H 3.477790 4.390946 4.382292 3.706258 2.727272 37 H 5.538499 6.342302 7.177148 7.585971 7.140526 38 H 7.183944 7.806680 8.354487 8.744248 8.444207 39 H 9.205729 9.653555 9.956404 10.337909 10.192272 40 H 8.290932 8.543861 8.222220 8.238332 8.248166 41 H 5.939485 6.357751 6.162932 6.097750 5.930449 42 H 4.315983 5.255439 5.274549 4.259639 2.958276 43 H 4.670257 5.864388 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517878 4.955793 3.765195 2.422334 30 C 5.126358 4.131492 3.774826 2.485974 1.400776 31 C 8.831511 7.726766 6.621529 5.705480 4.230375 32 H 6.297338 7.325368 9.051914 9.463133 10.891677 33 H 5.004948 6.456879 8.791507 8.601570 9.775760 34 H 2.958426 3.054238 4.257383 4.664362 6.007924 35 H 4.882089 5.286718 6.702714 6.299748 7.006838 36 H 1.085501 2.132711 4.487613 3.914817 4.949136 37 H 4.931511 3.482869 1.080120 2.213076 2.945955 38 H 6.298305 4.843643 2.718550 2.735316 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899427 4.635146 3.406689 41 H 4.468853 3.733025 4.043194 2.677205 2.147321 42 H 2.751395 4.143583 6.476992 6.201769 7.348560 43 H 3.087649 4.117415 6.093170 6.141800 7.421058 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915084 13.234440 13.614941 12.740932 11.365928 33 H 11.059537 12.181572 12.161579 11.015704 9.766457 34 H 6.925340 8.205113 8.662696 7.960902 6.634037 35 H 8.108953 8.964954 8.855045 7.867086 6.880738 36 H 6.273094 7.337215 7.316503 6.226992 4.935302 37 H 2.908853 4.244462 5.283928 5.315325 4.317319 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084066 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615674 9.730514 9.748888 8.657796 7.388453 43 H 8.523810 9.739689 9.983854 9.070072 7.753045 31 32 33 34 35 31 C 0.000000 32 H 15.027353 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058800 5.528096 6.131061 0.000000 35 H 9.979574 7.856262 7.020247 4.186050 0.000000 36 H 8.635678 6.862986 4.858766 3.969444 5.130720 37 H 6.626184 9.746414 9.768502 4.951877 7.500179 38 H 4.586270 11.770396 11.275309 6.808664 8.466553 39 H 2.674212 14.048113 13.162813 8.982129 9.872334 40 H 2.674194 13.215017 11.195984 8.583382 8.043671 41 H 4.599857 10.737626 8.880383 6.245615 6.217146 42 H 11.057511 5.194268 2.568162 4.799990 6.248264 43 H 11.346338 4.809676 3.514606 4.755875 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626464 2.241008 0.000000 39 H 8.338370 4.694447 2.459316 0.000000 40 H 6.546151 6.338399 4.959185 4.301993 0.000000 41 H 4.127010 4.792723 4.296606 4.958212 2.482294 42 H 2.485797 7.482431 8.850066 10.701302 8.920690 43 H 3.242061 6.968862 8.560406 10.613093 9.504490 41 42 43 41 H 0.000000 42 H 6.565512 0.000000 43 H 7.117944 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277825 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4040232493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000031 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000128 -0.000000104 -0.000001222 2 9 0.000000495 0.000001641 -0.000000159 3 9 0.000000381 0.000001285 0.000000957 4 8 0.000000134 0.000000901 -0.000000245 5 1 0.000000114 0.000001292 -0.000001321 6 7 0.000000278 0.000002358 0.000000818 7 7 0.000000123 0.000001755 -0.000000553 8 7 0.000000031 0.000001636 0.000000483 9 7 -0.000000082 -0.000000738 -0.000000263 10 7 -0.000000469 -0.000003859 0.000000574 11 6 0.000000306 0.000002553 -0.000000613 12 6 0.000000551 0.000002224 -0.000000142 13 6 0.000000290 0.000000925 0.000000009 14 6 -0.000000105 0.000000952 -0.000000320 15 6 0.000000302 0.000000975 -0.000000243 16 6 0.000000416 0.000000910 0.000000097 17 6 -0.000000548 0.000001217 0.000000440 18 6 0.000000378 0.000001088 0.000000624 19 6 0.000000494 0.000001319 0.000001079 20 6 -0.000000032 0.000000962 0.000001003 21 6 0.000000120 0.000000079 0.000000036 22 6 -0.000000023 -0.000000100 -0.000000098 23 6 -0.000000319 -0.000000918 -0.000001061 24 6 -0.000000118 -0.000000971 -0.000000512 25 6 -0.000000373 -0.000001785 -0.000000217 26 6 -0.000000423 -0.000001988 -0.000000314 27 6 -0.000000283 -0.000002627 -0.000000662 28 6 -0.000000486 -0.000002576 0.000000574 29 6 -0.000000369 -0.000002545 0.000000436 30 6 -0.000000182 -0.000001319 0.000000582 31 6 -0.000000431 -0.000003071 0.000000290 32 1 0.000000446 0.000002716 -0.000000727 33 1 0.000000358 0.000001977 0.000000794 34 1 0.000000077 0.000000980 -0.000000542 35 1 0.000000125 0.000001145 0.000001122 36 1 -0.000000024 -0.000000003 0.000000438 37 1 -0.000000286 -0.000001026 -0.000001302 38 1 -0.000000312 -0.000002000 -0.000001111 39 1 -0.000000451 -0.000002892 -0.000000633 40 1 -0.000000299 -0.000002356 0.000001105 41 1 -0.000000202 -0.000001500 0.000000679 42 1 0.000000145 0.000000793 0.000000478 43 1 0.000000126 0.000000694 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 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 0.000000503 RMS 0.000000122 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 131 140 DE= -2.27D-11 DEPred=-4.44D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00102 0.00177 0.00348 0.00486 Eigenvalues --- 0.00825 0.01214 0.01483 0.01512 0.01668 Eigenvalues --- 0.01713 0.01833 0.01899 0.01978 0.02015 Eigenvalues --- 0.02064 0.02095 0.02130 0.02151 0.02171 Eigenvalues --- 0.02187 0.02204 0.02206 0.02254 0.02320 Eigenvalues --- 0.02442 0.02514 0.02629 0.02689 0.02754 Eigenvalues --- 0.02881 0.03639 0.03751 0.05194 0.05505 Eigenvalues --- 0.05749 0.05847 0.06420 0.06632 0.07051 Eigenvalues --- 0.07413 0.08298 0.08919 0.09930 0.11793 Eigenvalues --- 0.12850 0.13060 0.14664 0.15144 0.15649 Eigenvalues --- 0.15829 0.15886 0.16003 0.16031 0.16086 Eigenvalues --- 0.16529 0.17172 0.17748 0.19429 0.20434 Eigenvalues --- 0.21334 0.22189 0.22559 0.22949 0.23246 Eigenvalues --- 0.23975 0.24107 0.24465 0.24783 0.25024 Eigenvalues --- 0.25253 0.25995 0.26275 0.27376 0.28167 Eigenvalues --- 0.29362 0.29595 0.30146 0.30748 0.32402 Eigenvalues --- 0.32808 0.33409 0.33824 0.34320 0.34800 Eigenvalues --- 0.34996 0.35160 0.35316 0.35349 0.35416 Eigenvalues --- 0.35450 0.35591 0.35753 0.35768 0.35973 Eigenvalues --- 0.36202 0.36562 0.36908 0.40371 0.40686 Eigenvalues --- 0.41667 0.42607 0.44006 0.45828 0.45942 Eigenvalues --- 0.46895 0.47252 0.47759 0.49081 0.49468 Eigenvalues --- 0.49947 0.51888 0.52323 0.52696 0.53179 Eigenvalues --- 0.55069 0.55342 0.56661 0.60247 0.61194 Eigenvalues --- 0.63904 0.67298 1.29788 Eigenvalue 1 is 7.17D-06 Eigenvector: D88 D87 D86 D85 D79 1 0.42748 0.39864 0.37767 0.34882 -0.15814 D77 D75 D80 D78 D54 1 -0.15606 -0.14717 -0.14222 -0.14014 0.13165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.16739936D-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: 0.52158 0.47842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 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0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.516114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646949 5.300931 7.296888 2 9 0 -1.111826 7.920929 3.842869 3 9 0 3.888581 9.620321 3.883674 4 8 0 3.115278 5.624540 4.903752 5 1 0 3.257208 5.387645 3.965613 6 7 0 5.256012 7.457432 0.950123 7 7 0 4.349306 6.053427 2.457861 8 7 0 4.951154 7.088681 3.082004 9 7 0 2.054265 7.542680 8.479327 10 7 0 -0.391030 9.413484 15.446511 11 6 0 4.555377 6.320503 1.180826 12 6 0 5.483260 7.914952 2.169700 13 6 0 4.939545 7.173714 4.534411 14 6 0 3.539839 6.927036 5.063276 15 6 0 2.419489 8.005383 4.927435 16 6 0 1.063626 7.509153 4.595371 17 6 0 0.117143 8.359853 4.155078 18 6 0 0.345545 9.791189 4.256617 19 6 0 1.633153 10.179888 4.202745 20 6 0 2.658717 9.344431 4.365324 21 6 0 3.075551 7.577837 6.296616 22 6 0 2.296288 6.917811 7.364835 23 6 0 1.009150 5.522550 8.872334 24 6 0 1.323802 6.765005 9.351215 25 6 0 0.953307 7.318348 10.667590 26 6 0 0.295918 6.536039 11.626661 27 6 0 -0.053056 7.070014 12.856726 28 6 0 0.257714 8.404731 13.144185 29 6 0 0.917458 9.195947 12.197634 30 6 0 1.260767 8.651246 10.969300 31 6 0 -0.101674 8.963453 14.419484 32 1 0 4.187248 5.673300 0.398028 33 1 0 6.011072 8.818756 2.437570 34 1 0 0.834576 6.458352 4.722766 35 1 0 -0.485960 10.427122 4.555297 36 1 0 3.702759 8.371881 6.689573 37 1 0 0.445207 4.733807 9.348267 38 1 0 0.056662 5.498975 11.418453 39 1 0 -0.561310 6.461135 13.595743 40 1 0 1.155850 10.228457 12.427070 41 1 0 1.771189 9.254595 10.228266 42 1 0 5.326042 8.148669 4.820263 43 1 0 5.584848 6.391794 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138626 0.000000 3 F 5.944079 5.281445 0.000000 4 O 2.826272 4.926184 4.195810 0.000000 5 H 3.701060 5.051837 4.280290 0.977941 0.000000 6 N 7.612967 7.009434 3.892773 4.855247 4.168023 7 N 5.593315 5.935467 3.868842 2.772933 1.977185 8 N 5.646155 6.166950 2.860234 2.972022 2.558073 9 N 2.567004 5.627073 5.366687 4.194013 5.144401 10 N 9.353224 11.721424 12.331141 11.738826 12.701497 11 C 6.848701 6.462587 4.317267 4.051966 3.210998 12 C 6.916534 6.804020 2.896376 4.281164 3.816790 13 C 4.688261 6.136420 2.741143 2.421633 2.518696 14 C 3.349070 4.910723 2.960889 1.379201 1.911667 15 C 3.677660 3.695078 2.419854 2.480543 2.911945 16 C 3.537612 2.338463 3.597765 2.802881 3.115958 17 C 4.644166 1.341825 3.985747 4.126895 4.327809 18 C 5.576676 2.406863 3.566705 5.044916 5.287123 19 C 5.777381 3.573139 2.345608 4.841415 5.065509 20 C 5.095845 4.064027 1.349321 3.786283 4.021706 21 C 2.868057 4.865461 3.264207 2.399378 3.203672 22 C 1.743720 5.002573 4.685877 2.898314 3.849609 23 C 1.714040 5.962070 7.068916 4.493976 5.398877 24 C 2.543265 6.132726 6.680189 4.928486 5.885566 25 C 3.989078 7.155746 7.741862 6.384742 7.345207 26 C 4.700820 8.030386 9.076005 7.346913 8.293353 27 C 6.077127 9.115629 10.127005 8.682024 9.635357 28 C 6.764202 9.414042 10.020874 9.154226 10.116617 29 C 6.302429 8.691707 8.839094 8.413446 9.367164 30 C 4.986016 7.546428 7.619095 7.027875 7.980507 31 C 8.197751 10.675770 11.285251 10.585191 11.547810 32 H 7.361117 6.708125 5.274267 4.631743 3.697869 33 H 7.418466 7.315506 2.690481 4.966960 4.657381 34 H 2.936950 2.588789 4.475384 2.435077 2.754786 35 H 6.192209 2.679601 4.498735 6.012914 6.305185 36 H 3.745120 5.611356 3.076719 3.328990 4.064989 37 H 2.444171 6.549161 8.099174 5.260836 6.108013 38 H 4.422163 8.038700 9.404359 7.198070 8.111763 39 H 6.774810 9.876873 11.140299 9.474592 10.415031 40 H 7.130249 9.173633 8.990398 9.035249 9.972232 41 H 4.923400 7.131882 6.698578 6.582881 7.508820 42 H 5.270580 6.515621 2.260366 3.356438 3.554399 43 H 4.715341 6.956693 3.797947 2.586321 2.717152 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182137 6.613860 6.142409 0.000000 10 N 15.679939 14.229048 13.668382 7.617153 0.000000 11 C 1.355256 1.320838 2.088351 7.811363 15.412438 12 C 1.322246 2.198673 1.340954 7.190826 14.595430 13 C 3.609400 2.432177 1.454941 4.901361 12.349313 14 C 4.488274 2.864720 2.437905 3.775626 11.377421 15 C 4.915804 3.692306 3.264244 3.600474 10.978739 16 C 5.555773 4.181361 4.192845 4.008441 11.112593 17 C 6.123241 5.109927 5.112243 4.808257 11.351864 18 C 6.363333 5.765110 5.467623 5.080039 11.220470 19 C 5.578210 5.239255 4.671269 5.041959 11.450194 20 C 4.687250 4.162597 3.462743 4.531742 11.493407 21 C 5.775283 4.322305 3.753784 2.410081 9.955268 22 C 7.085174 5.388919 5.041841 1.300434 8.874882 23 C 9.194620 7.251478 7.177749 2.308169 7.766574 24 C 9.301617 7.561637 7.250204 1.377877 6.863507 25 C 10.628348 8.973990 8.577683 2.459863 5.388406 26 C 11.808470 10.036422 9.746169 3.743103 4.831442 27 C 13.042374 11.338018 10.981242 4.881172 3.508997 28 C 13.212702 11.681921 11.180691 5.072635 2.595988 29 C 12.179983 10.794267 10.188522 4.225095 3.509226 30 C 10.852239 9.419784 8.847034 2.838754 4.832686 31 C 14.573832 13.090451 12.553259 6.477047 1.158032 32 H 2.151788 2.100873 3.128990 8.564554 16.168068 33 H 2.153095 3.226286 2.128821 7.333997 14.511139 34 H 5.897465 4.200844 4.476118 4.095749 11.190782 35 H 7.401796 6.848959 6.548129 5.492791 10.938693 36 H 6.015821 4.868331 4.027363 2.570667 9.722551 37 H 10.054392 8.028766 8.069389 3.351700 7.732221 38 H 11.851359 9.951202 9.796918 4.099464 5.634630 39 H 13.955126 12.179195 11.887800 5.847109 3.488653 40 H 12.498409 11.270056 10.563749 4.858520 3.489132 41 H 10.072623 8.790527 8.116183 2.463650 5.650710 42 H 3.932010 3.305299 2.070185 4.945756 12.132675 43 H 4.146387 2.796524 2.086433 5.127386 12.455937 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481678 2.537107 0.000000 14 C 4.058648 3.622933 1.516485 0.000000 15 C 4.630110 4.123102 2.682689 1.560919 0.000000 16 C 5.026364 5.057837 3.890885 2.586392 1.481511 17 C 5.718658 5.738892 4.980600 3.820031 2.454177 18 C 6.263293 5.854196 5.294637 4.365500 2.817863 19 C 5.706684 4.907804 4.480995 3.867430 2.423216 20 C 4.783565 3.852561 3.153217 2.665954 1.471818 21 C 5.471936 4.789796 2.596759 1.469773 1.577297 22 C 6.610767 6.175800 3.881185 2.616042 2.671874 23 C 8.507159 8.406340 6.082099 4.783920 4.869881 24 C 8.797495 8.378402 6.036741 4.829440 4.723229 25 C 10.196533 9.648344 7.316208 6.184788 5.964149 26 C 11.282948 10.874007 8.501172 7.331707 7.179704 27 C 12.574819 12.065540 9.705553 8.582960 8.358352 28 C 12.881610 12.164930 9.877406 8.846299 8.505746 29 C 11.952936 11.092653 8.887722 7.932458 7.518599 30 C 10.587778 9.787979 7.558063 6.561111 6.185782 31 C 14.280594 13.503631 11.239739 10.244327 9.867783 32 H 1.080353 3.137430 4.463950 4.873964 5.392505 33 H 3.152732 1.080371 2.872468 4.071846 4.445275 34 H 5.138940 5.500009 4.171090 2.766598 2.224217 35 H 7.325739 6.901715 6.326232 5.358703 3.800651 36 H 5.939815 4.879367 2.758617 2.181504 2.210482 37 H 9.279989 9.329174 7.023207 5.722600 5.843351 38 H 11.212598 10.992012 8.604495 7.386484 7.348356 39 H 13.428717 13.007877 10.624261 9.478369 9.295667 40 H 12.381716 11.370682 9.270484 8.414763 7.923595 41 H 9.910437 8.972992 6.840214 5.934877 5.484490 42 H 4.145072 2.665488 1.087028 2.177605 2.912056 43 H 3.901827 3.166308 1.093320 2.117272 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416213 1.452997 0.000000 19 C 2.758866 2.369195 1.346077 0.000000 20 C 2.442434 2.733714 2.358427 1.332742 0.000000 21 C 2.635677 3.734958 4.063676 3.638059 2.650376 22 C 3.088539 4.138925 4.660765 4.591264 3.875165 23 C 4.716139 5.576600 6.321906 6.624593 6.135225 24 C 4.820736 5.567711 6.005807 6.185779 5.770142 25 C 6.076217 6.648060 6.898181 7.102451 6.836080 26 C 7.139703 7.693037 8.057048 8.377372 8.136148 27 C 8.348042 8.798371 9.029151 9.349118 9.199489 28 C 8.633294 8.990317 8.995490 9.219130 9.149658 29 C 7.788519 8.125408 7.983806 8.086940 8.024905 30 C 6.478441 6.915663 6.870023 6.947063 6.785813 31 C 9.999305 10.284466 10.206323 10.434131 10.433169 32 H 5.544822 6.156195 6.826741 6.427177 5.617210 33 H 5.554132 6.156202 6.029324 4.912708 3.902673 34 H 1.082994 2.110139 3.400625 3.841611 3.432886 35 H 3.304144 2.190321 1.088587 2.162420 3.331262 36 H 3.477787 4.390951 4.382305 3.706274 2.727271 37 H 5.538502 6.342322 7.177183 7.586001 7.140532 38 H 7.183956 7.806721 8.354547 8.744295 8.444219 39 H 9.205729 9.653578 9.956451 10.337949 10.192281 40 H 8.290875 8.543795 8.222171 8.238306 8.248142 41 H 5.939420 6.357675 6.162872 6.097714 5.930418 42 H 4.315988 5.255445 5.274554 4.259649 2.958283 43 H 4.670256 5.864385 6.283176 5.524002 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865868 3.587787 2.539873 1.475228 0.000000 26 C 6.100909 4.723388 3.020295 2.507315 1.401423 27 C 7.285679 5.975237 4.404351 3.778542 2.422139 28 C 7.450715 6.306155 5.207719 4.267536 2.792418 29 C 6.488271 5.517881 4.955792 3.765196 2.422333 30 C 5.126366 4.131497 3.774826 2.485976 1.400777 31 C 8.831516 7.726768 6.621527 5.705481 4.230374 32 H 6.297338 7.325362 9.051899 9.463122 10.891669 33 H 5.004937 6.456869 8.791495 8.601562 9.775758 34 H 2.958415 3.054216 4.257360 4.664324 6.007880 35 H 4.882108 5.286745 6.702760 6.299775 7.006860 36 H 1.085501 2.132712 4.487612 3.914821 4.949145 37 H 4.931510 3.482869 1.080120 2.213075 2.945951 38 H 6.298299 4.843638 2.718549 2.735314 2.162842 39 H 8.231102 6.870126 5.065361 4.654246 3.406312 40 H 6.949353 6.155257 5.899426 4.635148 3.406688 41 H 4.468864 3.733031 4.043194 2.677207 2.147322 42 H 2.751396 4.143582 6.476985 6.201772 7.348570 43 H 3.087653 4.117418 6.093162 6.141810 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416021 2.790843 2.407698 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915073 13.234430 13.614935 12.740928 11.365924 33 H 11.059529 12.181567 12.161584 11.015717 9.766467 34 H 6.925313 8.205080 8.662647 7.960838 6.633974 35 H 8.109011 8.965005 8.855061 7.867063 6.880714 36 H 6.273095 7.337219 7.316517 6.227015 4.935325 37 H 2.908849 4.244457 5.283921 5.315318 4.317315 38 H 1.084479 2.132799 3.385556 3.875009 3.404176 39 H 2.148891 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084227 2.150278 41 H 3.394478 3.874154 3.393443 2.147256 1.083371 42 H 8.615671 9.730516 9.748907 8.657829 7.388484 43 H 8.523808 9.739694 9.983883 9.070121 7.753092 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451872 4.168927 0.000000 34 H 10.058749 5.528116 6.131047 0.000000 35 H 9.979589 7.856244 7.020188 4.186047 0.000000 36 H 8.635693 6.862988 4.858758 3.969433 5.130742 37 H 6.626177 9.746399 9.768490 4.951861 7.500231 38 H 4.586270 11.770381 11.275291 6.808654 8.466639 39 H 2.674212 14.048101 13.162804 8.982106 9.872405 40 H 2.674194 13.215016 11.196006 8.583309 8.043620 41 H 4.599858 10.737624 8.880400 6.245538 6.217083 42 H 11.057532 5.194272 2.568172 4.799995 6.248274 43 H 11.346369 4.809659 3.514625 4.755874 7.299963 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626456 2.241008 0.000000 39 H 8.338370 4.694442 2.459316 0.000000 40 H 6.546181 6.338392 4.959185 4.301993 0.000000 41 H 4.127044 4.792718 4.296607 4.958213 2.482295 42 H 2.485798 7.482423 8.850048 10.701296 8.920736 43 H 3.242069 6.968851 8.560382 10.613086 9.504554 41 42 43 41 H 0.000000 42 H 6.565557 0.000000 43 H 7.118010 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637784 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050052480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000019 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 -0.000000212 -0.000001016 2 9 -0.000000360 0.000001176 -0.000000019 3 9 -0.000000166 0.000001234 0.000001162 4 8 0.000000047 0.000000572 -0.000001438 5 1 0.000000141 0.000001188 -0.000000304 6 7 0.000000453 0.000002766 -0.000000496 7 7 0.000000343 0.000001811 -0.000000551 8 7 0.000000432 0.000001598 -0.000000603 9 7 -0.000000227 -0.000000493 0.000000861 10 7 -0.000000668 -0.000003461 0.000000818 11 6 0.000000650 0.000002685 -0.000000239 12 6 0.000000236 0.000001664 0.000000661 13 6 -0.000000166 0.000001004 0.000000202 14 6 0.000000123 0.000001103 -0.000000009 15 6 -0.000000247 0.000000928 0.000000378 16 6 0.000000027 0.000001127 -0.000000327 17 6 0.000001217 0.000000900 0.000000050 18 6 0.000000256 0.000001888 0.000000981 19 6 0.000000529 0.000000739 0.000001482 20 6 0.000000420 0.000001265 0.000000251 21 6 0.000000264 0.000000382 0.000000288 22 6 -0.000000143 -0.000000619 -0.000000663 23 6 -0.000000009 -0.000000679 -0.000000644 24 6 -0.000000322 -0.000000913 -0.000000340 25 6 -0.000000170 -0.000001362 -0.000000362 26 6 -0.000000056 -0.000002185 -0.000001199 27 6 -0.000000726 -0.000002366 0.000000028 28 6 -0.000000291 -0.000002826 -0.000000055 29 6 -0.000000215 -0.000001918 0.000000813 30 6 -0.000000400 -0.000002682 0.000000107 31 6 -0.000000327 -0.000003495 0.000000494 32 1 0.000000252 0.000002939 -0.000000610 33 1 0.000000297 0.000001618 0.000000818 34 1 0.000000157 0.000001061 -0.000000656 35 1 0.000000161 0.000001146 0.000001043 36 1 0.000000115 0.000000149 0.000000447 37 1 -0.000000283 -0.000001112 -0.000001518 38 1 -0.000000327 -0.000001755 -0.000001010 39 1 -0.000000516 -0.000002830 -0.000000676 40 1 -0.000000313 -0.000002482 0.000001086 41 1 -0.000000077 -0.000001302 0.000000653 42 1 0.000000214 0.000000915 0.000000359 43 1 0.000000067 0.000000835 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000969 RMS 0.000000204 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 88 90 91 93 99 116 117 118 120 122 123 128 129 130 131 137 141 DE= -6.18D-11 DEPred=-5.52D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00159 0.00179 0.00299 0.00594 Eigenvalues --- 0.00825 0.01201 0.01509 0.01636 0.01712 Eigenvalues --- 0.01723 0.01826 0.01953 0.01977 0.02020 Eigenvalues --- 0.02084 0.02123 0.02150 0.02176 0.02192 Eigenvalues --- 0.02205 0.02213 0.02238 0.02272 0.02325 Eigenvalues --- 0.02450 0.02542 0.02607 0.02772 0.02881 Eigenvalues --- 0.03180 0.03752 0.03969 0.05174 0.05567 Eigenvalues --- 0.05739 0.05892 0.06579 0.06711 0.07080 Eigenvalues --- 0.07416 0.08404 0.08973 0.09932 0.11542 Eigenvalues --- 0.12926 0.13622 0.14741 0.15475 0.15613 Eigenvalues --- 0.15702 0.15872 0.16002 0.16005 0.16090 Eigenvalues --- 0.16385 0.16917 0.17672 0.19448 0.20306 Eigenvalues --- 0.21755 0.22286 0.22476 0.22898 0.23239 Eigenvalues --- 0.23884 0.24351 0.24592 0.24664 0.24955 Eigenvalues --- 0.25366 0.25902 0.27222 0.28002 0.28689 Eigenvalues --- 0.29285 0.30262 0.30380 0.31972 0.32519 Eigenvalues --- 0.33007 0.33627 0.34154 0.34205 0.34777 Eigenvalues --- 0.34985 0.35132 0.35216 0.35370 0.35434 Eigenvalues --- 0.35468 0.35568 0.35725 0.35938 0.36159 Eigenvalues --- 0.36445 0.36493 0.38376 0.40009 0.41055 Eigenvalues --- 0.42550 0.42722 0.43543 0.45316 0.45749 Eigenvalues --- 0.45953 0.46962 0.47754 0.48426 0.49368 Eigenvalues --- 0.49914 0.51108 0.52120 0.52481 0.53150 Eigenvalues --- 0.53743 0.55123 0.56624 0.59974 0.61140 Eigenvalues --- 0.64285 0.67801 1.29680 Eigenvalue 1 is 1.13D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.48267 0.47357 0.44865 0.43955 -0.13795 D75 D78 D77 D80 D79 1 -0.13571 -0.12523 -0.12299 -0.12240 -0.12016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.26104761D-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: 0.87862 0.12138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.591969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646892 5.300951 7.296870 2 9 0 -1.111840 7.920899 3.842836 3 9 0 3.888545 9.620323 3.883639 4 8 0 3.115279 5.624543 4.903754 5 1 0 3.257225 5.387642 3.965619 6 7 0 5.256067 7.457425 0.950138 7 7 0 4.349333 6.053430 2.457870 8 7 0 4.951170 7.088686 3.082017 9 7 0 2.054253 7.542682 8.479327 10 7 0 -0.390970 9.413478 15.446536 11 6 0 4.555428 6.320498 1.180837 12 6 0 5.483294 7.914950 2.169718 13 6 0 4.939536 7.173735 4.534424 14 6 0 3.539827 6.927045 5.063275 15 6 0 2.419470 8.005379 4.927419 16 6 0 1.063613 7.509138 4.595341 17 6 0 0.117125 8.359833 4.155051 18 6 0 0.345513 9.791172 4.256602 19 6 0 1.633118 10.179877 4.202736 20 6 0 2.658690 9.344429 4.365304 21 6 0 3.075522 7.577847 6.296608 22 6 0 2.296258 6.917820 7.364827 23 6 0 1.009111 5.522565 8.872324 24 6 0 1.323785 6.765010 9.351213 25 6 0 0.953307 7.318349 10.667594 26 6 0 0.295897 6.536048 11.626658 27 6 0 -0.053062 7.070020 12.856729 28 6 0 0.257747 8.404726 13.144201 29 6 0 0.917513 9.195933 12.197658 30 6 0 1.260804 8.651234 10.969318 31 6 0 -0.101625 8.963445 14.419506 32 1 0 4.187308 5.673292 0.398037 33 1 0 6.011102 8.818755 2.437593 34 1 0 0.834573 6.458334 4.722723 35 1 0 -0.485998 10.427096 4.555286 36 1 0 3.702720 8.371899 6.689567 37 1 0 0.445160 4.733825 9.348253 38 1 0 0.056610 5.498994 11.418438 39 1 0 -0.561334 6.461149 13.595739 40 1 0 1.155932 10.228434 12.427104 41 1 0 1.771242 9.254578 10.228290 42 1 0 5.326015 8.148700 4.820270 43 1 0 5.584846 6.391830 4.943752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944083 5.281435 0.000000 4 O 2.826283 4.926189 4.195811 0.000000 5 H 3.701070 5.051851 4.280289 0.977940 0.000000 6 N 7.612983 7.009476 3.892772 4.855255 4.168033 7 N 5.593329 5.935486 3.868834 2.772937 1.977190 8 N 5.646170 6.166970 2.860237 2.972025 2.558077 9 N 2.567003 5.627099 5.366709 4.194014 5.144405 10 N 9.353224 11.721489 12.331164 11.738827 12.701501 11 C 6.848716 6.462619 4.317258 4.051973 3.211007 12 C 6.916549 6.804054 2.896385 4.281169 3.816796 13 C 4.688275 6.136424 2.741149 2.421634 2.518698 14 C 3.349079 4.910726 2.960894 1.379202 1.911667 15 C 3.677649 3.695079 2.419856 2.480542 2.911948 16 C 3.537592 2.338463 3.597758 2.802882 3.115963 17 C 4.644133 1.341826 3.985738 4.126899 4.327821 18 C 5.576639 2.406865 3.566703 5.044919 5.287137 19 C 5.777350 3.573137 2.345607 4.841414 5.065517 20 C 5.095833 4.064026 1.349320 3.786284 4.021710 21 C 2.868059 4.865458 3.264220 2.399379 3.203674 22 C 1.743720 5.002572 4.685890 2.898317 3.849612 23 C 1.714040 5.962063 7.068928 4.493984 5.398886 24 C 2.543264 6.132746 6.680208 4.928490 5.885572 25 C 3.989077 7.155783 7.741883 6.384744 7.345212 26 C 4.700821 8.030406 9.076024 7.346918 8.293360 27 C 6.077128 9.115661 10.127026 8.682028 9.635364 28 C 6.764202 9.414099 10.020897 9.154227 10.116621 29 C 6.302429 8.691780 8.839121 8.413444 9.367166 30 C 4.986014 7.546495 7.619121 7.027873 7.980509 31 C 8.197751 10.675832 11.285276 10.585192 11.547814 32 H 7.361130 6.708155 5.274252 4.631750 3.697877 33 H 7.418480 7.315542 2.690503 4.966963 4.657386 34 H 2.936942 2.588788 4.475375 2.435077 2.754783 35 H 6.192161 2.679605 4.498735 6.012914 6.305198 36 H 3.745125 5.611352 3.076740 3.328991 4.064991 37 H 2.444169 6.549146 8.099183 5.260845 6.108021 38 H 4.422165 8.038697 9.404375 7.198079 8.111772 39 H 6.774812 9.876895 11.140318 9.474598 10.415038 40 H 7.130248 9.173722 8.990427 9.035245 9.972233 41 H 4.923398 7.131962 6.698607 6.582877 7.508820 42 H 5.270594 6.515615 2.260370 3.356439 3.554400 43 H 4.715364 6.956700 3.797952 2.586328 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182149 6.613865 6.142410 0.000000 10 N 15.679946 14.229049 13.668374 7.617151 0.000000 11 C 1.355256 1.320838 2.088351 7.811374 15.412447 12 C 1.322247 2.198672 1.340954 7.190832 14.595425 13 C 3.609401 2.432180 1.454942 4.901351 12.349288 14 C 4.488282 2.864723 2.437909 3.775626 11.377417 15 C 4.915821 3.692310 3.264252 3.600489 10.978758 16 C 5.555794 4.181367 4.192855 4.008471 11.112639 17 C 6.123277 5.109942 5.112261 4.808281 11.351914 18 C 6.363381 5.765131 5.467647 5.080050 11.220503 19 C 5.578252 5.239270 4.671289 5.041963 11.450211 20 C 4.687271 4.162602 3.462755 4.531756 11.493427 21 C 5.775294 4.322309 3.753789 2.410081 9.955264 22 C 7.085187 5.388925 5.041846 1.300434 8.874881 23 C 9.194636 7.251491 7.177759 2.308169 7.766575 24 C 9.301631 7.561645 7.250208 1.377876 6.863506 25 C 10.628360 8.973995 8.577683 2.459862 5.388406 26 C 11.808484 10.036431 9.746172 3.743103 4.831444 27 C 13.042386 11.338025 10.981243 4.881172 3.508998 28 C 13.212712 11.681924 11.180686 5.072633 2.595989 29 C 12.179990 10.794267 10.188513 4.225092 3.509224 30 C 10.852247 9.419785 8.847027 2.838750 4.832685 31 C 14.573841 13.090453 12.553252 6.477045 1.158032 32 H 2.151787 2.100873 3.128989 8.564566 16.168083 33 H 2.153095 3.226284 2.128820 7.334001 14.511127 34 H 5.897473 4.200839 4.476118 4.095791 11.190844 35 H 7.401847 6.848981 6.548152 5.492797 10.938728 36 H 6.015829 4.868334 4.027367 2.570658 9.722534 37 H 10.054409 8.028779 8.069399 3.351700 7.732226 38 H 11.851376 9.951214 9.796926 4.099465 5.634632 39 H 13.955140 12.179204 11.887803 5.847109 3.488655 40 H 12.498414 11.270053 10.563735 4.858517 3.489129 41 H 10.072629 8.790525 8.116172 2.463646 5.650708 42 H 3.932006 3.305298 2.070183 4.945744 12.132646 43 H 4.146388 2.796537 2.086435 5.127362 12.455890 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058653 3.622939 1.516484 0.000000 15 C 4.630120 4.123118 2.682687 1.560917 0.000000 16 C 5.026378 5.057856 3.890885 2.586393 1.481512 17 C 5.718685 5.738922 4.980602 3.820032 2.454177 18 C 6.263329 5.854236 5.294640 4.365500 2.817863 19 C 5.706713 4.907841 4.480994 3.867426 2.423212 20 C 4.783576 3.852583 3.153216 2.665954 1.471819 21 C 5.471943 4.789804 2.596757 1.469774 1.577297 22 C 6.610777 6.175809 3.881184 2.616045 2.671877 23 C 8.507175 8.406351 6.082103 4.783925 4.869883 24 C 8.797508 8.378409 6.036735 4.829442 4.723240 25 C 10.196546 9.648347 7.316195 6.184788 5.964165 26 C 11.282962 10.874013 8.501165 7.331709 7.179715 27 C 12.574833 12.065543 9.705542 8.582961 8.358366 28 C 12.881620 12.164929 9.877386 8.846296 8.505765 29 C 11.952945 11.092648 8.887695 7.932453 7.518622 30 C 10.587787 9.787977 7.558038 6.561107 6.185805 31 C 14.280605 13.503628 11.239716 10.244324 9.867803 32 H 1.080353 3.137429 4.463952 4.873968 5.392511 33 H 3.152730 1.080371 2.872463 4.071851 4.445293 34 H 5.138941 5.500015 4.171088 2.766598 2.224219 35 H 7.325778 6.901757 6.326232 5.358701 3.800650 36 H 5.939820 4.879373 2.758614 2.181505 2.210483 37 H 9.280006 9.329185 7.023213 5.722605 5.843350 38 H 11.212614 10.992022 8.604497 7.386490 7.348361 39 H 13.428731 13.007882 10.624254 9.478371 9.295677 40 H 12.381723 11.370674 9.270450 8.414755 7.923622 41 H 9.910445 8.972987 6.840183 5.934870 5.484517 42 H 4.145069 2.665482 1.087028 2.177604 2.912048 43 H 3.901835 3.166302 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442432 2.733713 2.358428 1.332742 0.000000 21 C 2.635679 3.734954 4.063666 3.638047 2.650376 22 C 3.088547 4.138923 4.660754 4.591252 3.875167 23 C 4.716145 5.576593 6.321888 6.624575 6.135224 24 C 4.820761 5.567728 6.005809 6.185776 5.770152 25 C 6.076251 6.648091 6.898195 7.102457 6.836094 26 C 7.139727 7.693053 8.057048 8.377367 8.136157 27 C 8.348073 8.798397 9.029160 9.349119 9.199501 28 C 8.633337 8.990362 8.995519 9.219144 9.149677 29 C 7.788572 8.125467 7.983851 8.086967 8.024931 30 C 6.478491 6.915718 6.870064 6.947086 6.785838 31 C 9.999350 10.284515 10.206356 10.434148 10.433190 32 H 5.544832 6.156220 6.826774 6.427202 5.617217 33 H 5.554153 6.156235 6.029369 4.912751 3.902701 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088586 2.162420 3.331264 36 H 3.477790 4.390946 4.382294 3.706261 2.727272 37 H 5.538503 6.342310 7.177159 7.585979 7.140529 38 H 7.183967 7.806719 8.354529 8.744279 8.444222 39 H 9.205753 9.653595 9.956451 10.337943 10.192290 40 H 8.290935 8.543867 8.222232 8.238344 8.248173 41 H 5.939479 6.357743 6.162929 6.097750 5.930450 42 H 4.315982 5.255437 5.274546 4.259638 2.958274 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539873 1.475228 0.000000 26 C 6.100909 4.723389 3.020295 2.507314 1.401422 27 C 7.285679 5.975237 4.404352 3.778542 2.422139 28 C 7.450712 6.306154 5.207719 4.267536 2.792418 29 C 6.488266 5.517880 4.955792 3.765195 2.422333 30 C 5.126361 4.131494 3.774826 2.485975 1.400776 31 C 8.831513 7.726767 6.621528 5.705480 4.230374 32 H 6.297344 7.325372 9.051916 9.463138 10.891684 33 H 5.004946 6.456876 8.791504 8.601567 9.775757 34 H 2.958424 3.054237 4.257383 4.664365 6.007929 35 H 4.882094 5.286727 6.702730 6.299770 7.006870 36 H 1.085501 2.132711 4.487612 3.914816 4.949135 37 H 4.931511 3.482869 1.080120 2.213076 2.945953 38 H 6.298302 4.843641 2.718550 2.735315 2.162842 39 H 8.231102 6.870127 5.065362 4.654246 3.406312 40 H 6.949346 6.155255 5.899426 4.635147 3.406688 41 H 4.468858 3.733028 4.043193 2.677206 2.147321 42 H 2.751393 4.143580 6.476989 6.201765 7.348555 43 H 3.087647 4.117412 6.093164 6.141793 7.421049 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915089 13.234447 13.614950 12.740943 11.365938 33 H 11.059531 12.181566 12.161578 11.015707 9.766459 34 H 6.925354 8.205127 8.662705 7.960903 6.634036 35 H 8.109002 8.965007 8.855089 7.867113 6.880757 36 H 6.273089 7.337211 7.316503 6.226996 4.935306 37 H 2.908852 4.244460 5.283925 5.315321 4.317317 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615663 9.730503 9.748883 8.657797 7.388456 43 H 8.523791 9.739669 9.983842 9.070069 7.753044 31 32 33 34 35 31 C 0.000000 32 H 15.027363 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058810 5.528113 6.131057 0.000000 35 H 9.979622 7.856281 7.020234 4.186050 0.000000 36 H 8.635678 6.862992 4.858765 3.969442 5.130726 37 H 6.626181 9.746416 9.768499 4.951878 7.500195 38 H 4.586270 11.770399 11.275299 6.808682 8.466609 39 H 2.674212 14.048119 13.162805 8.982147 9.872396 40 H 2.674194 13.215030 11.195991 8.583380 8.043689 41 H 4.599857 10.737637 8.880389 6.245606 6.217146 42 H 11.057506 5.194269 2.568164 4.799990 6.248263 43 H 11.346325 4.809671 3.514611 4.755878 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626456 2.241010 0.000000 39 H 8.338365 4.694446 2.459316 0.000000 40 H 6.546158 6.338395 4.959185 4.301993 0.000000 41 H 4.127019 4.792720 4.296606 4.958212 2.482295 42 H 2.485795 7.482429 8.850050 10.701288 8.920696 43 H 3.242058 6.968858 8.560381 10.613068 9.504492 41 42 43 41 H 0.000000 42 H 6.565520 0.000000 43 H 7.117952 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277818 0.0637782 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4033235490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000018 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1962 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1304 249. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000000253 -0.000001175 2 9 0.000000391 0.000001553 -0.000000153 3 9 0.000000230 0.000001245 0.000001076 4 8 0.000000080 0.000000475 -0.000000782 5 1 0.000000090 0.000001361 -0.000000757 6 7 0.000000368 0.000002618 0.000000510 7 7 0.000000178 0.000001588 -0.000000476 8 7 0.000000101 0.000001691 0.000000072 9 7 -0.000000133 -0.000000551 0.000000036 10 7 -0.000000592 -0.000003712 0.000000697 11 6 0.000000317 0.000002607 -0.000000385 12 6 0.000000482 0.000002127 -0.000000019 13 6 0.000000401 0.000000894 -0.000000040 14 6 -0.000000072 0.000001267 -0.000000370 15 6 0.000000187 0.000000747 -0.000000082 16 6 0.000000230 0.000001150 -0.000000009 17 6 -0.000000243 0.000000878 0.000000404 18 6 0.000000318 0.000001437 0.000000779 19 6 0.000000669 0.000001006 0.000001080 20 6 0.000000061 0.000001252 0.000000789 21 6 0.000000061 0.000000126 0.000000130 22 6 -0.000000073 -0.000000176 -0.000000197 23 6 -0.000000285 -0.000000880 -0.000001016 24 6 -0.000000141 -0.000000958 -0.000000454 25 6 -0.000000346 -0.000001663 -0.000000297 26 6 -0.000000302 -0.000002160 -0.000000642 27 6 -0.000000557 -0.000002735 -0.000000452 28 6 -0.000000434 -0.000002684 0.000000358 29 6 -0.000000187 -0.000002172 0.000000367 30 6 -0.000000203 -0.000001704 0.000000464 31 6 -0.000000372 -0.000003160 0.000000448 32 1 0.000000368 0.000002785 -0.000000636 33 1 0.000000328 0.000001847 0.000000844 34 1 0.000000118 0.000001020 -0.000000555 35 1 0.000000111 0.000001129 0.000001121 36 1 0.000000034 0.000000037 0.000000426 37 1 -0.000000279 -0.000001035 -0.000001382 38 1 -0.000000279 -0.000001863 -0.000001041 39 1 -0.000000477 -0.000002876 -0.000000637 40 1 -0.000000302 -0.000002392 0.000001103 41 1 -0.000000155 -0.000001440 0.000000709 42 1 0.000000204 0.000000843 0.000000463 43 1 0.000000032 0.000000730 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 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 0.000000498 RMS 0.000000096 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 131 142 DE= 1.12D-10 DEPred=-4.59D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00004 0.00120 0.00189 0.00290 0.00383 Eigenvalues --- 0.00981 0.01287 0.01391 0.01609 0.01711 Eigenvalues --- 0.01779 0.01817 0.01878 0.01973 0.02003 Eigenvalues --- 0.02024 0.02091 0.02132 0.02164 0.02184 Eigenvalues --- 0.02200 0.02205 0.02238 0.02255 0.02344 Eigenvalues --- 0.02437 0.02474 0.02593 0.02689 0.02815 Eigenvalues --- 0.02997 0.03627 0.03756 0.04867 0.05297 Eigenvalues --- 0.05592 0.05878 0.06475 0.06584 0.06945 Eigenvalues --- 0.07405 0.08260 0.08669 0.10124 0.11400 Eigenvalues --- 0.12481 0.12914 0.14643 0.15059 0.15614 Eigenvalues --- 0.15774 0.15870 0.15916 0.16004 0.16073 Eigenvalues --- 0.16267 0.16914 0.17732 0.18518 0.20441 Eigenvalues --- 0.21285 0.22082 0.22265 0.22678 0.23164 Eigenvalues --- 0.23957 0.24305 0.24523 0.24790 0.25004 Eigenvalues --- 0.25360 0.25892 0.26886 0.27300 0.28063 Eigenvalues --- 0.28970 0.29654 0.30712 0.31775 0.32269 Eigenvalues --- 0.32765 0.33087 0.34185 0.34201 0.34705 Eigenvalues --- 0.34853 0.35112 0.35327 0.35408 0.35433 Eigenvalues --- 0.35456 0.35591 0.35690 0.35840 0.36009 Eigenvalues --- 0.36181 0.36523 0.37697 0.39900 0.41073 Eigenvalues --- 0.41408 0.42620 0.44218 0.45871 0.45945 Eigenvalues --- 0.46913 0.47343 0.47767 0.48422 0.49561 Eigenvalues --- 0.50001 0.51865 0.52157 0.52536 0.53289 Eigenvalues --- 0.54190 0.55136 0.56646 0.59931 0.61574 Eigenvalues --- 0.64130 0.67019 1.29741 Eigenvalue 1 is 3.73D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.48952 0.48485 0.46733 0.46267 -0.07931 D80 D78 D75 D24 D25 1 -0.07525 -0.07464 -0.06044 -0.05947 -0.05757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-9.64459138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94501 0.05499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.289412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646959 5.300923 7.296890 2 9 0 -1.111833 7.920925 3.842897 3 9 0 3.888566 9.620321 3.883655 4 8 0 3.115290 5.624535 4.903751 5 1 0 3.257214 5.387644 3.965611 6 7 0 5.256013 7.457437 0.950119 7 7 0 4.349304 6.053435 2.457857 8 7 0 4.951158 7.088685 3.082000 9 7 0 2.054267 7.542676 8.479323 10 7 0 -0.391038 9.413498 15.446496 11 6 0 4.555374 6.320511 1.180822 12 6 0 5.483265 7.914955 2.169696 13 6 0 4.939549 7.173719 4.534407 14 6 0 3.539844 6.927034 5.063273 15 6 0 2.419493 8.005374 4.927432 16 6 0 1.063628 7.509144 4.595373 17 6 0 0.117137 8.359847 4.155102 18 6 0 0.345536 9.791184 4.256656 19 6 0 1.633143 10.179883 4.202775 20 6 0 2.658712 9.344427 4.365328 21 6 0 3.075556 7.577832 6.296615 22 6 0 2.296294 6.917805 7.364834 23 6 0 1.009157 5.522543 8.872335 24 6 0 1.323805 6.765001 9.351212 25 6 0 0.953306 7.318348 10.667585 26 6 0 0.295899 6.536047 11.626650 27 6 0 -0.053078 7.070026 12.856713 28 6 0 0.257709 8.404739 13.144174 29 6 0 0.917473 9.195947 12.197630 30 6 0 1.260783 8.651242 10.969298 31 6 0 -0.101681 8.963464 14.419471 32 1 0 4.187242 5.673308 0.398025 33 1 0 6.011082 8.818756 2.437566 34 1 0 0.834584 6.458340 4.722753 35 1 0 -0.485967 10.427108 4.555358 36 1 0 3.702760 8.371879 6.689573 37 1 0 0.445216 4.733800 9.348269 38 1 0 0.056630 5.498987 11.418437 39 1 0 -0.561347 6.461155 13.595725 40 1 0 1.155876 10.228453 12.427069 41 1 0 1.771219 9.254585 10.228268 42 1 0 5.326043 8.148675 4.820260 43 1 0 5.584855 6.391801 4.943714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138620 0.000000 3 F 5.944088 5.281439 0.000000 4 O 2.826276 4.926194 4.195815 0.000000 5 H 3.701063 5.051846 4.280290 0.977941 0.000000 6 N 7.612972 7.009455 3.892764 4.855249 4.168025 7 N 5.593316 5.935475 3.868831 2.772931 1.977185 8 N 5.646160 6.166964 2.860233 2.972024 2.558077 9 N 2.567004 5.627051 5.366696 4.194014 5.144400 10 N 9.353223 11.721384 12.331143 11.738827 12.701495 11 C 6.848703 6.462601 4.317255 4.051966 3.210999 12 C 6.916541 6.804040 2.896376 4.281167 3.816794 13 C 4.688265 6.136426 2.741151 2.421634 2.518699 14 C 3.349074 4.910727 2.960896 1.379202 1.911666 15 C 3.677662 3.695080 2.419855 2.480542 2.911939 16 C 3.537614 2.338464 3.597761 2.802885 3.115956 17 C 4.644158 1.341824 3.985744 4.126903 4.327815 18 C 5.576663 2.406863 3.566705 5.044921 5.287130 19 C 5.777369 3.573136 2.345608 4.841418 5.065512 20 C 5.095844 4.064025 1.349321 3.786286 4.021705 21 C 2.868058 4.865457 3.264218 2.399379 3.203670 22 C 1.743720 5.002561 4.685886 2.898315 3.849608 23 C 1.714040 5.962053 7.068926 4.493980 5.398880 24 C 2.543264 6.132701 6.680198 4.928487 5.885566 25 C 3.989078 7.155715 7.741869 6.384744 7.345207 26 C 4.700821 8.030343 9.076012 7.346917 8.293356 27 C 6.077128 9.115583 10.127010 8.682027 9.635359 28 C 6.764201 9.414004 10.020877 9.154227 10.116616 29 C 6.302429 8.691681 8.839099 8.413444 9.367161 30 C 4.986016 7.546407 7.619101 7.027874 7.980504 31 C 8.197751 10.675730 11.285254 10.585191 11.547808 32 H 7.361117 6.708138 5.274251 4.631741 3.697867 33 H 7.418473 7.315529 2.690493 4.966964 4.657386 34 H 2.936963 2.588791 4.475379 2.435079 2.754777 35 H 6.192184 2.679601 4.498736 6.012914 6.305189 36 H 3.745120 5.611348 3.076737 3.328991 4.064990 37 H 2.444171 6.549144 8.099183 5.260840 6.108016 38 H 4.422163 8.038650 9.404365 7.198076 8.111767 39 H 6.774812 9.876822 11.140304 9.474597 10.415034 40 H 7.130249 9.173614 8.990403 9.035246 9.972228 41 H 4.923399 7.131872 6.698585 6.582877 7.508814 42 H 5.270583 6.515623 2.260378 3.356439 3.554402 43 H 4.715345 6.956698 3.797956 2.586319 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182137 6.613856 6.142409 0.000000 10 N 15.679934 14.229042 13.668379 7.617151 0.000000 11 C 1.355256 1.320838 2.088352 7.811360 15.412431 12 C 1.322246 2.198673 1.340954 7.190829 14.595428 13 C 3.609400 2.432177 1.454940 4.901362 12.349311 14 C 4.488274 2.864716 2.437905 3.775626 11.377419 15 C 4.915802 3.692294 3.264240 3.600474 10.978735 16 C 5.555776 4.181355 4.192848 4.008436 11.112583 17 C 6.123260 5.109932 5.112255 4.808236 11.351829 18 C 6.363360 5.765119 5.467638 5.080006 11.220415 19 C 5.578233 5.239260 4.671281 5.041931 11.450149 20 C 4.687255 4.162592 3.462746 4.531734 11.493391 21 C 5.775284 4.322300 3.753784 2.410080 9.955264 22 C 7.085176 5.388915 5.041842 1.300434 8.874881 23 C 9.194624 7.251480 7.177754 2.308171 7.766574 24 C 9.301618 7.561635 7.250206 1.377877 6.863506 25 C 10.628348 8.973987 8.577684 2.459863 5.388405 26 C 11.808473 10.036423 9.746174 3.743104 4.831442 27 C 13.042374 11.338017 10.981245 4.881172 3.508997 28 C 13.212699 11.681916 11.180689 5.072633 2.595988 29 C 12.179978 10.794259 10.188517 4.225093 3.509226 30 C 10.852235 9.419777 8.847029 2.838752 4.832686 31 C 14.573828 13.090445 12.553256 6.477045 1.158032 32 H 2.151789 2.100873 3.128990 8.564549 16.168059 33 H 2.153095 3.226285 2.128821 7.334002 14.511138 34 H 5.897458 4.200829 4.476113 4.095757 11.190790 35 H 7.401827 6.848968 6.548143 5.492744 10.938616 36 H 6.015824 4.868329 4.027365 2.570664 9.722544 37 H 10.054397 8.028769 8.069395 3.351701 7.732223 38 H 11.851363 9.951205 9.796925 4.099465 5.634631 39 H 13.955129 12.179197 11.887806 5.847110 3.488652 40 H 12.498402 11.270047 10.563741 4.858518 3.489131 41 H 10.072616 8.790516 8.116174 2.463647 5.650709 42 H 3.932011 3.305299 2.070185 4.945755 12.132670 43 H 4.146387 2.796528 2.086433 5.127387 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481679 2.537108 0.000000 14 C 4.058646 3.622936 1.516485 0.000000 15 C 4.630102 4.123104 2.682686 1.560915 0.000000 16 C 5.026360 5.057844 3.890886 2.586393 1.481512 17 C 5.718670 5.738911 4.980605 3.820033 2.454178 18 C 6.263311 5.854220 5.294641 4.365500 2.817863 19 C 5.706697 4.907826 4.480996 3.867427 2.423213 20 C 4.783563 3.852570 3.153218 2.665954 1.471818 21 C 5.471933 4.789799 2.596758 1.469773 1.577299 22 C 6.610765 6.175804 3.881186 2.616043 2.671874 23 C 8.507161 8.406346 6.082104 4.783923 4.869882 24 C 8.797494 8.378406 6.036744 4.829441 4.723229 25 C 10.196531 9.648346 7.316210 6.184789 5.964148 26 C 11.282948 10.874013 8.501179 7.331710 7.179701 27 C 12.574818 12.065543 9.705558 8.582962 8.358348 28 C 12.881605 12.164929 9.877405 8.846298 8.505742 29 C 11.952929 11.092649 8.887716 7.932455 7.518597 30 C 10.587772 9.787976 7.558057 6.561108 6.185782 31 C 14.280589 13.503629 11.239737 10.244325 9.867779 32 H 1.080353 3.137431 4.463950 4.873961 5.392494 33 H 3.152732 1.080371 2.872467 4.071851 4.445282 34 H 5.138926 5.500006 4.171089 2.766598 2.224218 35 H 7.325760 6.901741 6.326232 5.358699 3.800649 36 H 5.939815 4.879372 2.758619 2.181506 2.210484 37 H 9.279992 9.329180 7.023212 5.722603 5.843353 38 H 11.212599 10.992020 8.604505 7.386488 7.348350 39 H 13.428717 13.007883 10.624269 9.478372 9.295662 40 H 12.381707 11.370676 9.270475 8.414758 7.923595 41 H 9.910429 8.972986 6.840203 5.934871 5.484492 42 H 4.145072 2.665489 1.087028 2.177606 2.912052 43 H 3.901830 3.166307 1.093320 2.117271 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758864 2.369194 1.346077 0.000000 20 C 2.442432 2.733714 2.358428 1.332742 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650374 22 C 3.088538 4.138912 4.660744 4.591246 3.875162 23 C 4.716138 5.576583 6.321880 6.624572 6.135221 24 C 4.820731 5.567687 6.005772 6.185751 5.770135 25 C 6.076211 6.648032 6.898138 7.102417 6.836069 26 C 7.139691 7.692999 8.056997 8.377332 8.136135 27 C 8.348030 8.798332 9.029096 9.349074 9.199474 28 C 8.633285 8.990284 8.995439 9.219087 9.149643 29 C 7.788516 8.125383 7.983763 8.086904 8.024893 30 C 6.478440 6.915642 6.869986 6.947030 6.785804 31 C 9.999295 10.284431 10.206270 10.434087 10.433154 32 H 5.544815 6.156205 6.826758 6.427189 5.617206 33 H 5.554144 6.156225 6.029354 4.912736 3.902689 34 H 1.082994 2.110139 3.400626 3.841609 3.432884 35 H 3.304143 2.190321 1.088586 2.162421 3.331263 36 H 3.477787 4.390943 4.382290 3.706259 2.727270 37 H 5.538501 6.342306 7.177158 7.585981 7.140529 38 H 7.183940 7.806678 8.354492 8.744253 8.444205 39 H 9.205714 9.653535 9.956392 10.337903 10.192265 40 H 8.290876 8.543776 8.222135 8.238273 8.248132 41 H 5.939424 6.357664 6.162845 6.097689 5.930412 42 H 4.315988 5.255447 5.274555 4.259648 2.958283 43 H 4.670256 5.864389 6.283177 5.524001 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424054 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865867 3.587787 2.539874 1.475229 0.000000 26 C 6.100909 4.723389 3.020295 2.507315 1.401423 27 C 7.285678 5.975237 4.404352 3.778542 2.422139 28 C 7.450712 6.306154 5.207719 4.267536 2.792418 29 C 6.488266 5.517880 4.955793 3.765196 2.422333 30 C 5.126362 4.131495 3.774828 2.485977 1.400778 31 C 8.831513 7.726766 6.621527 5.705480 4.230373 32 H 6.297334 7.325358 9.051899 9.463119 10.891664 33 H 5.004943 6.456875 8.791503 8.601568 9.775762 34 H 2.958422 3.054226 4.257372 4.664333 6.007889 35 H 4.882089 5.286714 6.702719 6.299724 7.006798 36 H 1.085500 2.132711 4.487612 3.914819 4.949141 37 H 4.931512 3.482870 1.080120 2.213076 2.945953 38 H 6.298300 4.843639 2.718548 2.735314 2.162841 39 H 8.231102 6.870127 5.065362 4.654246 3.406312 40 H 6.949348 6.155255 5.899428 4.635148 3.406689 41 H 4.468858 3.733028 4.043195 2.677207 2.147322 42 H 2.751395 4.143582 6.476989 6.201773 7.348570 43 H 3.087651 4.117418 6.093167 6.141813 7.421080 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400244 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416022 2.790844 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722564 32 H 11.915070 13.234426 13.614928 12.740920 11.365917 33 H 11.059536 12.181573 12.161586 11.015714 9.766466 34 H 6.925317 8.205084 8.662655 7.960850 6.633987 35 H 8.108936 8.964925 8.854987 7.867002 6.880659 36 H 6.273095 7.337217 7.316511 6.227006 4.935316 37 H 2.908850 4.244458 5.283924 5.315321 4.317318 38 H 1.084479 2.132800 3.385557 3.875010 3.404177 39 H 2.148891 1.084067 2.156912 3.408910 3.874888 40 H 3.874803 3.409080 2.155662 1.084227 2.150278 41 H 3.394480 3.874155 3.393444 2.147255 1.083371 42 H 8.615676 9.730519 9.748904 8.657820 7.388476 43 H 8.523820 9.739704 9.983884 9.070115 7.753085 31 32 33 34 35 31 C 0.000000 32 H 15.027340 0.000000 33 H 13.451872 4.168928 0.000000 34 H 10.058756 5.528098 6.131050 0.000000 35 H 9.979512 7.856265 7.020220 4.186047 0.000000 36 H 8.635686 6.862986 4.858766 3.969439 5.130719 37 H 6.626179 9.746399 9.768498 4.951873 7.500191 38 H 4.586270 11.770379 11.275301 6.808653 8.466560 39 H 2.674211 14.048098 13.162812 8.982108 9.872320 40 H 2.674194 13.215007 11.196001 8.583324 8.043565 41 H 4.599858 10.737615 8.880395 6.245556 6.217042 42 H 11.057528 5.194273 2.568174 4.799994 6.248271 43 H 11.346370 4.809662 3.514621 4.755873 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626457 2.241006 0.000000 39 H 8.338370 4.694444 2.459317 0.000000 40 H 6.546170 6.338396 4.959186 4.301994 0.000000 41 H 4.127031 4.792722 4.296607 4.958214 2.482296 42 H 2.485799 7.482427 8.850057 10.701302 8.920724 43 H 3.242069 6.968857 8.560399 10.613100 9.504544 41 42 43 41 H 0.000000 42 H 6.565543 0.000000 43 H 7.117995 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4053823512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000038 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1758 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000348 -0.000000255 -0.000001327 2 9 -0.000000881 0.000000836 -0.000000117 3 9 -0.000000476 0.000001031 0.000001375 4 8 -0.000000133 0.000000939 -0.000001161 5 1 0.000000224 0.000001030 -0.000000618 6 7 0.000000449 0.000002747 -0.000000898 7 7 0.000000508 0.000001682 -0.000000459 8 7 0.000000109 0.000001707 -0.000000971 9 7 -0.000000506 -0.000000898 0.000001160 10 7 -0.000000660 -0.000003529 0.000000768 11 6 0.000000752 0.000002851 0.000000089 12 6 0.000000288 0.000001382 0.000001063 13 6 -0.000000580 0.000000821 0.000000456 14 6 0.000000888 0.000001124 -0.000000101 15 6 -0.000000943 0.000000933 0.000000792 16 6 0.000000062 0.000001005 -0.000000149 17 6 0.000001860 0.000001217 -0.000000004 18 6 0.000000478 0.000001443 0.000001261 19 6 0.000000659 0.000000700 0.000001305 20 6 0.000000796 0.000001817 -0.000000061 21 6 -0.000000197 0.000000080 0.000000088 22 6 -0.000000222 -0.000000722 -0.000000676 23 6 0.000000317 -0.000000010 -0.000000844 24 6 -0.000000308 -0.000000729 -0.000000052 25 6 -0.000000034 -0.000001119 -0.000000377 26 6 0.000000280 -0.000001762 -0.000001643 27 6 -0.000000484 -0.000001956 0.000000212 28 6 -0.000000296 -0.000002988 -0.000000331 29 6 -0.000000462 -0.000002107 0.000001293 30 6 -0.000000732 -0.000003486 -0.000000233 31 6 -0.000000358 -0.000003290 0.000000694 32 1 0.000000268 0.000003079 -0.000000683 33 1 0.000000228 0.000001656 0.000000694 34 1 0.000000111 0.000001018 -0.000000581 35 1 0.000000139 0.000001446 0.000000987 36 1 0.000000318 0.000000293 0.000000366 37 1 -0.000000251 -0.000001124 -0.000001510 38 1 -0.000000445 -0.000001892 -0.000000969 39 1 -0.000000545 -0.000002866 -0.000000668 40 1 -0.000000298 -0.000002503 0.000001091 41 1 -0.000000060 -0.000001315 0.000000649 42 1 0.000000132 0.000000971 0.000000257 43 1 0.000000353 0.000000742 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001292 RMS 0.000000271 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 68 69 70 84 88 90 91 93 99 109 116 117 118 120 122 123 128 129 130 131 132 137 140 143 DE= -1.21D-10 DEPred=-2.29D-11 R= 5.26D+00 Trust test= 5.26D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00020 0.00084 0.00185 0.00338 0.00619 Eigenvalues --- 0.00998 0.01190 0.01494 0.01542 0.01700 Eigenvalues --- 0.01761 0.01826 0.01955 0.01988 0.02006 Eigenvalues --- 0.02084 0.02121 0.02160 0.02173 0.02201 Eigenvalues --- 0.02206 0.02209 0.02218 0.02267 0.02289 Eigenvalues --- 0.02402 0.02542 0.02637 0.02663 0.02962 Eigenvalues --- 0.03177 0.03621 0.03979 0.05161 0.05499 Eigenvalues --- 0.05742 0.05936 0.06523 0.06691 0.07148 Eigenvalues --- 0.07416 0.08352 0.09052 0.10079 0.11939 Eigenvalues --- 0.12899 0.13449 0.14903 0.15489 0.15535 Eigenvalues --- 0.15735 0.15821 0.15907 0.16003 0.16089 Eigenvalues --- 0.16223 0.16850 0.17722 0.18706 0.20415 Eigenvalues --- 0.21771 0.22091 0.22435 0.22766 0.23292 Eigenvalues --- 0.23871 0.24343 0.24626 0.24787 0.24879 Eigenvalues --- 0.25376 0.25839 0.27108 0.27896 0.28632 Eigenvalues --- 0.29748 0.30094 0.30608 0.31887 0.32470 Eigenvalues --- 0.32937 0.33207 0.33987 0.34360 0.34869 Eigenvalues --- 0.34948 0.35083 0.35305 0.35402 0.35446 Eigenvalues --- 0.35469 0.35561 0.35739 0.35941 0.36058 Eigenvalues --- 0.36155 0.36559 0.38796 0.39380 0.41448 Eigenvalues --- 0.42187 0.42626 0.43784 0.45817 0.46012 Eigenvalues --- 0.46173 0.46905 0.47907 0.48853 0.49526 Eigenvalues --- 0.49717 0.51571 0.52185 0.52656 0.53279 Eigenvalues --- 0.53986 0.55265 0.56631 0.60139 0.61239 Eigenvalues --- 0.64414 0.67324 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.35557898D-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: 0.18688 0.81312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05418 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 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0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.538667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646927 5.300939 7.296876 2 9 0 -1.111827 7.920915 3.842888 3 9 0 3.888570 9.620320 3.883666 4 8 0 3.115292 5.624535 4.903757 5 1 0 3.257227 5.387635 3.965621 6 7 0 5.255992 7.457447 0.950117 7 7 0 4.349327 6.053418 2.457859 8 7 0 4.951162 7.088680 3.082000 9 7 0 2.054281 7.542674 8.479331 10 7 0 -0.391045 9.413496 15.446498 11 6 0 4.555380 6.320505 1.180824 12 6 0 5.483244 7.914965 2.169695 13 6 0 4.939553 7.173719 4.534407 14 6 0 3.539849 6.927034 5.063276 15 6 0 2.419494 8.005373 4.927436 16 6 0 1.063631 7.509140 4.595372 17 6 0 0.117143 8.359842 4.155094 18 6 0 0.345539 9.791179 4.256648 19 6 0 1.633146 10.179881 4.202773 20 6 0 2.658714 9.344426 4.365331 21 6 0 3.075558 7.577832 6.296617 22 6 0 2.296293 6.917808 7.364835 23 6 0 1.009131 5.522559 8.872322 24 6 0 1.323803 6.765005 9.351212 25 6 0 0.953311 7.318348 10.667587 26 6 0 0.295906 6.536046 11.626652 27 6 0 -0.053073 7.070023 12.856715 28 6 0 0.257714 8.404736 13.144178 29 6 0 0.917480 9.195945 12.197635 30 6 0 1.260789 8.651240 10.969303 31 6 0 -0.101680 8.963462 14.419475 32 1 0 4.187252 5.673299 0.398028 33 1 0 6.011043 8.818776 2.437564 34 1 0 0.834588 6.458337 4.722755 35 1 0 -0.485967 10.427105 4.555339 36 1 0 3.702765 8.371878 6.689573 37 1 0 0.445173 4.733822 9.348248 38 1 0 0.056640 5.498985 11.418440 39 1 0 -0.561342 6.461151 13.595726 40 1 0 1.155885 10.228450 12.427075 41 1 0 1.771227 9.254584 10.228275 42 1 0 5.326042 8.148679 4.820254 43 1 0 5.584863 6.391807 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138583 0.000000 3 F 5.944074 5.281440 0.000000 4 O 2.826274 4.926189 4.195813 0.000000 5 H 3.701059 5.051852 4.280296 0.977940 0.000000 6 N 7.612964 7.009425 3.892759 4.855248 4.168027 7 N 5.593323 5.935491 3.868852 2.772940 1.977193 8 N 5.646164 6.166961 2.860240 2.972026 2.558077 9 N 2.567004 5.627070 5.366691 4.194012 5.144400 10 N 9.353224 11.721395 12.331138 11.738825 12.701496 11 C 6.848701 6.462595 4.317265 4.051970 3.211003 12 C 6.916533 6.804011 2.896363 4.281163 3.816791 13 C 4.688274 6.136424 2.741147 2.421635 2.518697 14 C 3.349075 4.910726 2.960891 1.379202 1.911667 15 C 3.677644 3.695078 2.419854 2.480542 2.911948 16 C 3.537585 2.338463 3.597761 2.802882 3.115965 17 C 4.644127 1.341826 3.985742 4.126899 4.327821 18 C 5.576634 2.406865 3.566704 5.044919 5.287138 19 C 5.777347 3.573138 2.345608 4.841416 5.065521 20 C 5.095827 4.064026 1.349320 3.786285 4.021714 21 C 2.868056 4.865458 3.264211 2.399376 3.203671 22 C 1.743720 5.002561 4.685878 2.898313 3.849608 23 C 1.714040 5.962029 7.068912 4.493977 5.398876 24 C 2.543265 6.132704 6.680188 4.928485 5.885565 25 C 3.989077 7.155725 7.741860 6.384740 7.345205 26 C 4.700820 8.030353 9.076002 7.346911 8.293351 27 C 6.077127 9.115595 10.127002 8.682023 9.635356 28 C 6.764201 9.414018 10.020870 9.154224 10.116615 29 C 6.302429 8.691697 8.839092 8.413442 9.367161 30 C 4.986014 7.546421 7.619094 7.027871 7.980504 31 C 8.197751 10.675744 11.285248 10.585190 11.547808 32 H 7.361114 6.708135 5.274264 4.631746 3.697873 33 H 7.418463 7.315488 2.690460 4.966956 4.657380 34 H 2.936931 2.588789 4.475379 2.435077 2.754785 35 H 6.192160 2.679604 4.498736 6.012915 6.305199 36 H 3.745124 5.611353 3.076726 3.328988 4.064988 37 H 2.444169 6.549107 8.099167 5.260837 6.108011 38 H 4.422164 8.038660 9.404356 7.198070 8.111762 39 H 6.774811 9.876832 11.140295 9.474592 10.415029 40 H 7.130248 9.173631 8.990397 9.035244 9.972229 41 H 4.923399 7.131889 6.698579 6.582876 7.508817 42 H 5.270594 6.515618 2.260365 3.356440 3.554400 43 H 4.715365 6.956699 3.797950 2.586326 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182132 6.613867 6.142412 0.000000 10 N 15.679930 14.229054 13.668386 7.617152 0.000000 11 C 1.355256 1.320838 2.088350 7.811364 15.412436 12 C 1.322247 2.198673 1.340954 7.190821 14.595423 13 C 3.609401 2.432178 1.454941 4.901362 12.349316 14 C 4.488270 2.864726 2.437907 3.775627 11.377421 15 C 4.915792 3.692316 3.264247 3.600477 10.978734 16 C 5.555758 4.181373 4.192849 4.008447 11.112587 17 C 6.123231 5.109948 5.112252 4.808253 11.351839 18 C 6.363333 5.765138 5.467638 5.080022 11.220425 19 C 5.578210 5.239280 4.671283 5.041941 11.450155 20 C 4.687241 4.162613 3.462751 4.531738 11.493393 21 C 5.775279 4.322312 3.753788 2.410080 9.955266 22 C 7.085170 5.388926 5.041845 1.300435 8.874882 23 C 9.194616 7.251487 7.177756 2.308169 7.766574 24 C 9.301612 7.561644 7.250209 1.377876 6.863506 25 C 10.628341 8.973996 8.577686 2.459861 5.388407 26 C 11.808465 10.036429 9.746173 3.743101 4.831444 27 C 13.042368 11.338025 10.981247 4.881171 3.508998 28 C 13.212694 11.681926 11.180693 5.072632 2.595989 29 C 12.179973 10.794271 10.188522 4.225092 3.509227 30 C 10.852229 9.419788 8.847033 2.838751 4.832687 31 C 14.573824 13.090457 12.553261 6.477045 1.158032 32 H 2.151787 2.100872 3.128988 8.564554 16.168065 33 H 2.153095 3.226285 2.128820 7.333987 14.511126 34 H 5.897443 4.200846 4.476114 4.095766 11.190791 35 H 7.401797 6.848988 6.548144 5.492770 10.938636 36 H 6.015817 4.868336 4.027366 2.570665 9.722550 37 H 10.054388 8.028774 8.069397 3.351699 7.732222 38 H 11.851356 9.951209 9.796924 4.099462 5.634631 39 H 13.955121 12.179203 11.887806 5.847108 3.488653 40 H 12.498396 11.270059 10.563746 4.858518 3.489134 41 H 10.072612 8.790530 8.116180 2.463648 5.650710 42 H 3.932005 3.305298 2.070183 4.945757 12.132680 43 H 4.146398 2.796527 2.086436 5.127383 12.455939 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481678 2.537107 0.000000 14 C 4.058647 3.622927 1.516485 0.000000 15 C 4.630108 4.123090 2.682689 1.560917 0.000000 16 C 5.026361 5.057823 3.890886 2.586394 1.481511 17 C 5.718664 5.738881 4.980602 3.820032 2.454175 18 C 6.263309 5.854192 5.294640 4.365500 2.817862 19 C 5.706699 4.907800 4.480995 3.867427 2.423213 20 C 4.783568 3.852550 3.153218 2.665953 1.471819 21 C 5.471936 4.789790 2.596761 1.469773 1.577298 22 C 6.610767 6.175796 3.881190 2.616044 2.671870 23 C 8.507159 8.406337 6.082109 4.783923 4.869869 24 C 8.797495 8.378397 6.036746 4.829442 4.723224 25 C 10.196532 9.648337 7.316210 6.184788 5.964145 26 C 11.282947 10.874002 8.501177 7.331708 7.179697 27 C 12.574818 12.065535 9.705559 8.582961 8.358345 28 C 12.881607 12.164922 9.877407 8.846298 8.505741 29 C 11.952933 11.092642 8.887718 7.932456 7.518597 30 C 10.587775 9.787968 7.558059 6.561109 6.185781 31 C 14.280593 13.503623 11.239741 10.244327 9.867779 32 H 1.080353 3.137429 4.463950 4.873964 5.392502 33 H 3.152730 1.080370 2.872465 4.071836 4.445257 34 H 5.138927 5.499989 4.171089 2.766599 2.224218 35 H 7.325756 6.901712 6.326234 5.358702 3.800651 36 H 5.939815 4.879362 2.758617 2.181503 2.210483 37 H 9.279989 9.329172 7.023219 5.722603 5.843335 38 H 11.212598 10.992010 8.604504 7.386486 7.348346 39 H 13.428717 13.007874 10.624269 9.478371 9.295658 40 H 12.381711 11.370669 9.270477 8.414759 7.923596 41 H 9.910434 8.972979 6.840206 5.934873 5.484493 42 H 4.145068 2.665482 1.087028 2.177605 2.912052 43 H 3.901834 3.166316 1.093320 2.117273 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734953 4.063666 3.638048 2.650373 22 C 3.088535 4.138912 4.660743 4.591244 3.875158 23 C 4.716119 5.576563 6.321860 6.624555 6.135207 24 C 4.820730 5.567691 6.005773 6.185749 5.770131 25 C 6.076213 6.648041 6.898145 7.102419 6.836068 26 C 7.139693 7.693008 8.057004 8.377334 8.136132 27 C 8.348032 8.798342 9.029105 9.349078 9.199473 28 C 8.633289 8.990296 8.995450 9.219093 9.149644 29 C 7.788522 8.125397 7.983777 8.086911 8.024895 30 C 6.478445 6.915655 6.869998 6.947036 6.785805 31 C 9.999300 10.284443 10.206281 10.434093 10.433156 32 H 5.544819 6.156203 6.826759 6.427194 5.617213 33 H 5.554112 6.156182 6.029310 4.912693 3.902653 34 H 1.082994 2.110139 3.400626 3.841610 3.432885 35 H 3.304146 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390946 4.382294 3.706261 2.727268 37 H 5.538476 6.342277 7.177129 7.585957 7.140511 38 H 7.183941 7.806687 8.354499 8.744256 8.444203 39 H 9.205715 9.653544 9.956400 10.337906 10.192264 40 H 8.290882 8.543791 8.222150 8.238282 8.248135 41 H 5.939432 6.357679 6.162860 6.097697 5.930415 42 H 4.315985 5.255440 5.274549 4.259641 2.958277 43 H 4.670259 5.864388 6.283177 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889541 2.424051 0.000000 24 C 3.613847 2.216930 1.368220 0.000000 25 C 4.865865 3.587786 2.539872 1.475227 0.000000 26 C 6.100907 4.723386 3.020294 2.507313 1.401422 27 C 7.285677 5.975236 4.404351 3.778542 2.422139 28 C 7.450712 6.306154 5.207718 4.267535 2.792418 29 C 6.488267 5.517880 4.955791 3.765195 2.422333 30 C 5.126362 4.131494 3.774825 2.485974 1.400776 31 C 8.831514 7.726767 6.621527 5.705480 4.230375 32 H 6.297337 7.325362 9.051897 9.463121 10.891667 33 H 5.004928 6.456860 8.791490 8.601554 9.775746 34 H 2.958422 3.054223 4.257353 4.664332 6.007890 35 H 4.882097 5.286720 6.702704 6.299734 7.006816 36 H 1.085501 2.132713 4.487615 3.914821 4.949143 37 H 4.931508 3.482867 1.080120 2.213075 2.945952 38 H 6.298297 4.843637 2.718549 2.735314 2.162841 39 H 8.231101 6.870125 5.065361 4.654245 3.406312 40 H 6.949349 6.155255 5.899425 4.635146 3.406688 41 H 4.468860 3.733029 4.043193 2.677206 2.147322 42 H 2.751398 4.143587 6.476997 6.201778 7.348573 43 H 3.087652 4.117422 6.093179 6.141815 7.421078 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915070 13.234428 13.614932 12.740925 11.365921 33 H 11.059520 12.181558 12.161571 11.015700 9.766450 34 H 6.925317 8.205084 8.662657 7.960854 6.633990 35 H 8.108954 8.964945 8.855010 7.867027 6.880682 36 H 6.273095 7.337220 7.316515 6.227010 4.935320 37 H 2.908851 4.244458 5.283922 5.315319 4.317315 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083371 42 H 8.615678 9.730524 9.748909 8.657826 7.388481 43 H 8.523816 9.739702 9.983882 9.070112 7.753083 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451859 4.168925 0.000000 34 H 10.058759 5.528102 6.131024 0.000000 35 H 9.979534 7.856264 7.020174 4.186050 0.000000 36 H 8.635691 6.862987 4.858749 3.969440 5.130730 37 H 6.626179 9.746395 9.768485 4.951846 7.500165 38 H 4.586270 11.770379 11.275286 6.808653 8.466578 39 H 2.674213 14.048099 13.162797 8.982107 9.872339 40 H 2.674195 13.215013 11.195985 8.583329 8.043592 41 H 4.599858 10.737622 8.880380 6.245561 6.217067 42 H 11.057536 5.194268 2.568164 4.799992 6.248269 43 H 11.346370 4.809666 3.514631 4.755877 7.299963 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626457 2.241010 0.000000 39 H 8.338372 4.694444 2.459317 0.000000 40 H 6.546174 6.338392 4.959185 4.301994 0.000000 41 H 4.127035 4.792719 4.296606 4.958213 2.482294 42 H 2.485800 7.482437 8.850059 10.701306 8.920729 43 H 3.242064 6.968873 8.560396 10.613098 9.504540 41 42 43 41 H 0.000000 42 H 6.565549 0.000000 43 H 7.117993 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277845 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060458813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000016 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2914 1769. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000000102 -0.000000665 2 9 0.000000457 0.000001544 -0.000000032 3 9 0.000000343 0.000001421 0.000000834 4 8 0.000000462 0.000001047 -0.000001188 5 1 0.000000098 0.000001081 -0.000000977 6 7 0.000000366 0.000002299 0.000000214 7 7 0.000000047 0.000002317 -0.000000848 8 7 0.000000071 0.000001549 0.000000759 9 7 -0.000000237 -0.000000605 -0.000000611 10 7 -0.000000362 -0.000003718 0.000000430 11 6 0.000000350 0.000002158 -0.000000676 12 6 0.000000706 0.000001875 0.000000266 13 6 -0.000000072 0.000001153 0.000000154 14 6 -0.000000428 0.000000226 0.000000026 15 6 0.000000805 0.000001362 0.000000096 16 6 0.000000432 0.000000953 -0.000000180 17 6 -0.000000414 0.000001468 0.000000189 18 6 0.000000390 0.000001276 0.000000523 19 6 0.000000178 0.000001223 0.000001071 20 6 -0.000000209 0.000000829 0.000000969 21 6 0.000000504 0.000000721 -0.000000031 22 6 0.000000391 -0.000000176 0.000000074 23 6 -0.000000047 -0.000001163 -0.000000698 24 6 -0.000000338 -0.000001317 -0.000000564 25 6 -0.000000250 -0.000001712 -0.000000093 26 6 -0.000000506 -0.000002000 -0.000000351 27 6 -0.000000291 -0.000002395 -0.000000422 28 6 -0.000000328 -0.000002673 0.000000213 29 6 -0.000000421 -0.000002472 0.000000689 30 6 -0.000000090 -0.000001558 0.000000527 31 6 -0.000000606 -0.000003344 0.000000569 32 1 0.000000325 0.000002793 -0.000000809 33 1 0.000000398 0.000002005 0.000000877 34 1 0.000000053 0.000000973 -0.000000703 35 1 0.000000290 0.000000989 0.000001232 36 1 -0.000000247 0.000000110 0.000000592 37 1 -0.000000288 -0.000001056 -0.000001352 38 1 -0.000000433 -0.000001945 -0.000001133 39 1 -0.000000480 -0.000002811 -0.000000687 40 1 -0.000000345 -0.000002409 0.000001107 41 1 -0.000000218 -0.000001435 0.000000595 42 1 0.000000199 0.000000770 0.000000524 43 1 0.000000045 0.000000750 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000182 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 136 143 144 DE= 3.82D-11 DEPred=-4.54D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00009 0.00162 0.00227 0.00440 0.00543 Eigenvalues --- 0.00948 0.01131 0.01467 0.01644 0.01729 Eigenvalues --- 0.01822 0.01825 0.01947 0.02000 0.02012 Eigenvalues --- 0.02080 0.02117 0.02157 0.02169 0.02196 Eigenvalues --- 0.02201 0.02206 0.02239 0.02261 0.02352 Eigenvalues --- 0.02417 0.02541 0.02660 0.02749 0.03015 Eigenvalues --- 0.03132 0.03645 0.03971 0.05131 0.05533 Eigenvalues --- 0.05877 0.05985 0.06624 0.06670 0.07140 Eigenvalues --- 0.07441 0.08404 0.09015 0.09589 0.12046 Eigenvalues --- 0.12941 0.13515 0.15031 0.15445 0.15534 Eigenvalues --- 0.15612 0.15841 0.15952 0.16003 0.16094 Eigenvalues --- 0.16318 0.16979 0.17867 0.19318 0.20524 Eigenvalues --- 0.21706 0.21821 0.22418 0.22764 0.23254 Eigenvalues --- 0.23850 0.24360 0.24594 0.24843 0.24932 Eigenvalues --- 0.25394 0.25853 0.27045 0.27345 0.28521 Eigenvalues --- 0.29503 0.30026 0.30576 0.31871 0.32400 Eigenvalues --- 0.32868 0.33670 0.33977 0.34446 0.34825 Eigenvalues --- 0.35037 0.35120 0.35306 0.35403 0.35437 Eigenvalues --- 0.35516 0.35543 0.35717 0.35940 0.36139 Eigenvalues --- 0.36238 0.36668 0.38290 0.38631 0.41314 Eigenvalues --- 0.42536 0.43116 0.43506 0.45679 0.45933 Eigenvalues --- 0.46788 0.47075 0.47766 0.48366 0.49296 Eigenvalues --- 0.50008 0.51906 0.52085 0.52500 0.53153 Eigenvalues --- 0.54327 0.55080 0.56630 0.60313 0.61305 Eigenvalues --- 0.64373 0.67191 1.29713 Eigenvalue 1 is 9.08D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.49243 0.49202 0.46762 0.46720 -0.08698 D78 D75 D80 D77 D79 1 -0.07905 -0.07546 -0.07445 -0.06753 -0.06293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.36944150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.72370. Iteration 1 RMS(Cart)= 0.00031439 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56107 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 0.00000 -0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79966 R24 2.78133 -0.00000 -0.00000 0.00001 0.00001 2.78134 R25 2.98066 0.00000 0.00000 -0.00001 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00579 0.00000 0.00000 0.00000 0.00000 2.00580 A23 2.00201 0.00000 0.00000 0.00000 0.00001 2.00202 A24 2.11736 0.00000 -0.00000 0.00000 0.00000 2.11736 A25 2.10852 -0.00000 -0.00000 -0.00001 -0.00001 2.10852 A26 2.03196 -0.00000 0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 -0.00000 -0.00001 1.94752 A29 2.07652 0.00000 -0.00000 -0.00000 -0.00001 2.07651 A30 2.10659 -0.00000 0.00000 0.00001 0.00001 2.10660 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08540 0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 0.00000 2.10968 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00001 2.08171 A37 2.01753 0.00000 0.00000 -0.00001 -0.00001 2.01752 A38 2.06528 -0.00000 -0.00000 0.00001 0.00000 2.06528 A39 2.18090 0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15339 0.00000 0.00000 0.00001 0.00001 2.15340 A41 2.06065 0.00000 0.00000 0.00000 0.00000 2.06066 A42 2.12901 -0.00000 -0.00000 0.00001 0.00001 2.12902 A43 2.08499 0.00000 0.00000 -0.00001 -0.00001 2.08498 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 0.00000 0.00000 -0.00001 -0.00000 2.12843 A47 1.93509 -0.00000 -0.00000 0.00000 0.00000 1.93510 A48 1.94950 -0.00000 -0.00000 0.00000 0.00000 1.94950 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00000 0.00000 2.19238 A51 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 0.00000 1.93215 A53 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10001 A54 2.25102 0.00000 -0.00000 0.00001 0.00001 2.25103 A55 1.99650 0.00000 0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 -0.00001 -0.00001 2.07839 A57 2.20827 0.00000 -0.00000 0.00001 0.00001 2.20828 A58 2.11658 0.00000 -0.00000 0.00001 0.00001 2.11659 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 -0.00000 0.00001 0.00001 2.10125 A63 2.07532 0.00000 0.00000 -0.00001 -0.00001 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 -0.00001 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D2 3.13766 -0.00000 -0.00001 0.00001 0.00000 3.13766 D3 -0.00906 0.00000 0.00000 0.00001 0.00001 -0.00905 D4 3.13165 0.00000 0.00000 0.00005 0.00005 3.13171 D5 -0.89805 -0.00000 -0.00001 0.00001 0.00000 -0.89805 D6 1.64438 -0.00000 -0.00001 0.00002 0.00001 1.64439 D7 2.86393 0.00000 -0.00001 0.00002 0.00001 2.86394 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00673 D9 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D10 0.00551 0.00000 -0.00000 -0.00001 -0.00001 0.00551 D11 -3.13135 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 0.00000 0.00000 -0.00001 -0.00001 -0.00131 D13 3.13372 0.00000 0.00001 0.00001 0.00002 3.13374 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 -0.00000 0.00002 0.00001 -3.13622 D16 -0.00283 -0.00000 -0.00000 0.00001 0.00001 -0.00282 D17 3.13427 0.00000 -0.00000 0.00000 -0.00000 3.13427 D18 -3.13698 -0.00000 -0.00001 -0.00001 -0.00002 -3.13700 D19 0.00012 -0.00000 -0.00001 -0.00002 -0.00003 0.00009 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82765 D21 -2.98093 0.00000 0.00001 -0.00000 0.00001 -2.98092 D22 1.22528 0.00000 0.00001 0.00000 0.00001 1.22529 D23 2.30582 0.00000 0.00002 0.00002 0.00004 2.30586 D24 0.15255 0.00000 0.00002 0.00002 0.00004 0.15259 D25 -1.92442 0.00000 0.00002 0.00002 0.00004 -1.92438 D26 -0.00557 0.00000 0.00000 -0.00001 -0.00001 -0.00558 D27 -3.13536 0.00000 0.00001 -0.00002 -0.00001 -3.13538 D28 -0.00171 -0.00000 -0.00000 0.00002 0.00002 -0.00169 D29 -3.13783 -0.00000 -0.00001 -0.00000 -0.00001 -3.13784 D30 1.20781 -0.00000 0.00000 -0.00001 -0.00001 1.20780 D31 -1.29198 -0.00000 0.00000 -0.00002 -0.00002 -1.29200 D32 -2.59606 -0.00000 0.00000 -0.00002 -0.00001 -2.59607 D33 -2.96639 0.00000 0.00001 -0.00001 -0.00001 -2.96640 D34 0.81701 0.00000 0.00001 -0.00002 -0.00002 0.81700 D35 -0.48707 0.00000 0.00001 -0.00002 -0.00001 -0.48708 D36 -0.86411 0.00000 0.00001 -0.00001 -0.00001 -0.86412 D37 2.91928 0.00000 0.00001 -0.00002 -0.00002 2.91927 D38 1.61520 0.00000 0.00001 -0.00002 -0.00001 1.61519 D39 -0.03993 0.00000 0.00001 0.00001 0.00001 -0.03992 D40 -2.56013 0.00000 0.00000 0.00001 0.00001 -2.56012 D41 2.45095 -0.00000 0.00000 0.00001 0.00002 2.45097 D42 -0.06925 -0.00000 0.00000 0.00002 0.00002 -0.06923 D43 0.07406 0.00000 0.00000 -0.00001 -0.00001 0.07405 D44 2.66947 0.00000 0.00000 -0.00000 -0.00000 2.66946 D45 -2.39735 0.00000 0.00000 -0.00001 -0.00000 -2.39735 D46 0.19806 0.00000 0.00000 0.00000 0.00000 0.19806 D47 -2.87007 -0.00000 -0.00001 -0.00002 -0.00003 -2.87010 D48 0.28660 -0.00000 -0.00001 -0.00002 -0.00002 0.28658 D49 -0.28106 -0.00000 -0.00000 -0.00002 -0.00003 -0.28108 D50 2.87561 -0.00000 -0.00000 -0.00002 -0.00002 2.87559 D51 2.29943 -0.00000 -0.00001 -0.00003 -0.00003 2.29939 D52 -0.82709 -0.00000 -0.00000 -0.00002 -0.00003 -0.82711 D53 0.06213 -0.00000 0.00001 0.00003 0.00003 0.06216 D54 3.06653 -0.00000 0.00000 0.00002 0.00003 3.06656 D55 -2.48427 0.00000 0.00000 0.00003 0.00003 -2.48424 D56 0.52013 0.00000 -0.00000 0.00002 0.00002 0.52015 D57 1.22941 0.00000 0.00001 0.00004 0.00004 1.22945 D58 -2.04938 0.00000 0.00000 0.00003 0.00003 -2.04934 D59 -0.20650 0.00000 0.00000 0.00001 0.00001 -0.20649 D60 -2.55851 0.00000 0.00001 0.00001 0.00001 -2.55850 D61 2.32193 -0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03008 -0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 -0.00000 0.00001 0.00001 3.13397 D64 -0.21001 0.00000 0.00000 -0.00000 0.00000 -0.21001 D65 -0.02282 0.00000 -0.00000 0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00001 -0.00001 2.91639 D67 -2.83375 -0.00000 0.00000 0.00002 0.00002 -2.83374 D68 0.50800 0.00000 0.00001 0.00001 0.00002 0.50802 D69 0.50609 -0.00000 -0.00000 0.00003 0.00002 0.50611 D70 -2.43535 0.00000 0.00000 0.00002 0.00003 -2.43532 D71 -0.27035 -0.00000 0.00000 -0.00003 -0.00003 -0.27037 D72 2.65606 -0.00000 -0.00001 -0.00002 -0.00003 2.65603 D73 2.74674 -0.00000 -0.00000 -0.00001 -0.00001 2.74673 D74 -0.25209 -0.00000 0.00000 0.00000 0.00000 -0.25209 D75 -0.11272 0.00000 0.00002 0.00005 0.00006 -0.11266 D76 3.01563 0.00000 0.00001 0.00006 0.00007 3.01570 D77 1.20684 0.00000 0.00002 0.00004 0.00005 1.20690 D78 -1.94799 0.00000 0.00001 0.00005 0.00006 -1.94793 D79 -2.73002 0.00000 0.00002 0.00004 0.00006 -2.72997 D80 0.39833 0.00000 0.00001 0.00005 0.00006 0.39839 D81 0.00815 -0.00000 -0.00000 -0.00002 -0.00002 0.00813 D82 -3.13939 0.00000 0.00000 0.00001 0.00001 -3.13938 D83 -3.13247 -0.00000 -0.00000 -0.00007 -0.00007 -3.13254 D84 0.00317 0.00000 0.00000 -0.00004 -0.00003 0.00314 D85 -3.06002 0.00000 -0.00001 -0.00054 -0.00056 -3.06058 D86 0.08289 0.00000 -0.00001 -0.00054 -0.00056 0.08234 D87 0.08778 -0.00000 -0.00002 -0.00058 -0.00059 0.08719 D88 -3.05250 -0.00000 -0.00002 -0.00057 -0.00059 -3.05309 D89 -3.13543 -0.00000 -0.00000 -0.00003 -0.00004 -3.13547 D90 0.01180 -0.00000 -0.00000 -0.00007 -0.00008 0.01172 D91 0.00484 -0.00000 -0.00000 -0.00003 -0.00004 0.00481 D92 -3.13111 -0.00000 -0.00000 -0.00007 -0.00008 -3.13118 D93 3.13654 0.00000 0.00000 0.00003 0.00003 3.13657 D94 -0.00395 0.00000 0.00000 0.00002 0.00003 -0.00392 D95 -0.00377 0.00000 0.00000 0.00003 0.00003 -0.00373 D96 3.13893 0.00000 0.00000 0.00002 0.00003 3.13896 D97 -0.00247 0.00000 0.00000 0.00001 0.00002 -0.00245 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13356 0.00000 0.00000 0.00005 0.00006 3.13362 D100 -0.00533 0.00000 0.00000 0.00003 0.00004 -0.00529 D101 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D102 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13787 0.00000 0.00000 0.00003 0.00003 3.13790 D104 -0.00215 0.00000 0.00000 0.00002 0.00002 -0.00213 D105 0.00209 -0.00000 -0.00000 -0.00001 -0.00002 0.00208 D106 -3.14066 -0.00000 -0.00000 -0.00001 -0.00001 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00001 -0.00000 0.00033 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001831 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-6.242380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647180 5.300860 7.296956 2 9 0 -1.111901 7.920666 3.843044 3 9 0 3.888392 9.620358 3.883553 4 8 0 3.115411 5.624546 4.903767 5 1 0 3.257345 5.387640 3.965634 6 7 0 5.255973 7.457496 0.950072 7 7 0 4.349375 6.053466 2.457853 8 7 0 4.951158 7.088776 3.081965 9 7 0 2.054289 7.542685 8.479318 10 7 0 -0.391068 9.413574 15.446444 11 6 0 4.555416 6.320526 1.180811 12 6 0 5.483205 7.915058 2.169638 13 6 0 4.939563 7.173845 4.534370 14 6 0 3.539884 6.927077 5.063265 15 6 0 2.419463 8.005340 4.927440 16 6 0 1.063616 7.509023 4.595428 17 6 0 0.117055 8.359666 4.155195 18 6 0 0.345370 9.791018 4.256752 19 6 0 1.632950 10.179787 4.202795 20 6 0 2.658581 9.344401 4.365301 21 6 0 3.075584 7.577861 6.296610 22 6 0 2.296379 6.917799 7.364851 23 6 0 1.009347 5.522479 8.872387 24 6 0 1.323870 6.764984 9.351222 25 6 0 0.953321 7.318353 10.667572 26 6 0 0.295387 6.536235 11.626426 27 6 0 -0.053597 7.070231 12.856479 28 6 0 0.257700 8.404781 13.144143 29 6 0 0.917966 9.195813 12.197803 30 6 0 1.261282 8.651090 10.969480 31 6 0 -0.101699 8.963522 14.419430 32 1 0 4.187312 5.673286 0.398032 33 1 0 6.010960 8.818902 2.437484 34 1 0 0.834646 6.458205 4.722819 35 1 0 -0.486151 10.426893 4.555508 36 1 0 3.702749 8.371950 6.689546 37 1 0 0.445512 4.733678 9.348351 38 1 0 0.055671 5.499313 11.418046 39 1 0 -0.562278 6.461500 13.595324 40 1 0 1.156754 10.228196 12.427393 41 1 0 1.772105 9.254301 10.228609 42 1 0 5.325992 8.148837 4.820190 43 1 0 5.584931 6.391985 4.943690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138620 0.000000 3 F 5.944107 5.281432 0.000000 4 O 2.826274 4.926202 4.195813 0.000000 5 H 3.701063 5.051887 4.280287 0.977939 0.000000 6 N 7.612976 7.009539 3.892757 4.855246 4.168024 7 N 5.593316 5.935548 3.868830 2.772929 1.977183 8 N 5.646154 6.167006 2.860231 2.972019 2.558072 9 N 2.567002 5.626959 5.366722 4.194020 5.144406 10 N 9.353236 11.721231 12.331139 11.738831 12.701499 11 C 6.848706 6.462694 4.317248 4.051963 3.210997 12 C 6.916539 6.804098 2.896374 4.281163 3.816791 13 C 4.688255 6.136439 2.741158 2.421634 2.518699 14 C 3.349072 4.910730 2.960902 1.379204 1.911671 15 C 3.677668 3.695080 2.419862 2.480541 2.911953 16 C 3.537625 2.338462 3.597757 2.802890 3.115984 17 C 4.644162 1.341825 3.985739 4.126909 4.327851 18 C 5.576654 2.406868 3.566708 5.044922 5.287162 19 C 5.777366 3.573130 2.345612 4.841412 5.065528 20 C 5.095857 4.064027 1.349321 3.786286 4.021717 21 C 2.868059 4.865443 3.264245 2.399383 3.203678 22 C 1.743721 5.002523 4.685911 2.898319 3.849613 23 C 1.714039 5.961987 7.068944 4.493981 5.398880 24 C 2.543266 6.132586 6.680220 4.928496 5.885573 25 C 3.989082 7.155565 7.741884 6.384752 7.345213 26 C 4.700831 8.029828 9.075989 7.346962 8.293383 27 C 6.077139 9.115112 10.126985 8.682065 9.635382 28 C 6.764213 9.413852 10.020881 9.154234 10.116622 29 C 6.302438 8.691856 8.839141 8.413422 9.367150 30 C 4.986020 7.546629 7.619156 7.027847 7.980491 31 C 8.197763 10.675579 11.285254 10.585197 11.547812 32 H 7.361122 6.708240 5.274238 4.631738 3.697866 33 H 7.418467 7.315571 2.690491 4.966957 4.657380 34 H 2.936978 2.588792 4.475371 2.435081 2.754798 35 H 6.192160 2.679616 4.498738 6.012908 6.305218 36 H 3.745118 5.611336 3.076780 3.328994 4.064996 37 H 2.444162 6.549109 8.099202 5.260830 6.108005 38 H 4.422180 8.037838 9.404326 7.198161 8.111822 39 H 6.774823 9.876143 11.140257 9.474652 10.415067 40 H 7.130256 9.174014 8.990467 9.035202 9.972203 41 H 4.923402 7.132427 6.698686 6.582821 7.508786 42 H 5.270578 6.515623 2.260388 3.356441 3.554402 43 H 4.715326 6.956713 3.797964 2.586327 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182150 6.613867 6.142418 0.000000 10 N 15.679927 14.229041 13.668372 7.617141 0.000000 11 C 1.355258 1.320837 2.088350 7.811371 15.412428 12 C 1.322247 2.198673 1.340953 7.190841 14.595418 13 C 3.609400 2.432179 1.454941 4.901373 12.349306 14 C 4.488280 2.864724 2.437907 3.775630 11.377410 15 C 4.915829 3.692321 3.264253 3.600450 10.978691 16 C 5.555819 4.181397 4.192870 4.008387 11.112514 17 C 6.123333 5.109996 5.112292 4.808157 11.351705 18 C 6.363449 5.765187 5.467679 5.079908 11.220250 19 C 5.578295 5.239304 4.671307 5.041872 11.450038 20 C 4.687285 4.162619 3.462759 4.531720 11.493341 21 C 5.775297 4.322312 3.753788 2.410082 9.955249 22 C 7.085186 5.388923 5.041845 1.300433 8.874875 23 C 9.194629 7.251481 7.177754 2.308168 7.766596 24 C 9.301631 7.561645 7.250217 1.377878 6.863510 25 C 10.628357 8.973996 8.577694 2.459860 5.388409 26 C 11.808500 10.036464 9.746246 3.743122 4.831443 27 C 13.042394 11.338051 10.981304 4.881182 3.508997 28 C 13.212700 11.681921 11.180690 5.072626 2.595988 29 C 12.179963 10.794236 10.188461 4.225067 3.509225 30 C 10.852224 9.419754 8.846972 2.838720 4.832685 31 C 14.573825 13.090447 12.553252 6.477036 1.158032 32 H 2.151789 2.100872 3.128988 8.564556 16.168055 33 H 2.153096 3.226285 2.128819 7.334012 14.511121 34 H 5.897486 4.200858 4.476125 4.095718 11.190742 35 H 7.401924 6.849038 6.548181 5.492611 10.938388 36 H 6.015836 4.868338 4.027369 2.570678 9.722530 37 H 10.054393 8.028758 8.069382 3.351702 7.732272 38 H 11.851418 9.951284 9.797063 4.099508 5.634625 39 H 13.955158 12.179247 11.887900 5.847127 3.488653 40 H 12.498370 11.270001 10.563639 4.858481 3.489131 41 H 10.072591 8.790467 8.116058 2.463590 5.650707 42 H 3.932006 3.305298 2.070183 4.945773 12.132667 43 H 4.146385 2.796530 2.086434 5.127398 12.455939 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481678 2.537105 0.000000 14 C 4.058652 3.622938 1.516484 0.000000 15 C 4.630132 4.123122 2.682683 1.560911 0.000000 16 C 5.026410 5.057874 3.890891 2.586395 1.481514 17 C 5.718750 5.738962 4.980615 3.820034 2.454178 18 C 6.263403 5.854282 5.294646 4.365495 2.817859 19 C 5.706759 4.907870 4.480995 3.867419 2.423207 20 C 4.783595 3.852591 3.153217 2.665953 1.471823 21 C 5.471946 4.789806 2.596755 1.469774 1.577296 22 C 6.610774 6.175810 3.881186 2.616045 2.671866 23 C 8.507163 8.406348 6.082105 4.783924 4.869870 24 C 8.797503 8.378418 6.036759 4.829448 4.723204 25 C 10.196538 9.648357 7.316226 6.184793 5.964113 26 C 11.282963 10.874072 8.501304 7.331753 7.179581 27 C 12.574828 12.065591 9.705662 8.582994 8.358237 28 C 12.881607 12.164929 9.877410 8.846295 8.505703 29 C 11.952926 11.092603 8.887620 7.932418 7.518637 30 C 10.587771 9.787932 7.557952 6.561069 6.185841 31 C 14.280588 13.503623 11.239736 10.244318 9.867738 32 H 1.080353 3.137430 4.463950 4.873967 5.392523 33 H 3.152732 1.080371 2.872461 4.071847 4.445291 34 H 5.138960 5.500024 4.171091 2.766597 2.224218 35 H 7.325860 6.901804 6.326226 5.358683 3.800637 36 H 5.939827 4.879379 2.758613 2.181507 2.210485 37 H 9.279985 9.329172 7.023199 5.722596 5.843348 38 H 11.212631 10.992134 8.604735 7.386576 7.348174 39 H 13.428730 13.007959 10.624432 9.478424 9.295506 40 H 12.381696 11.370590 9.270302 8.414694 7.923687 41 H 9.910424 8.972895 6.839988 5.934795 5.484648 42 H 4.145069 2.665483 1.087028 2.177605 2.912045 43 H 3.901829 3.166301 1.093320 2.117272 3.552938 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416212 1.453001 0.000000 19 C 2.758855 2.369186 1.346074 0.000000 20 C 2.442434 2.733716 2.358431 1.332740 0.000000 21 C 2.635674 3.734939 4.063638 3.638031 2.650380 22 C 3.088520 4.138879 4.660697 4.591220 3.875163 23 C 4.716109 5.576533 6.321818 6.624537 6.135217 24 C 4.820675 5.567595 6.005662 6.185686 5.770118 25 C 6.076138 6.647911 6.897991 7.102326 6.836037 26 C 7.139428 7.692593 8.056563 8.377042 8.135995 27 C 8.347795 8.797961 9.028686 9.348798 9.199341 28 C 8.633216 8.990161 8.995279 9.218983 9.149600 29 C 7.788619 8.125524 7.983886 8.086999 8.024956 30 C 6.478575 6.915827 6.870156 6.947163 6.785891 31 C 9.999227 10.284309 10.206108 10.433979 10.433107 32 H 5.544866 6.156290 6.826855 6.427250 5.617235 33 H 5.554162 6.156260 6.029399 4.912769 3.902700 34 H 1.082994 2.110140 3.400626 3.841600 3.432884 35 H 3.304139 2.190327 1.088586 2.162419 3.331262 36 H 3.477786 4.390932 4.382263 3.706247 2.727281 37 H 5.538491 6.342282 7.177123 7.585965 7.140535 38 H 7.183524 7.806049 8.353849 8.743826 8.443996 39 H 9.205377 9.653007 9.955824 10.337517 10.192074 40 H 8.291095 8.544099 8.222459 8.238514 8.248267 41 H 5.939754 6.358138 6.163336 6.098058 5.930627 42 H 4.315985 5.255444 5.274544 4.259635 2.958273 43 H 4.670263 5.864398 6.283177 5.523995 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539881 1.475229 0.000000 26 C 6.100935 4.723407 3.020293 2.507320 1.401423 27 C 7.285694 5.975249 4.404359 3.778547 2.422140 28 C 7.450702 6.306151 5.207738 4.267540 2.792421 29 C 6.488233 5.517861 4.955817 3.765197 2.422336 30 C 5.126327 4.131474 3.774849 2.485975 1.400777 31 C 8.831499 7.726761 6.621547 5.705484 4.230376 32 H 6.297346 7.325367 9.051900 9.463124 10.891666 33 H 5.004944 6.456876 8.791502 8.601579 9.775771 34 H 2.958421 3.054214 4.257348 4.664287 6.007830 35 H 4.882046 5.286645 6.702629 6.299574 7.006598 36 H 1.085501 2.132715 4.487617 3.914835 4.949153 37 H 4.931509 3.482868 1.080120 2.213081 2.945974 38 H 6.298361 4.843683 2.718532 2.735327 2.162845 39 H 8.231131 6.870146 5.065362 4.654251 3.406313 40 H 6.949293 6.155225 5.899455 4.635147 3.406690 41 H 4.468794 3.732989 4.043221 2.677204 2.147321 42 H 2.751393 4.143586 6.476996 6.201796 7.348593 43 H 3.087640 4.117412 6.093166 6.141833 7.421105 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428145 1.399014 0.000000 30 C 2.416018 2.790840 2.407696 1.386855 0.000000 31 C 3.721595 2.455541 1.437956 2.455464 3.722564 32 H 11.915057 13.234412 13.614927 12.740935 11.365935 33 H 11.059611 12.181632 12.161580 11.015647 9.766399 34 H 6.925075 8.204875 8.662604 7.960956 6.634119 35 H 8.108384 8.964397 8.854767 7.867133 6.880846 36 H 6.273177 7.337280 7.316506 6.226931 4.935233 37 H 2.908844 4.244473 5.283966 5.315377 4.317367 38 H 1.084478 2.132794 3.385553 3.875008 3.404176 39 H 2.148891 1.084066 2.156911 3.408907 3.874884 40 H 3.874800 3.409077 2.155660 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615817 9.730637 9.748911 8.657714 7.388362 43 H 8.524028 9.739880 9.983895 9.069960 7.752912 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451860 4.168928 0.000000 34 H 10.058708 5.528133 6.131058 0.000000 35 H 9.979289 7.856376 7.020264 4.186046 0.000000 36 H 8.635676 6.862998 4.858768 3.969440 5.130671 37 H 6.626225 9.746391 9.768488 4.951865 7.500136 38 H 4.586264 11.770363 11.275444 6.808255 8.465757 39 H 2.674210 14.048074 13.162909 8.981800 9.871595 40 H 2.674195 13.215029 11.195879 8.583533 8.043953 41 H 4.599856 10.737650 8.880264 6.245855 6.217617 42 H 11.057529 5.194269 2.568162 4.799991 6.248247 43 H 11.346375 4.809664 3.514611 4.755879 7.299945 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626609 2.240940 0.000000 39 H 8.338468 4.694442 2.459309 0.000000 40 H 6.546039 6.338461 4.959184 4.301991 0.000000 41 H 4.126851 4.792779 4.296608 4.958210 2.482293 42 H 2.485797 7.482422 8.850309 10.701485 8.920527 43 H 3.242050 6.968835 8.560776 10.613377 9.504266 41 42 43 41 H 0.000000 42 H 6.565299 0.000000 43 H 7.117644 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060928167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.000433 -0.000318 0.000213 Rot= 1.000000 0.000006 -0.000003 -0.000017 Ang= 0.00 deg. B after Tr= 0.000450 -0.000334 0.000224 Rot= 1.000000 0.000007 -0.000003 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3050 2902. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 0.000000211 -0.000000196 -0.000001405 2 9 -0.000000577 0.000001358 -0.000000359 3 9 -0.000000741 0.000000929 0.000001089 4 8 0.000000000 0.000001349 0.000001329 5 1 0.000000403 0.000001567 -0.000001976 6 7 0.000000296 0.000001637 0.000000425 7 7 0.000000031 0.000002395 -0.000000225 8 7 0.000001112 0.000000637 0.000000414 9 7 -0.000000720 -0.000000727 0.000000342 10 7 -0.000000329 -0.000003929 0.000000444 11 6 0.000000639 0.000004002 -0.000001355 12 6 -0.000000622 0.000001858 -0.000000282 13 6 -0.000000036 0.000001224 0.000000020 14 6 0.000000065 -0.000000470 -0.000000673 15 6 0.000000554 0.000002720 -0.000001123 16 6 0.000000871 0.000000179 0.000000241 17 6 0.000000328 0.000001635 0.000001221 18 6 -0.000000218 0.000000675 -0.000000671 19 6 0.000001885 0.000001534 0.000001677 20 6 0.000000191 0.000000467 0.000001657 21 6 -0.000000123 0.000000122 0.000000507 22 6 -0.000000218 -0.000000586 -0.000000376 23 6 -0.000000752 -0.000000383 -0.000000781 24 6 0.000000696 -0.000000817 -0.000000476 25 6 -0.000000221 -0.000001765 -0.000000162 26 6 -0.000000431 -0.000001805 -0.000000521 27 6 -0.000000407 -0.000003463 -0.000001092 28 6 -0.000000411 -0.000002542 0.000000559 29 6 -0.000000103 -0.000002296 -0.000000102 30 6 -0.000000051 -0.000001563 0.000000300 31 6 -0.000000961 -0.000002518 0.000001268 32 1 0.000000719 0.000002612 -0.000000682 33 1 0.000000446 0.000001945 0.000000686 34 1 0.000000037 0.000001256 -0.000000757 35 1 -0.000000177 0.000001388 0.000001209 36 1 -0.000000229 -0.000000172 0.000000358 37 1 -0.000000145 -0.000001094 -0.000001443 38 1 -0.000000281 -0.000001957 -0.000001101 39 1 -0.000000515 -0.000002923 -0.000000451 40 1 -0.000000280 -0.000002208 0.000001205 41 1 -0.000000271 -0.000001583 0.000000847 42 1 0.000000002 0.000000795 0.000000458 43 1 0.000000335 0.000000713 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004002 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001294 RMS 0.000000314 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 54 55 62 63 66 68 69 70 75 76 80 81 82 84 85 87 88 89 90 91 92 93 95 98 99 107 109 112 113 116 117 118 119 120 122 123 125 127 128 129 130 132 133 136 137 141 142 143 144 145 DE= 5.32D-11 DEPred=-6.24D-12 R=-8.52D+00 Trust test=-8.52D+00 RLast= 1.18D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00021 0.00138 0.00167 0.00298 0.00533 Eigenvalues --- 0.01131 0.01175 0.01483 0.01654 0.01746 Eigenvalues --- 0.01808 0.01822 0.01930 0.01987 0.02052 Eigenvalues --- 0.02083 0.02110 0.02158 0.02172 0.02202 Eigenvalues --- 0.02206 0.02221 0.02246 0.02280 0.02334 Eigenvalues --- 0.02379 0.02555 0.02633 0.02722 0.02982 Eigenvalues --- 0.03202 0.03592 0.03926 0.05180 0.05570 Eigenvalues --- 0.05857 0.06073 0.06692 0.06757 0.07115 Eigenvalues --- 0.07416 0.08306 0.09003 0.09986 0.12224 Eigenvalues --- 0.12805 0.13344 0.15149 0.15506 0.15554 Eigenvalues --- 0.15726 0.15847 0.15996 0.16002 0.16095 Eigenvalues --- 0.16429 0.17211 0.18206 0.19583 0.20478 Eigenvalues --- 0.21712 0.22168 0.22419 0.22767 0.23301 Eigenvalues --- 0.23883 0.24345 0.24589 0.24711 0.24862 Eigenvalues --- 0.25408 0.25807 0.26647 0.27765 0.28317 Eigenvalues --- 0.29630 0.29987 0.30356 0.32326 0.32493 Eigenvalues --- 0.32837 0.33408 0.33674 0.34257 0.34783 Eigenvalues --- 0.34911 0.35118 0.35262 0.35428 0.35468 Eigenvalues --- 0.35499 0.35548 0.35751 0.35943 0.36158 Eigenvalues --- 0.36255 0.36689 0.37746 0.39370 0.41712 Eigenvalues --- 0.42485 0.42914 0.43664 0.45881 0.45933 Eigenvalues --- 0.46461 0.47533 0.48036 0.48610 0.49618 Eigenvalues --- 0.50526 0.51902 0.52261 0.53157 0.53505 Eigenvalues --- 0.54914 0.56337 0.56734 0.59378 0.62133 Eigenvalues --- 0.64290 0.66429 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.87624687D-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: 0.05284 0.94716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031925 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56107 -0.00000 -0.00000 -0.00000 -0.00001 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.04161 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00001 -0.00001 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79966 0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00001 0.00000 -0.00001 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00001 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00001 -0.00000 0.00000 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 0.00000 -0.00000 2.64831 R38 2.64709 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 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 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87031 -0.00000 -0.00000 -0.00001 -0.00001 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00001 0.00001 2.09746 A7 2.27353 -0.00000 0.00000 -0.00001 -0.00001 2.27352 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 0.00000 1.97949 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0.00001 -0.86411 D37 2.91927 -0.00000 0.00001 -0.00000 0.00001 2.91928 D38 1.61519 -0.00000 0.00001 -0.00000 0.00001 1.61520 D39 -0.03992 -0.00000 -0.00001 0.00001 -0.00001 -0.03992 D40 -2.56012 -0.00000 -0.00001 -0.00000 -0.00001 -2.56013 D41 2.45097 0.00000 -0.00002 0.00001 -0.00001 2.45096 D42 -0.06923 -0.00000 -0.00002 -0.00000 -0.00002 -0.06925 D43 0.07405 0.00000 0.00001 0.00000 0.00001 0.07406 D44 2.66946 -0.00000 0.00000 0.00001 0.00001 2.66947 D45 -2.39735 -0.00000 0.00000 0.00001 0.00001 -2.39735 D46 0.19806 -0.00000 -0.00000 0.00001 0.00001 0.19806 D47 -2.87010 0.00000 0.00003 -0.00002 0.00000 -2.87010 D48 0.28658 0.00000 0.00002 -0.00002 0.00000 0.28658 D49 -0.28108 0.00000 0.00002 -0.00002 0.00001 -0.28108 D50 2.87559 0.00000 0.00002 -0.00001 0.00001 2.87560 D51 2.29939 0.00000 0.00003 -0.00003 0.00000 2.29940 D52 -0.82711 0.00000 0.00002 -0.00002 0.00000 -0.82711 D53 0.06216 0.00000 -0.00003 0.00004 0.00001 0.06217 D54 3.06656 -0.00000 -0.00003 0.00003 0.00000 3.06656 D55 -2.48424 0.00000 -0.00003 0.00003 0.00000 -2.48424 D56 0.52015 -0.00000 -0.00002 0.00002 -0.00000 0.52015 D57 1.22945 0.00000 -0.00004 0.00004 0.00000 1.22945 D58 -2.04934 -0.00000 -0.00003 0.00003 -0.00000 -2.04935 D59 -0.20649 0.00000 -0.00001 0.00002 0.00000 -0.20649 D60 -2.55850 0.00000 -0.00001 0.00002 0.00000 -2.55850 D61 2.32194 0.00000 -0.00000 0.00000 0.00000 2.32194 D62 -0.03007 0.00000 -0.00000 0.00000 0.00000 -0.03007 D63 3.13397 -0.00000 -0.00001 0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 -0.00000 0.00001 0.00001 -0.21000 D65 -0.02282 -0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91639 0.00000 0.00000 0.00000 0.00001 2.91640 D67 -2.83374 -0.00000 -0.00002 0.00000 -0.00002 -2.83375 D68 0.50802 0.00000 -0.00002 0.00001 -0.00002 0.50800 D69 0.50611 -0.00000 -0.00002 -0.00000 -0.00003 0.50608 D70 -2.43532 -0.00000 -0.00003 0.00000 -0.00002 -2.43534 D71 -0.27037 0.00000 0.00002 0.00001 0.00003 -0.27034 D72 2.65603 -0.00000 0.00003 0.00000 0.00003 2.65606 D73 2.74673 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-0.00001 0.00003 0.00484 D92 -3.13118 0.00000 0.00007 -0.00001 0.00007 -3.13112 D93 3.13657 -0.00000 -0.00003 -0.00000 -0.00003 3.13654 D94 -0.00392 -0.00000 -0.00003 0.00000 -0.00002 -0.00395 D95 -0.00373 -0.00000 -0.00003 0.00000 -0.00003 -0.00376 D96 3.13896 -0.00000 -0.00003 0.00000 -0.00002 3.13894 D97 -0.00245 0.00000 -0.00002 0.00000 -0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13362 0.00000 -0.00005 0.00001 -0.00005 3.13357 D100 -0.00529 0.00000 -0.00003 0.00000 -0.00003 -0.00532 D101 -0.00102 -0.00000 -0.00001 0.00000 -0.00001 -0.00103 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13790 -0.00000 -0.00003 0.00000 -0.00002 3.13788 D104 -0.00213 -0.00000 -0.00002 0.00000 -0.00001 -0.00215 D105 0.00208 0.00000 0.00001 -0.00000 0.00001 0.00209 D106 -3.14067 0.00000 0.00001 -0.00000 0.00001 -3.14066 D107 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00001 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001847 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-2.051603D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646962 5.300916 7.296894 2 9 0 -1.111850 7.920926 3.842929 3 9 0 3.888545 9.620301 3.883612 4 8 0 3.115291 5.624528 4.903754 5 1 0 3.257189 5.387646 3.965606 6 7 0 5.256074 7.457434 0.950119 7 7 0 4.349251 6.053479 2.457833 8 7 0 4.951160 7.088684 3.081994 9 7 0 2.054271 7.542670 8.479325 10 7 0 -0.391065 9.413520 15.446481 11 6 0 4.555359 6.320552 1.180802 12 6 0 5.483336 7.914925 2.169706 13 6 0 4.939544 7.173718 4.534403 14 6 0 3.539842 6.927030 5.063271 15 6 0 2.419488 8.005364 4.927429 16 6 0 1.063620 7.509135 4.595373 17 6 0 0.117126 8.359846 4.155122 18 6 0 0.345527 9.791181 4.256688 19 6 0 1.633134 10.179874 4.202796 20 6 0 2.658705 9.344417 4.365322 21 6 0 3.075552 7.577828 6.296612 22 6 0 2.296295 6.917798 7.364834 23 6 0 1.009173 5.522534 8.872344 24 6 0 1.323816 6.764993 9.351218 25 6 0 0.953315 7.318344 10.667587 26 6 0 0.295913 6.536044 11.626657 27 6 0 -0.053071 7.070028 12.856716 28 6 0 0.257703 8.404747 13.144169 29 6 0 0.917460 9.195954 12.197618 30 6 0 1.260778 8.651242 10.969291 31 6 0 -0.101696 8.963482 14.419461 32 1 0 4.187195 5.673381 0.397994 33 1 0 6.011207 8.818691 2.437590 34 1 0 0.834574 6.458331 4.722745 35 1 0 -0.485970 10.427108 4.555403 36 1 0 3.702750 8.371881 6.689566 37 1 0 0.445237 4.733787 9.348280 38 1 0 0.056648 5.498982 11.418451 39 1 0 -0.561338 6.461158 13.595730 40 1 0 1.155853 10.228465 12.427049 41 1 0 1.771208 9.254585 10.228257 42 1 0 5.326029 8.148681 4.820249 43 1 0 5.584858 6.391810 4.943718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138616 0.000000 3 F 5.944096 5.281428 0.000000 4 O 2.826276 4.926207 4.195809 0.000000 5 H 3.701058 5.051837 4.280269 0.977941 0.000000 6 N 7.613003 7.009539 3.892751 4.855278 4.168061 7 N 5.593320 5.935442 3.868761 2.772938 1.977199 8 N 5.646168 6.166987 2.860214 2.972032 2.558093 9 N 2.567003 5.627039 5.366720 4.194013 5.144395 10 N 9.353226 11.721339 12.331170 11.738829 12.701492 11 C 6.848723 6.462613 4.317194 4.051989 3.211027 12 C 6.916565 6.804130 2.896401 4.281189 3.816822 13 C 4.688266 6.136435 2.741148 2.421634 2.518711 14 C 3.349077 4.910734 2.960895 1.379203 1.911665 15 C 3.677662 3.695080 2.419856 2.480541 2.911922 16 C 3.537618 2.338464 3.597753 2.802892 3.115938 17 C 4.644156 1.341826 3.985732 4.126913 4.327803 18 C 5.576654 2.406865 3.566702 5.044927 5.287119 19 C 5.777358 3.573134 2.345609 4.841416 5.065498 20 C 5.095845 4.064026 1.349319 3.786285 4.021690 21 C 2.868059 4.865451 3.264234 2.399378 3.203667 22 C 1.743719 5.002553 4.685903 2.898313 3.849602 23 C 1.714040 5.962051 7.068941 4.493979 5.398875 24 C 2.543264 6.132691 6.680219 4.928486 5.885561 25 C 3.989077 7.155696 7.741893 6.384742 7.345201 26 C 4.700822 8.030325 9.076034 7.346917 8.293351 27 C 6.077128 9.115558 10.127034 8.682027 9.635355 28 C 6.764202 9.413970 10.020903 9.154227 10.116611 29 C 6.302428 8.691642 8.839124 8.413442 9.367153 30 C 4.986012 7.546374 7.619126 7.027870 7.980496 31 C 8.197753 10.675691 11.285281 10.585193 11.547805 32 H 7.361136 6.708122 5.274172 4.631763 3.697893 33 H 7.418505 7.315662 2.690586 4.966988 4.657416 34 H 2.936976 2.588789 4.475370 2.435090 2.754757 35 H 6.192174 2.679607 4.498735 6.012920 6.305178 36 H 3.745122 5.611335 3.076760 3.328992 4.064990 37 H 2.444169 6.549143 8.099196 5.260838 6.108009 38 H 4.422167 8.038640 9.404387 7.198079 8.111766 39 H 6.774813 9.876797 11.140327 9.474598 10.415031 40 H 7.130246 9.173567 8.990427 9.035242 9.972219 41 H 4.923396 7.131837 6.698611 6.582873 7.508805 42 H 5.270585 6.515621 2.260379 3.356439 3.554410 43 H 4.715349 6.956711 3.797954 2.586326 2.717185 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184912 1.350378 0.000000 9 N 8.182161 6.613849 6.142414 0.000000 10 N 15.679955 14.229036 13.668386 7.617152 0.000000 11 C 1.355255 1.320839 2.088352 7.811367 15.412435 12 C 1.322248 2.198670 1.340953 7.190852 14.595449 13 C 3.609401 2.432186 1.454943 4.901361 12.349314 14 C 4.488296 2.864706 2.437910 3.775627 11.377422 15 C 4.915836 3.692255 3.264245 3.600477 10.978733 16 C 5.555828 4.181314 4.192859 4.008441 11.112576 17 C 6.123331 5.109892 5.112273 4.808226 11.351796 18 C 6.363431 5.765076 5.467655 5.079987 11.220368 19 C 5.578287 5.239210 4.671290 5.041914 11.450115 20 C 4.687285 4.162539 3.462746 4.531738 11.493388 21 C 5.775307 4.322289 3.753790 2.410080 9.955265 22 C 7.085201 5.388909 5.041848 1.300435 8.874883 23 C 9.194654 7.251481 7.177760 2.308170 7.766577 24 C 9.301644 7.561631 7.250211 1.377876 6.863509 25 C 10.628371 8.973981 8.577688 2.459861 5.388408 26 C 11.808498 10.036422 9.746179 3.743103 4.831445 27 C 13.042398 11.338015 10.981251 4.881171 3.508999 28 C 13.212720 11.681909 11.180694 5.072632 2.595990 29 C 12.179995 10.794247 10.188520 4.225091 3.509228 30 C 10.852253 9.419764 8.847031 2.838748 4.832689 31 C 14.573849 13.090440 12.553262 6.477046 1.158032 32 H 2.151787 2.100874 3.128990 8.564550 16.168056 33 H 2.153095 3.226284 2.128821 7.334040 14.511174 34 H 5.897506 4.200796 4.476124 4.095771 11.190793 35 H 7.401899 6.848926 6.548159 5.492719 10.938553 36 H 6.015836 4.868318 4.027369 2.570664 9.722546 37 H 10.054427 8.028771 8.069400 3.351701 7.732229 38 H 11.851394 9.951210 9.796934 4.099466 5.634632 39 H 13.955155 12.179197 11.887812 5.847109 3.488655 40 H 12.498414 11.270030 10.563742 4.858515 3.489135 41 H 10.072631 8.790500 8.116175 2.463644 5.650712 42 H 3.932000 3.305295 2.070182 4.945755 12.132675 43 H 4.146382 2.796573 2.086438 5.127382 12.455939 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481685 2.537103 0.000000 14 C 4.058651 3.622958 1.516483 0.000000 15 C 4.630091 4.123152 2.682683 1.560914 0.000000 16 C 5.026357 5.057907 3.890889 2.586398 1.481513 17 C 5.718672 5.738993 4.980609 3.820037 2.454177 18 C 6.263308 5.854307 5.294642 4.365500 2.817863 19 C 5.706682 4.907902 4.480992 3.867422 2.423209 20 C 4.783536 3.852624 3.153212 2.665951 1.471820 21 C 5.471936 4.789824 2.596759 1.469774 1.577298 22 C 6.610773 6.175828 3.881186 2.616045 2.671876 23 C 8.507179 8.406369 6.082102 4.783925 4.869886 24 C 8.797504 8.378428 6.036741 4.829442 4.723232 25 C 10.196539 9.648367 7.316207 6.184789 5.964149 26 C 11.282961 10.874033 8.501177 7.331711 7.179703 27 C 12.574828 12.065564 9.705558 8.582963 8.358349 28 C 12.881609 12.164950 9.877405 8.846299 8.505741 29 C 11.952928 11.092668 8.887714 7.932454 7.518594 30 C 10.587771 9.787996 7.558054 6.561106 6.185779 31 C 14.280593 13.503650 11.239739 10.244327 9.867778 32 H 1.080353 3.137429 4.463957 4.873962 5.392467 33 H 3.152730 1.080371 2.872459 4.071882 4.445363 34 H 5.138928 5.500061 4.171095 2.766607 2.224221 35 H 7.325758 6.901827 6.326230 5.358697 3.800649 36 H 5.939812 4.879388 2.758620 2.181507 2.210481 37 H 9.280011 9.329202 7.023209 5.722604 5.843355 38 H 11.212619 10.992043 8.604506 7.386493 7.348355 39 H 13.428730 13.007904 10.624269 9.478374 9.295663 40 H 12.381700 11.370693 9.270472 8.414755 7.923588 41 H 9.910423 8.973006 6.840200 5.934869 5.484488 42 H 4.145064 2.665477 1.087028 2.177603 2.912046 43 H 3.901856 3.166280 1.093320 2.117272 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416216 1.452998 0.000000 19 C 2.758860 2.369189 1.346075 0.000000 20 C 2.442433 2.733713 2.358431 1.332742 0.000000 21 C 2.635679 3.734945 4.063651 3.638032 2.650373 22 C 3.088541 4.138905 4.660729 4.591231 3.875164 23 C 4.716146 5.576583 6.321872 6.624562 6.135226 24 C 4.820737 5.567681 6.005755 6.185736 5.770140 25 C 6.076212 6.648018 6.898113 7.102396 6.836072 26 C 7.139695 7.692988 8.056974 8.377313 8.136138 27 C 8.348030 8.798314 9.029066 9.349051 9.199475 28 C 8.633280 8.990258 8.995400 9.219058 9.149642 29 C 7.788508 8.125353 7.983719 8.086870 8.024889 30 C 6.478434 6.915616 6.869948 6.947001 6.785802 31 C 9.999290 10.284402 10.206226 10.434054 10.433152 32 H 5.544790 6.156180 6.826727 6.427147 5.617158 33 H 5.554241 6.156350 6.029494 4.912871 3.902795 34 H 1.082994 2.110139 3.400628 3.841605 3.432885 35 H 3.304147 2.190325 1.088586 2.162419 3.331266 36 H 3.477785 4.390928 4.382266 3.706235 2.727264 37 H 5.538509 6.342306 7.177150 7.585971 7.140533 38 H 7.183947 7.806673 8.354476 8.744239 8.444211 39 H 9.205714 9.653518 9.956363 10.337880 10.192267 40 H 8.290863 8.543738 8.222082 8.238233 8.248124 41 H 5.939416 6.357635 6.162803 6.097656 5.930408 42 H 4.315985 5.255440 5.274544 4.259632 2.958269 43 H 4.670263 5.864396 6.283178 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100908 4.723389 3.020295 2.507315 1.401423 27 C 7.285677 5.975237 4.404352 3.778542 2.422139 28 C 7.450711 6.306154 5.207720 4.267537 2.792419 29 C 6.488263 5.517878 4.955792 3.765195 2.422333 30 C 5.126358 4.131493 3.774825 2.485974 1.400776 31 C 8.831513 7.726768 6.621530 5.705483 4.230377 32 H 6.297330 7.325362 9.051916 9.463126 10.891667 33 H 5.004984 6.456911 8.791534 8.601602 9.775795 34 H 2.958431 3.054239 4.257390 4.664349 6.007901 35 H 4.882073 5.286696 6.702707 6.299702 7.006765 36 H 1.085501 2.132712 4.487612 3.914819 4.949140 37 H 4.931511 3.482869 1.080120 2.213077 2.945955 38 H 6.298302 4.843642 2.718550 2.735316 2.162842 39 H 8.231102 6.870128 5.065362 4.654247 3.406312 40 H 6.949343 6.155253 5.899426 4.635147 3.406689 41 H 4.468854 3.733026 4.043193 2.677205 2.147321 42 H 2.751394 4.143582 6.476988 6.201772 7.348568 43 H 3.087650 4.117416 6.093164 6.141807 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407698 1.386855 0.000000 31 C 3.721599 2.455546 1.437958 2.455465 3.722567 32 H 11.915080 13.234433 13.614926 12.740911 11.365909 33 H 11.059567 12.181604 12.161619 11.015750 9.766501 34 H 6.925330 8.205094 8.662661 7.960853 6.633991 35 H 8.108906 8.964886 8.854936 7.866944 6.880609 36 H 6.273094 7.337217 7.316510 6.227004 4.935313 37 H 2.908854 4.244462 5.283927 5.315323 4.317318 38 H 1.084479 2.132799 3.385557 3.875010 3.404176 39 H 2.148892 1.084067 2.156913 3.408910 3.874888 40 H 3.874802 3.409080 2.155662 1.084227 2.150279 41 H 3.394478 3.874155 3.393444 2.147255 1.083371 42 H 8.615675 9.730519 9.748904 8.657820 7.388475 43 H 8.523815 9.739700 9.983881 9.070110 7.753079 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451907 4.168926 0.000000 34 H 10.058762 5.528081 6.131131 0.000000 35 H 9.979455 7.856235 7.020359 4.186052 0.000000 36 H 8.635687 6.862978 4.858798 3.969445 5.130690 37 H 6.626186 9.746419 9.768526 4.951889 7.500181 38 H 4.586272 11.770399 11.275331 6.808670 8.466539 39 H 2.674215 14.048110 13.162842 8.982118 9.872282 40 H 2.674195 13.214990 11.196036 8.583322 8.043497 41 H 4.599859 10.737601 8.880433 6.245557 6.216988 42 H 11.057531 5.194265 2.568160 4.799996 6.248256 43 H 11.346370 4.809699 3.514569 4.755886 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626459 2.241012 0.000000 39 H 8.338370 4.694448 2.459316 0.000000 40 H 6.546167 6.338397 4.959186 4.301995 0.000000 41 H 4.127028 4.792721 4.296607 4.958213 2.482295 42 H 2.485799 7.482426 8.850059 10.701304 8.920722 43 H 3.242067 6.968853 8.560398 10.613098 9.504538 41 42 43 41 H 0.000000 42 H 6.565541 0.000000 43 H 7.117989 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048562109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000418 0.000306 -0.000205 Rot= 1.000000 -0.000006 0.000003 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3184 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 0.000000178 -0.000000474 -0.000001205 2 9 0.000000442 0.000001667 -0.000000042 3 9 0.000000346 0.000001692 0.000001105 4 8 0.000000109 0.000000829 -0.000002028 5 1 0.000000141 0.000001304 -0.000000031 6 7 0.000000849 0.000003528 0.000001184 7 7 -0.000000195 0.000000648 -0.000000454 8 7 0.000000496 0.000002538 -0.000000237 9 7 0.000000067 -0.000001003 -0.000000054 10 7 -0.000000629 -0.000003267 0.000001139 11 6 0.000000148 0.000001972 0.000000531 12 6 0.000000451 0.000002176 -0.000000917 13 6 0.000000575 0.000001054 -0.000000420 14 6 -0.000000773 0.000000552 -0.000000439 15 6 0.000000113 0.000000995 0.000000503 16 6 -0.000000007 0.000001669 -0.000000040 17 6 0.000000080 -0.000000935 0.000000175 18 6 0.000000455 0.000002227 0.000000972 19 6 0.000001858 0.000000794 0.000000767 20 6 -0.000001166 0.000001182 0.000000561 21 6 0.000000234 0.000000433 -0.000000464 22 6 -0.000000308 0.000000133 -0.000000103 23 6 -0.000000181 -0.000000407 -0.000001359 24 6 -0.000000585 -0.000000990 0.000000081 25 6 -0.000000363 -0.000001651 -0.000000435 26 6 -0.000000158 -0.000002005 -0.000001022 27 6 -0.000000683 -0.000001636 0.000000297 28 6 -0.000000344 -0.000002491 0.000000411 29 6 -0.000000374 -0.000002407 0.000000858 30 6 -0.000000375 -0.000001886 0.000000780 31 6 -0.000000151 -0.000004427 -0.000001011 32 1 0.000000266 0.000002825 -0.000000597 33 1 0.000000164 0.000001673 0.000000991 34 1 0.000000256 0.000001160 -0.000000562 35 1 -0.000000169 0.000001183 0.000001316 36 1 0.000000268 -0.000000072 0.000000747 37 1 -0.000000318 -0.000001036 -0.000001237 38 1 -0.000000197 -0.000001968 -0.000001031 39 1 -0.000000391 -0.000002810 -0.000000754 40 1 -0.000000322 -0.000002629 0.000001076 41 1 -0.000000088 -0.000001427 0.000000683 42 1 0.000000244 0.000000753 0.000000587 43 1 0.000000039 0.000000534 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004427 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001350 RMS 0.000000308 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 56 58 60 67 68 69 71 75 82 84 88 89 90 91 93 94 99 100 103 111 114 116 117 118 119 120 121 122 123 124 128 129 130 131 136 137 138 141 143 144 145 146 DE= -1.41D-11 DEPred=-2.05D-10 R= 6.87D-02 Trust test= 6.87D-02 RLast= 1.15D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00029 0.00192 0.00262 0.00340 0.00582 Eigenvalues --- 0.01074 0.01192 0.01460 0.01648 0.01732 Eigenvalues --- 0.01782 0.01828 0.01955 0.02000 0.02035 Eigenvalues --- 0.02096 0.02121 0.02161 0.02173 0.02201 Eigenvalues --- 0.02207 0.02222 0.02249 0.02283 0.02346 Eigenvalues --- 0.02426 0.02553 0.02671 0.02698 0.02906 Eigenvalues --- 0.03261 0.03662 0.04033 0.05230 0.05553 Eigenvalues --- 0.05873 0.05945 0.06567 0.06703 0.07073 Eigenvalues --- 0.07401 0.08378 0.09040 0.10244 0.12241 Eigenvalues --- 0.12874 0.13718 0.15149 0.15482 0.15530 Eigenvalues --- 0.15696 0.15852 0.15968 0.16002 0.16100 Eigenvalues --- 0.16437 0.17071 0.17876 0.19525 0.20591 Eigenvalues --- 0.21816 0.22343 0.22487 0.22788 0.23141 Eigenvalues --- 0.23874 0.24334 0.24601 0.24773 0.24882 Eigenvalues --- 0.25387 0.25847 0.26434 0.27955 0.28304 Eigenvalues --- 0.29637 0.30383 0.30458 0.32031 0.32423 Eigenvalues --- 0.32972 0.33671 0.33860 0.34336 0.34822 Eigenvalues --- 0.35067 0.35088 0.35234 0.35422 0.35464 Eigenvalues --- 0.35511 0.35554 0.35754 0.35944 0.36149 Eigenvalues --- 0.36425 0.36540 0.37474 0.39283 0.41964 Eigenvalues --- 0.42599 0.43362 0.44150 0.45574 0.45944 Eigenvalues --- 0.46484 0.47240 0.48024 0.48480 0.49574 Eigenvalues --- 0.50268 0.51946 0.52470 0.52899 0.53454 Eigenvalues --- 0.54282 0.55697 0.56600 0.60703 0.61433 Eigenvalues --- 0.64320 0.67623 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.66840425D-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: 0.61419 0.38581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012562 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 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.04161 -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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00001 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 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0.00001 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00001 2.09745 A7 2.27352 0.00000 0.00000 0.00000 0.00001 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000714 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.200349D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647018 5.300910 7.296911 2 9 0 -1.111859 7.920812 3.842918 3 9 0 3.888496 9.620329 3.883613 4 8 0 3.115328 5.624542 4.903762 5 1 0 3.257260 5.387643 3.965625 6 7 0 5.256024 7.457461 0.950112 7 7 0 4.349326 6.053457 2.457856 8 7 0 4.951162 7.088720 3.081995 9 7 0 2.054267 7.542684 8.479325 10 7 0 -0.391023 9.413516 15.446496 11 6 0 4.555399 6.320527 1.180820 12 6 0 5.483264 7.914989 2.169688 13 6 0 4.939548 7.173769 4.534402 14 6 0 3.539851 6.927053 5.063273 15 6 0 2.419471 8.005364 4.927431 16 6 0 1.063618 7.509096 4.595382 17 6 0 0.117104 8.359770 4.155108 18 6 0 0.345467 9.791115 4.256647 19 6 0 1.633065 10.179842 4.202752 20 6 0 2.658655 9.344415 4.365305 21 6 0 3.075552 7.577850 6.296612 22 6 0 2.296310 6.917810 7.364840 23 6 0 1.009213 5.522527 8.872355 24 6 0 1.323823 6.764999 9.351220 25 6 0 0.953313 7.318351 10.667587 26 6 0 0.295711 6.536117 11.626573 27 6 0 -0.053263 7.070099 12.856636 28 6 0 0.257721 8.404749 13.144176 29 6 0 0.917671 9.195892 12.197708 30 6 0 1.260976 8.651183 10.969377 31 6 0 -0.101667 8.963477 14.419473 32 1 0 4.187275 5.673317 0.398027 33 1 0 6.011068 8.818798 2.437555 34 1 0 0.834601 6.458288 4.722774 35 1 0 -0.486048 10.427024 4.555350 36 1 0 3.702740 8.371914 6.689562 37 1 0 0.445311 4.733762 9.348300 38 1 0 0.056270 5.499110 11.418296 39 1 0 -0.561685 6.461279 13.595585 40 1 0 1.156222 10.228351 12.427206 41 1 0 1.771556 9.254478 10.228406 42 1 0 5.326015 8.148740 4.820242 43 1 0 5.584876 6.391875 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138615 0.000000 3 F 5.944091 5.281436 0.000000 4 O 2.826276 4.926192 4.195809 0.000000 5 H 3.701063 5.051852 4.280283 0.977940 0.000000 6 N 7.612982 7.009491 3.892758 4.855257 4.168036 7 N 5.593322 5.935483 3.868815 2.772936 1.977191 8 N 5.646163 6.166977 2.860227 2.972026 2.558079 9 N 2.567003 5.627042 5.366710 4.194016 5.144402 10 N 9.353228 11.721382 12.331153 11.738827 12.701497 11 C 6.848713 6.462623 4.317238 4.051974 3.211008 12 C 6.916546 6.804072 2.896379 4.281172 3.816800 13 C 4.688263 6.136428 2.741149 2.421633 2.518699 14 C 3.349074 4.910726 2.960893 1.379202 1.911667 15 C 3.677661 3.695080 2.419856 2.480543 2.911946 16 C 3.537612 2.338464 3.597757 2.802884 3.115963 17 C 4.644157 1.341826 3.985739 4.126901 4.327820 18 C 5.576665 2.406866 3.566703 5.044920 5.287135 19 C 5.777369 3.573136 2.345607 4.841413 5.065512 20 C 5.095847 4.064027 1.349320 3.786283 4.021706 21 C 2.868059 4.865455 3.264226 2.399380 3.203673 22 C 1.743720 5.002556 4.685895 2.898316 3.849610 23 C 1.714040 5.962043 7.068932 4.493980 5.398880 24 C 2.543265 6.132687 6.680209 4.928490 5.885569 25 C 3.989079 7.155698 7.741880 6.384745 7.345209 26 C 4.700823 8.030189 9.076007 7.346931 8.293364 27 C 6.077131 9.115451 10.127007 8.682039 9.635367 28 C 6.764205 9.413998 10.020888 9.154229 10.116619 29 C 6.302432 8.691798 8.839125 8.413435 9.367157 30 C 4.986017 7.546536 7.619131 7.027863 7.980500 31 C 8.197755 10.675728 11.285265 10.585193 11.547810 32 H 7.361127 6.708154 5.274228 4.631749 3.697877 33 H 7.418478 7.315567 2.690511 4.966967 4.657390 34 H 2.936959 2.588790 4.475374 2.435078 2.754784 35 H 6.192186 2.679607 4.498736 6.012914 6.305196 36 H 3.745121 5.611349 3.076751 3.328992 4.064991 37 H 2.444167 6.549145 8.099189 5.260836 6.108011 38 H 4.422169 8.038378 9.404353 7.198106 8.111786 39 H 6.774815 9.876611 11.140292 9.474616 10.415045 40 H 7.130251 9.173818 8.990439 9.035229 9.972220 41 H 4.923401 7.132126 6.698633 6.582856 7.508805 42 H 5.270583 6.515622 2.260378 3.356439 3.554402 43 H 4.715341 6.956701 3.797954 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182149 6.613862 6.142414 0.000000 10 N 15.679938 14.229043 13.668377 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412436 12 C 1.322247 2.198672 1.340954 7.190838 14.595427 13 C 3.609401 2.432180 1.454941 4.901363 12.349302 14 C 4.488283 2.864720 2.437909 3.775628 11.377416 15 C 4.915822 3.692301 3.264251 3.600471 10.978729 16 C 5.555802 4.181361 4.192858 4.008432 11.112582 17 C 6.123289 5.109937 5.112266 4.808231 11.351829 18 C 6.363387 5.765121 5.467648 5.080005 11.220415 19 C 5.578249 5.239255 4.671285 5.041933 11.450151 20 C 4.687267 4.162587 3.462750 4.531741 11.493394 21 C 5.775294 4.322305 3.753788 2.410082 9.955260 22 C 7.085186 5.388921 5.041846 1.300434 8.874879 23 C 9.194635 7.251485 7.177757 2.308169 7.766582 24 C 9.301631 7.561642 7.250212 1.377877 6.863507 25 C 10.628358 8.973992 8.577688 2.459861 5.388407 26 C 11.808489 10.036440 9.746200 3.743110 4.831443 27 C 13.042388 11.338032 10.981267 4.881175 3.508998 28 C 13.212706 11.681920 11.180690 5.072630 2.595989 29 C 12.179979 10.794252 10.188497 4.225083 3.509225 30 C 10.852237 9.419770 8.847009 2.838739 4.832686 31 C 14.573834 13.090448 12.553255 6.477042 1.158032 32 H 2.151788 2.100872 3.128989 8.564556 16.168065 33 H 2.153095 3.226284 2.128820 7.334011 14.511134 34 H 5.897484 4.200838 4.476123 4.095750 11.190788 35 H 7.401854 6.848972 6.548153 5.492740 10.938614 36 H 6.015830 4.868331 4.027367 2.570668 9.722537 37 H 10.054405 8.028769 8.069392 3.351700 7.732241 38 H 11.851391 9.951237 9.796976 4.099480 5.634629 39 H 13.955146 12.179218 11.887840 5.847116 3.488653 40 H 12.498396 11.270031 10.563704 4.858504 3.489131 41 H 10.072614 8.790500 8.116132 2.463626 5.650708 42 H 3.932006 3.305298 2.070184 4.945758 12.132661 43 H 4.146387 2.796539 2.086434 5.127384 12.455922 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622942 1.516485 0.000000 15 C 4.630114 4.123123 2.682687 1.560916 0.000000 16 C 5.026377 5.057867 3.890886 2.586392 1.481512 17 C 5.718685 5.738938 4.980606 3.820031 2.454177 18 C 6.263323 5.854247 5.294641 4.365499 2.817863 19 C 5.706699 4.907845 4.480993 3.867423 2.423210 20 C 4.783563 3.852585 3.153216 2.665952 1.471819 21 C 5.471940 4.789807 2.596757 1.469774 1.577297 22 C 6.610773 6.175812 3.881185 2.616044 2.671873 23 C 8.507170 8.406352 6.082102 4.783923 4.869880 24 C 8.797504 8.378415 6.036746 4.829444 4.723225 25 C 10.196539 9.648353 7.316210 6.184790 5.964142 26 C 11.282959 10.874037 8.501219 7.331724 7.179662 27 C 12.574827 12.065564 9.705590 8.582973 8.358314 28 C 12.881611 12.164932 9.877400 8.846296 8.505738 29 C 11.952933 11.092635 8.887674 7.932441 7.518623 30 C 10.587777 9.787963 7.558012 6.561094 6.185814 31 C 14.280594 13.503630 11.239730 10.244323 9.867774 32 H 1.080353 3.137429 4.463952 4.873965 5.392502 33 H 3.152731 1.080371 2.872463 4.071856 4.445304 34 H 5.138945 5.500028 4.171090 2.766597 2.224218 35 H 7.325774 6.901768 6.326231 5.358698 3.800648 36 H 5.939819 4.879376 2.758616 2.181506 2.210484 37 H 9.279998 9.329182 7.023205 5.722600 5.843352 38 H 11.212618 10.992065 8.604585 7.386520 7.348289 39 H 13.428728 13.007913 10.624323 9.478390 9.295611 40 H 12.381708 11.370648 9.270404 8.414735 7.923641 41 H 9.910432 8.972957 6.840118 5.934844 5.484562 42 H 4.145069 2.665484 1.087028 2.177605 2.912051 43 H 3.901836 3.166300 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442432 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734951 4.063664 3.638046 2.650378 22 C 3.088535 4.138910 4.660744 4.591247 3.875166 23 C 4.716133 5.576578 6.321879 6.624572 6.135225 24 C 4.820724 5.567679 6.005767 6.185750 5.770140 25 C 6.076201 6.648021 6.898130 7.102414 6.836072 26 C 7.139609 7.692880 8.056879 8.377253 8.136096 27 C 8.347961 8.798231 9.028994 9.349006 9.199441 28 C 8.633282 8.990281 8.995437 9.219089 9.149647 29 C 7.788578 8.125481 7.983869 8.086982 8.024938 30 C 6.478512 6.915752 6.870105 6.947119 6.785856 31 C 9.999294 10.284431 10.206270 10.434089 10.433158 32 H 5.544827 6.156215 6.826763 6.427183 5.617200 33 H 5.554170 6.156258 6.029389 4.912766 3.902712 34 H 1.082994 2.110138 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382292 3.706262 2.727277 37 H 5.538502 6.342310 7.177166 7.585987 7.140535 38 H 7.183798 7.806471 8.354290 8.744119 8.444138 39 H 9.205606 9.653374 9.956229 10.337792 10.192209 40 H 8.290983 8.543944 8.222319 8.238409 8.248206 41 H 5.939571 6.357883 6.163085 6.097868 5.930514 42 H 4.315986 5.255444 5.274551 4.259642 2.958278 43 H 4.670257 5.864389 6.283177 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539875 1.475228 0.000000 26 C 6.100919 4.723395 3.020293 2.507316 1.401423 27 C 7.285685 5.975241 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207725 4.267537 2.792419 29 C 6.488255 5.517873 4.955801 3.765195 2.422334 30 C 5.126349 4.131487 3.774834 2.485975 1.400777 31 C 8.831509 7.726765 6.621534 5.705481 4.230375 32 H 6.297339 7.325366 9.051909 9.463128 10.891672 33 H 5.004951 6.456881 8.791507 8.601577 9.775769 34 H 2.958419 3.054221 4.257365 4.664324 6.007878 35 H 4.882088 5.286713 6.702717 6.299716 7.006786 36 H 1.085501 2.132712 4.487613 3.914824 4.949144 37 H 4.931510 3.482868 1.080120 2.213078 2.945960 38 H 6.298323 4.843655 2.718541 2.735319 2.162843 39 H 8.231113 6.870134 5.065360 4.654247 3.406312 40 H 6.949329 6.155245 5.899436 4.635147 3.406689 41 H 4.468836 3.733015 4.043204 2.677205 2.147321 42 H 2.751394 4.143583 6.476989 6.201777 7.348572 43 H 3.087647 4.117414 6.093163 6.141812 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915072 13.234428 13.614935 12.740931 11.365929 33 H 11.059566 12.181597 12.161586 11.015693 9.766445 34 H 6.925236 8.205018 8.662650 7.960905 6.634050 35 H 8.108791 8.964797 8.854983 7.867131 6.880802 36 H 6.273123 7.337239 7.316508 6.226976 4.935283 37 H 2.908847 4.244463 5.283939 5.315341 4.317335 38 H 1.084479 2.132797 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393442 2.147255 1.083371 42 H 8.615721 9.730556 9.748899 8.657773 7.388427 43 H 8.523884 9.739756 9.983874 9.070043 7.753008 31 32 33 34 35 31 C 0.000000 32 H 15.027346 0.000000 33 H 13.451870 4.168926 0.000000 34 H 10.058754 5.528114 6.131073 0.000000 35 H 9.979511 7.856272 7.020254 4.186049 0.000000 36 H 8.635681 6.862988 4.858770 3.969438 5.130719 37 H 6.626196 9.746406 9.768498 4.951870 7.500201 38 H 4.586267 11.770382 11.275356 6.808512 8.466314 39 H 2.674211 14.048097 13.162849 8.982004 9.872117 40 H 2.674194 13.215021 11.195959 8.583419 8.043795 41 H 4.599857 10.737633 8.880352 6.245682 6.217331 42 H 11.057521 5.194269 2.568165 4.799993 6.248265 43 H 11.346357 4.809672 3.514607 4.755875 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626513 2.240981 0.000000 39 H 8.338405 4.694442 2.459314 0.000000 40 H 6.546119 6.338419 4.959184 4.301993 0.000000 41 H 4.126961 4.792743 4.296607 4.958212 2.482294 42 H 2.485797 7.482422 8.850145 10.701363 8.920642 43 H 3.242061 6.968844 8.560529 10.613190 9.504425 41 42 43 41 H 0.000000 42 H 6.565446 0.000000 43 H 7.117852 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047470737 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000138 -0.000101 0.000067 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2722 1267. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000181 -0.000001110 2 9 0.000000269 0.000001457 -0.000000063 3 9 0.000000316 0.000001237 0.000001037 4 8 0.000000039 0.000000787 -0.000000601 5 1 0.000000124 0.000001322 -0.000000989 6 7 0.000000426 0.000002532 -0.000000019 7 7 0.000000322 0.000001997 -0.000000359 8 7 0.000000125 0.000001492 -0.000000232 9 7 -0.000000031 -0.000000672 0.000000050 10 7 -0.000000501 -0.000003763 0.000000513 11 6 0.000000318 0.000002493 -0.000000264 12 6 0.000000266 0.000001935 0.000000598 13 6 0.000000212 0.000000891 -0.000000074 14 6 0.000000310 0.000000851 -0.000000394 15 6 0.000000196 0.000000670 0.000000131 16 6 -0.000000106 0.000001092 -0.000000090 17 6 0.000000324 0.000001475 0.000000181 18 6 0.000000280 0.000000965 0.000001010 19 6 -0.000000136 0.000001394 0.000001090 20 6 0.000000481 0.000001128 0.000000821 21 6 -0.000000195 0.000000098 0.000000259 22 6 -0.000000124 -0.000000202 -0.000000297 23 6 -0.000000267 -0.000000857 -0.000001064 24 6 -0.000000064 -0.000000943 -0.000000530 25 6 -0.000000268 -0.000001589 -0.000000141 26 6 -0.000000385 -0.000002060 -0.000000627 27 6 -0.000000418 -0.000002714 -0.000000452 28 6 -0.000000399 -0.000002803 0.000000124 29 6 -0.000000240 -0.000002190 0.000000500 30 6 -0.000000207 -0.000001787 0.000000321 31 6 -0.000000591 -0.000002961 0.000000939 32 1 0.000000405 0.000002818 -0.000000733 33 1 0.000000343 0.000001914 0.000000769 34 1 0.000000111 0.000000958 -0.000000566 35 1 0.000000319 0.000001130 0.000000963 36 1 0.000000054 0.000000091 0.000000397 37 1 -0.000000236 -0.000001038 -0.000001415 38 1 -0.000000330 -0.000001907 -0.000001058 39 1 -0.000000491 -0.000002888 -0.000000645 40 1 -0.000000286 -0.000002358 0.000001103 41 1 -0.000000171 -0.000001445 0.000000702 42 1 0.000000112 0.000000855 0.000000441 43 1 0.000000154 0.000000777 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003763 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000068 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 146 147 DE= -8.64D-11 DEPred=-1.20D-10 R= 7.20D-01 Trust test= 7.20D-01 RLast= 4.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00026 0.00182 0.00254 0.00313 0.00544 Eigenvalues --- 0.01081 0.01170 0.01429 0.01633 0.01740 Eigenvalues --- 0.01757 0.01829 0.01964 0.02002 0.02030 Eigenvalues --- 0.02096 0.02119 0.02139 0.02163 0.02178 Eigenvalues --- 0.02204 0.02209 0.02220 0.02263 0.02328 Eigenvalues --- 0.02430 0.02571 0.02675 0.02699 0.02951 Eigenvalues --- 0.03236 0.03621 0.03924 0.05158 0.05466 Eigenvalues --- 0.05864 0.05995 0.06455 0.06693 0.06997 Eigenvalues --- 0.07388 0.08316 0.09070 0.10124 0.11982 Eigenvalues --- 0.12896 0.14132 0.15200 0.15512 0.15536 Eigenvalues --- 0.15749 0.15842 0.16001 0.16030 0.16102 Eigenvalues --- 0.16517 0.17156 0.18102 0.19525 0.20531 Eigenvalues --- 0.21796 0.22175 0.22431 0.22769 0.23135 Eigenvalues --- 0.23898 0.24393 0.24607 0.24889 0.24977 Eigenvalues --- 0.25431 0.25945 0.26410 0.27769 0.28013 Eigenvalues --- 0.29600 0.29798 0.30419 0.31856 0.32441 Eigenvalues --- 0.32831 0.33541 0.33914 0.34382 0.34799 Eigenvalues --- 0.35029 0.35117 0.35268 0.35424 0.35460 Eigenvalues --- 0.35511 0.35556 0.35738 0.35942 0.36142 Eigenvalues --- 0.36301 0.36651 0.37941 0.38878 0.41771 Eigenvalues --- 0.42542 0.43387 0.43922 0.45914 0.45973 Eigenvalues --- 0.47170 0.47277 0.47880 0.48736 0.49703 Eigenvalues --- 0.50306 0.51967 0.52319 0.53118 0.53391 Eigenvalues --- 0.54756 0.56334 0.56574 0.59608 0.61695 Eigenvalues --- 0.64353 0.67779 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.62133155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52097 0.47903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 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0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.410206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646957 5.300928 7.296890 2 9 0 -1.111841 7.920861 3.842878 3 9 0 3.888534 9.620326 3.883642 4 8 0 3.115306 5.624538 4.903760 5 1 0 3.257240 5.387640 3.965623 6 7 0 5.256024 7.457452 0.950122 7 7 0 4.349321 6.053444 2.457861 8 7 0 4.951163 7.088702 3.082003 9 7 0 2.054268 7.542679 8.479328 10 7 0 -0.391014 9.413503 15.446507 11 6 0 4.555394 6.320520 1.180827 12 6 0 5.483267 7.914973 2.169700 13 6 0 4.939547 7.173744 4.534410 14 6 0 3.539845 6.927044 5.063276 15 6 0 2.419479 8.005370 4.927431 16 6 0 1.063622 7.509119 4.595367 17 6 0 0.117123 8.359804 4.155083 18 6 0 0.345501 9.791146 4.256629 19 6 0 1.633103 10.179860 4.202750 20 6 0 2.658683 9.344421 4.365314 21 6 0 3.075546 7.577842 6.296613 22 6 0 2.296291 6.917811 7.364836 23 6 0 1.009160 5.522546 8.872337 24 6 0 1.323807 6.765003 9.351216 25 6 0 0.953311 7.318349 10.667590 26 6 0 0.295818 6.536078 11.626620 27 6 0 -0.053153 7.070056 12.856685 28 6 0 0.257727 8.404740 13.144183 29 6 0 0.917574 9.195919 12.197673 30 6 0 1.260876 8.651213 10.969339 31 6 0 -0.101659 8.963466 14.419482 32 1 0 4.187266 5.673315 0.398030 33 1 0 6.011074 8.818779 2.437571 34 1 0 0.834591 6.458313 4.722755 35 1 0 -0.486012 10.427063 4.555321 36 1 0 3.702742 8.371898 6.689568 37 1 0 0.445227 4.733796 9.348271 38 1 0 0.056470 5.499042 11.418378 39 1 0 -0.561490 6.461208 13.595669 40 1 0 1.156047 10.228403 12.427140 41 1 0 1.771377 9.254535 10.228336 42 1 0 5.326024 8.148710 4.820256 43 1 0 5.584865 6.391841 4.943728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944083 5.281438 0.000000 4 O 2.826278 4.926189 4.195812 0.000000 5 H 3.701064 5.051845 4.280290 0.977940 0.000000 6 N 7.612977 7.009457 3.892762 4.855254 4.168033 7 N 5.593322 5.935470 3.868827 2.772936 1.977190 8 N 5.646165 6.166963 2.860232 2.972026 2.558079 9 N 2.567004 5.627072 5.366701 4.194014 5.144402 10 N 9.353226 11.721423 12.331145 11.738827 12.701497 11 C 6.848708 6.462597 4.317248 4.051972 3.211006 12 C 6.916544 6.804043 2.896377 4.281170 3.816798 13 C 4.688271 6.136424 2.741148 2.421634 2.518699 14 C 3.349076 4.910725 2.960893 1.379202 1.911667 15 C 3.677653 3.695080 2.419856 2.480543 2.911946 16 C 3.537599 2.338463 3.597760 2.802883 3.115960 17 C 4.644143 1.341826 3.985741 4.126899 4.327816 18 C 5.576650 2.406865 3.566704 5.044920 5.287133 19 C 5.777358 3.573136 2.345608 4.841414 5.065513 20 C 5.095837 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865458 3.264218 2.399379 3.203672 22 C 1.743720 5.002565 4.685887 2.898316 3.849609 23 C 1.714040 5.962048 7.068923 4.493981 5.398880 24 C 2.543265 6.132714 6.680199 4.928489 5.885568 25 C 3.989078 7.155736 7.741871 6.384744 7.345208 26 C 4.700822 8.030303 9.076007 7.346922 8.293359 27 C 6.077130 9.115558 10.127007 8.682032 9.635362 28 C 6.764203 9.414039 10.020880 9.154227 10.116617 29 C 6.302430 8.691772 8.839108 8.413439 9.367159 30 C 4.986015 7.546499 7.619112 7.027868 7.980502 31 C 8.197753 10.675769 11.285257 10.585192 11.547810 32 H 7.361121 6.708127 5.274242 4.631746 3.697874 33 H 7.418475 7.315536 2.690498 4.966964 4.657388 34 H 2.936946 2.588789 4.475377 2.435077 2.754780 35 H 6.192174 2.679606 4.498736 6.012914 6.305193 36 H 3.745122 5.611353 3.076737 3.328990 4.064990 37 H 2.444168 6.549137 8.099179 5.260839 6.108014 38 H 4.422167 8.038554 9.404357 7.198089 8.111775 39 H 6.774814 9.876761 11.140296 9.474605 10.415039 40 H 7.130249 9.173746 8.990416 9.035237 9.972224 41 H 4.923399 7.132020 6.698604 6.582867 7.508811 42 H 5.270589 6.515619 2.260371 3.356440 3.554401 43 H 4.715356 6.956698 3.797952 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613860 6.142411 0.000000 10 N 15.679934 14.229044 13.668376 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412434 12 C 1.322247 2.198672 1.340954 7.190830 14.595423 13 C 3.609400 2.432179 1.454941 4.901359 12.349301 14 C 4.488278 2.864718 2.437907 3.775627 11.377417 15 C 4.915810 3.692300 3.264247 3.600477 10.978737 16 C 5.555782 4.181356 4.192850 4.008448 11.112599 17 C 6.123260 5.109928 5.112254 4.808255 11.351860 18 C 6.363360 5.765116 5.467639 5.080027 11.220447 19 C 5.578230 5.239254 4.671280 5.041946 11.450171 20 C 4.687256 4.162590 3.462747 4.531744 11.493401 21 C 5.775288 4.322304 3.753787 2.410081 9.955262 22 C 7.085180 5.388920 5.041845 1.300434 8.874880 23 C 9.194629 7.251485 7.177757 2.308169 7.766578 24 C 9.301624 7.561640 7.250209 1.377876 6.863507 25 C 10.628352 8.973990 8.577685 2.459861 5.388407 26 C 11.808479 10.036432 9.746184 3.743106 4.831444 27 C 13.042380 11.338025 10.981253 4.881173 3.508998 28 C 13.212701 11.681918 11.180687 5.072631 2.595989 29 C 12.179976 10.794256 10.188505 4.225088 3.509226 30 C 10.852234 9.419774 8.847018 2.838745 4.832686 31 C 14.573830 13.090448 12.553254 6.477043 1.158032 32 H 2.151788 2.100872 3.128988 8.564553 16.168064 33 H 2.153095 3.226285 2.128820 7.334001 14.511128 34 H 5.897466 4.200832 4.476116 4.095766 11.190805 35 H 7.401826 6.848965 6.548144 5.492770 10.938658 36 H 6.015824 4.868330 4.027365 2.570663 9.722538 37 H 10.054401 8.028771 8.069396 3.351700 7.732233 38 H 11.851376 9.951221 9.796947 4.099471 5.634631 39 H 13.955136 12.179207 11.887820 5.847112 3.488654 40 H 12.498396 11.270039 10.563721 4.858511 3.489131 41 H 10.072613 8.790509 8.116153 2.463637 5.650709 42 H 3.932007 3.305298 2.070184 4.945752 12.132660 43 H 4.146390 2.796535 2.086435 5.127379 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058648 3.622938 1.516485 0.000000 15 C 4.630108 4.123112 2.682687 1.560917 0.000000 16 C 5.026363 5.057850 3.890885 2.586393 1.481512 17 C 5.718665 5.738913 4.980602 3.820031 2.454177 18 C 6.263306 5.854224 5.294640 4.365500 2.817863 19 C 5.706690 4.907827 4.480993 3.867426 2.423212 20 C 4.783560 3.852572 3.153216 2.665954 1.471819 21 C 5.471936 4.789801 2.596759 1.469773 1.577296 22 C 6.610769 6.175806 3.881187 2.616044 2.671873 23 C 8.507166 8.406348 6.082105 4.783924 4.869877 24 C 8.797499 8.378408 6.036743 4.829443 4.723228 25 C 10.196535 9.648346 7.316206 6.184788 5.964148 26 C 11.282954 10.874020 8.501192 7.331715 7.179686 27 C 12.574823 12.065549 9.705568 8.582966 8.358336 28 C 12.881608 12.164926 9.877398 8.846296 8.505745 29 C 11.952931 11.092638 8.887691 7.932448 7.518613 30 C 10.587774 9.787966 7.558031 6.561101 6.185801 31 C 14.280592 13.503625 11.239729 10.244324 9.867782 32 H 1.080353 3.137429 4.463951 4.873962 5.392497 33 H 3.152731 1.080371 2.872464 4.071850 4.445289 34 H 5.138931 5.500012 4.171088 2.766597 2.224218 35 H 7.325754 6.901744 6.326232 5.358701 3.800649 36 H 5.939815 4.879371 2.758616 2.181505 2.210483 37 H 9.279995 9.329181 7.023212 5.722602 5.843346 38 H 11.212609 10.992038 8.604538 7.386502 7.348325 39 H 13.428723 13.007893 10.624289 9.478380 9.295642 40 H 12.381707 11.370658 9.270436 8.414746 7.923621 41 H 9.910430 8.972969 6.840159 5.934858 5.484528 42 H 4.145069 2.665484 1.087028 2.177605 2.912051 43 H 3.901835 3.166305 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734954 4.063667 3.638049 2.650376 22 C 3.088539 4.138917 4.660750 4.591249 3.875164 23 C 4.716132 5.576580 6.321879 6.624569 6.135219 24 C 4.820737 5.567699 6.005784 6.185759 5.770140 25 C 6.076219 6.648051 6.898157 7.102430 6.836076 26 C 7.139667 7.692969 8.056966 8.377310 8.136122 27 C 8.348013 8.798313 9.029076 9.349060 9.199466 28 C 8.633299 8.990312 8.995468 9.219107 9.149653 29 C 7.788560 8.125457 7.983842 8.086959 8.024921 30 C 6.478488 6.915719 6.870068 6.947089 6.785835 31 C 9.999312 10.284462 10.206302 10.434109 10.433164 32 H 5.544814 6.156195 6.826747 6.427176 5.617199 33 H 5.554150 6.156230 6.029361 4.912741 3.902694 34 H 1.082994 2.110138 3.400626 3.841606 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390948 4.382297 3.706264 2.727273 37 H 5.538494 6.342302 7.177155 7.585977 7.140526 38 H 7.183887 7.806605 8.354420 8.744204 8.444179 39 H 9.205679 9.653489 9.956344 10.337869 10.192246 40 H 8.290941 8.543883 8.222252 8.238357 8.248174 41 H 5.939506 6.357790 6.162983 6.097789 5.930466 42 H 4.315985 5.255441 5.274550 4.259642 2.958278 43 H 4.670257 5.864388 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401423 27 C 7.285681 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792418 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400777 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297335 7.325362 9.051904 9.463124 10.891669 33 H 5.004944 6.456875 8.791503 8.601568 9.775759 34 H 2.958421 3.054226 4.257366 4.664338 6.007896 35 H 4.882094 5.286722 6.702720 6.299741 7.006824 36 H 1.085501 2.132711 4.487613 3.914820 4.949140 37 H 4.931510 3.482868 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718546 2.735316 2.162842 39 H 8.231106 6.870130 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899431 4.635147 3.406689 41 H 4.468848 3.733022 4.043198 2.677205 2.147322 42 H 2.751395 4.143583 6.476991 6.201773 7.348566 43 H 3.087650 4.117417 6.093170 6.141810 7.421072 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915072 13.234429 13.614932 12.740926 11.365923 33 H 11.059543 12.181577 12.161578 11.015697 9.766449 34 H 6.925293 8.205068 8.662668 7.960890 6.634029 35 H 8.108902 8.964904 8.855026 7.867103 6.880762 36 H 6.273105 7.337225 7.316507 6.226989 4.935298 37 H 2.908851 4.244462 5.283931 5.315330 4.317325 38 H 1.084479 2.132799 3.385556 3.875009 3.404176 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615692 9.730531 9.748895 8.657792 7.388448 43 H 8.523841 9.739719 9.983869 9.070071 7.753040 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058771 5.528100 6.131056 0.000000 35 H 9.979555 7.856253 7.020226 4.186049 0.000000 36 H 8.635681 6.862985 4.858763 3.969439 5.130728 37 H 6.626188 9.746403 9.768496 4.951865 7.500191 38 H 4.586269 11.770383 11.275321 6.808600 8.466476 39 H 2.674212 14.048100 13.162822 8.982074 9.872264 40 H 2.674195 13.215013 11.195973 8.583382 8.043715 41 H 4.599858 10.737624 8.880368 6.245626 6.217212 42 H 11.057518 5.194269 2.568166 4.799991 6.248267 43 H 11.346353 4.809670 3.514613 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626480 2.240998 0.000000 39 H 8.338383 4.694445 2.459316 0.000000 40 H 6.546143 6.338406 4.959185 4.301994 0.000000 41 H 4.126996 4.792730 4.296607 4.958213 2.482295 42 H 2.485797 7.482428 8.850093 10.701325 8.920679 43 H 3.242063 6.968859 8.560452 10.613132 9.504477 41 42 43 41 H 0.000000 42 H 6.565493 0.000000 43 H 7.117921 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4049601200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000098 0.000072 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2460 1695. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2484 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000085 -0.000001052 2 9 0.000000050 0.000001361 -0.000000098 3 9 0.000000138 0.000001271 0.000001009 4 8 0.000000095 0.000000970 -0.000000631 5 1 0.000000147 0.000001145 -0.000001163 6 7 0.000000232 0.000002389 0.000000105 7 7 0.000000349 0.000001968 -0.000000604 8 7 0.000000176 0.000001546 0.000000153 9 7 -0.000000268 -0.000000782 0.000000032 10 7 -0.000000490 -0.000003747 0.000000529 11 6 0.000000426 0.000002539 -0.000000566 12 6 0.000000441 0.000001897 0.000000481 13 6 -0.000000090 0.000000943 0.000000152 14 6 0.000000153 0.000001026 -0.000000057 15 6 -0.000000045 0.000000887 -0.000000083 16 6 0.000000347 0.000000901 -0.000000089 17 6 0.000000280 0.000001597 0.000000243 18 6 0.000000314 0.000000981 0.000000757 19 6 0.000000309 0.000001370 0.000001155 20 6 0.000000283 0.000001026 0.000000813 21 6 0.000000236 0.000000216 0.000000272 22 6 0.000000083 -0.000000302 -0.000000333 23 6 -0.000000058 -0.000000752 -0.000000849 24 6 -0.000000237 -0.000001007 -0.000000413 25 6 -0.000000233 -0.000001583 -0.000000198 26 6 -0.000000265 -0.000001882 -0.000000643 27 6 -0.000000335 -0.000002471 -0.000000441 28 6 -0.000000382 -0.000002705 0.000000210 29 6 -0.000000386 -0.000002419 0.000000740 30 6 -0.000000297 -0.000001984 0.000000306 31 6 -0.000000498 -0.000003138 0.000000595 32 1 0.000000384 0.000002827 -0.000000758 33 1 0.000000341 0.000001907 0.000000754 34 1 0.000000084 0.000000964 -0.000000603 35 1 0.000000236 0.000001171 0.000001097 36 1 -0.000000010 0.000000103 0.000000412 37 1 -0.000000270 -0.000001041 -0.000001365 38 1 -0.000000427 -0.000001961 -0.000001098 39 1 -0.000000527 -0.000002850 -0.000000664 40 1 -0.000000282 -0.000002395 0.000001124 41 1 -0.000000152 -0.000001451 0.000000683 42 1 0.000000162 0.000000815 0.000000441 43 1 0.000000148 0.000000735 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 146 148 DE= 6.82D-12 DEPred=-1.41D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00014 0.00179 0.00268 0.00290 0.00569 Eigenvalues --- 0.01078 0.01173 0.01475 0.01640 0.01731 Eigenvalues --- 0.01755 0.01827 0.01925 0.02005 0.02035 Eigenvalues --- 0.02096 0.02126 0.02163 0.02165 0.02184 Eigenvalues --- 0.02204 0.02210 0.02220 0.02269 0.02321 Eigenvalues --- 0.02416 0.02555 0.02667 0.02703 0.02907 Eigenvalues --- 0.03272 0.03671 0.03943 0.05143 0.05513 Eigenvalues --- 0.05892 0.05922 0.06459 0.06674 0.07051 Eigenvalues --- 0.07396 0.08337 0.09078 0.10235 0.12025 Eigenvalues --- 0.12869 0.14171 0.15273 0.15500 0.15521 Eigenvalues --- 0.15713 0.15839 0.15989 0.16002 0.16104 Eigenvalues --- 0.16443 0.17062 0.17931 0.19488 0.20461 Eigenvalues --- 0.21789 0.22329 0.22455 0.22792 0.23105 Eigenvalues --- 0.23915 0.24346 0.24614 0.24848 0.25007 Eigenvalues --- 0.25431 0.25945 0.26398 0.27952 0.28071 Eigenvalues --- 0.29704 0.30359 0.30457 0.31829 0.32463 Eigenvalues --- 0.32956 0.33597 0.33812 0.34395 0.34783 Eigenvalues --- 0.35073 0.35161 0.35292 0.35424 0.35443 Eigenvalues --- 0.35541 0.35567 0.35727 0.35940 0.36165 Eigenvalues --- 0.36281 0.36518 0.37759 0.39140 0.42265 Eigenvalues --- 0.42680 0.43335 0.44521 0.45879 0.45978 Eigenvalues --- 0.46836 0.47002 0.48049 0.48661 0.49627 Eigenvalues --- 0.50516 0.51971 0.52303 0.53059 0.53456 Eigenvalues --- 0.54735 0.56513 0.57304 0.60710 0.62028 Eigenvalues --- 0.64431 0.69422 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.02399470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29926 0.70074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62077 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 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 0.000049 0.000004 NO Predicted change in Energy=-2.563617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646992 5.300917 7.296902 2 9 0 -1.111849 7.920818 3.842896 3 9 0 3.888508 9.620331 3.883631 4 8 0 3.115327 5.624538 4.903765 5 1 0 3.257258 5.387640 3.965628 6 7 0 5.256016 7.457465 0.950116 7 7 0 4.349326 6.053455 2.457861 8 7 0 4.951162 7.088717 3.081999 9 7 0 2.054270 7.542681 8.479326 10 7 0 -0.391017 9.413514 15.446501 11 6 0 4.555394 6.320530 1.180825 12 6 0 5.483260 7.914990 2.169693 13 6 0 4.939550 7.173763 4.534406 14 6 0 3.539852 6.927049 5.063276 15 6 0 2.419474 8.005362 4.927430 16 6 0 1.063621 7.509097 4.595373 17 6 0 0.117112 8.359773 4.155094 18 6 0 0.345476 9.791117 4.256638 19 6 0 1.633074 10.179845 4.202753 20 6 0 2.658663 9.344415 4.365311 21 6 0 3.075549 7.577846 6.296613 22 6 0 2.296304 6.917809 7.364838 23 6 0 1.009189 5.522535 8.872346 24 6 0 1.323816 6.765000 9.351218 25 6 0 0.953313 7.318350 10.667588 26 6 0 0.295738 6.536108 11.626585 27 6 0 -0.053234 7.070089 12.856649 28 6 0 0.257726 8.404747 13.144179 29 6 0 0.917652 9.195898 12.197700 30 6 0 1.260955 8.651190 10.969368 31 6 0 -0.101660 8.963476 14.419477 32 1 0 4.187268 5.673321 0.398030 33 1 0 6.011062 8.818800 2.437561 34 1 0 0.834602 6.458289 4.722762 35 1 0 -0.486041 10.427026 4.555333 36 1 0 3.702737 8.371910 6.689564 37 1 0 0.445275 4.733777 9.348286 38 1 0 0.056319 5.499094 11.418317 39 1 0 -0.561635 6.461263 13.595607 40 1 0 1.156186 10.228363 12.427191 41 1 0 1.771517 9.254490 10.228389 42 1 0 5.326017 8.148733 4.820248 43 1 0 5.584878 6.391868 4.943723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138603 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826277 4.926192 4.195813 0.000000 5 H 3.701063 5.051846 4.280289 0.977940 0.000000 6 N 7.612978 7.009464 3.892760 4.855256 4.168035 7 N 5.593321 5.935470 3.868822 2.772935 1.977191 8 N 5.646164 6.166966 2.860231 2.972026 2.558080 9 N 2.567003 5.627059 5.366701 4.194014 5.144401 10 N 9.353229 11.721407 12.331141 11.738827 12.701496 11 C 6.848708 6.462599 4.317244 4.051972 3.211007 12 C 6.916545 6.804051 2.896378 4.281171 3.816800 13 C 4.688269 6.136425 2.741148 2.421634 2.518700 14 C 3.349075 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480543 2.911943 16 C 3.537603 2.338463 3.597759 2.802885 3.115959 17 C 4.644146 1.341826 3.985740 4.126901 4.327816 18 C 5.576651 2.406865 3.566704 5.044921 5.287132 19 C 5.777360 3.573137 2.345608 4.841416 5.065513 20 C 5.095839 4.064026 1.349320 3.786285 4.021707 21 C 2.868058 4.865456 3.264220 2.399379 3.203671 22 C 1.743720 5.002561 4.685888 2.898315 3.849608 23 C 1.714040 5.962042 7.068924 4.493980 5.398879 24 C 2.543265 6.132699 6.680199 4.928489 5.885567 25 C 3.989079 7.155717 7.741870 6.384744 7.345208 26 C 4.700824 8.030227 9.075999 7.346928 8.293362 27 C 6.077131 9.115490 10.126999 8.682037 9.635364 28 C 6.764205 9.414021 10.020877 9.154227 10.116617 29 C 6.302432 8.691805 8.839110 8.413435 9.367156 30 C 4.986016 7.546539 7.619116 7.027863 7.980499 31 C 8.197756 10.675753 11.285253 10.585192 11.547809 32 H 7.361122 6.708128 5.274236 4.631747 3.697876 33 H 7.418477 7.315545 2.690503 4.966966 4.657390 34 H 2.936951 2.588789 4.475377 2.435079 2.754778 35 H 6.192174 2.679605 4.498736 6.012915 6.305192 36 H 3.745122 5.611350 3.076739 3.328991 4.064990 37 H 2.444167 6.549137 8.099180 5.260837 6.108011 38 H 4.422169 8.038431 9.404347 7.198101 8.111782 39 H 6.774815 9.876660 11.140285 9.474612 10.415043 40 H 7.130251 9.173814 8.990422 9.035229 9.972219 41 H 4.923400 7.132111 6.698615 6.582857 7.508804 42 H 5.270588 6.515619 2.260373 3.356439 3.554402 43 H 4.715355 6.956700 3.797953 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613859 6.142411 0.000000 10 N 15.679932 14.229041 13.668374 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412431 12 C 1.322247 2.198672 1.340954 7.190832 14.595421 13 C 3.609400 2.432179 1.454941 4.901361 12.349301 14 C 4.488279 2.864717 2.437907 3.775627 11.377416 15 C 4.915810 3.692295 3.264245 3.600475 10.978734 16 C 5.555784 4.181352 4.192850 4.008442 11.112594 17 C 6.123266 5.109926 5.112256 4.808243 11.351847 18 C 6.363366 5.765113 5.467640 5.080013 11.220429 19 C 5.578235 5.239252 4.671281 5.041936 11.450155 20 C 4.687257 4.162586 3.462747 4.531739 11.493393 21 C 5.775288 4.322302 3.753786 2.410080 9.955260 22 C 7.085181 5.388918 5.041845 1.300434 8.874880 23 C 9.194630 7.251484 7.177757 2.308169 7.766582 24 C 9.301624 7.561639 7.250209 1.377876 6.863508 25 C 10.628352 8.973989 8.577685 2.459861 5.388408 26 C 11.808482 10.036436 9.746194 3.743108 4.831444 27 C 13.042381 11.338028 10.981261 4.881174 3.508998 28 C 13.212699 11.681917 11.180686 5.072630 2.595989 29 C 12.179971 10.794249 10.188495 4.225084 3.509227 30 C 10.852230 9.419767 8.847007 2.838740 4.832687 31 C 14.573827 13.090446 12.553252 6.477043 1.158032 32 H 2.151788 2.100872 3.128988 8.564551 16.168061 33 H 2.153095 3.226285 2.128820 7.334004 14.511127 34 H 5.897467 4.200828 4.476116 4.095762 11.190802 35 H 7.401832 6.848963 6.548145 5.492754 10.938636 36 H 6.015825 4.868329 4.027366 2.570664 9.722535 37 H 10.054401 8.028769 8.069394 3.351700 7.732240 38 H 11.851383 9.951231 9.796968 4.099477 5.634630 39 H 13.955140 12.179214 11.887833 5.847114 3.488654 40 H 12.498389 11.270029 10.563703 4.858506 3.489132 41 H 10.072606 8.790498 8.116133 2.463628 5.650710 42 H 3.932006 3.305297 2.070183 4.945754 12.132658 43 H 4.146389 2.796538 2.086435 5.127383 12.455922 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058647 3.622939 1.516485 0.000000 15 C 4.630104 4.123113 2.682686 1.560916 0.000000 16 C 5.026361 5.057853 3.890885 2.586394 1.481512 17 C 5.718666 5.738919 4.980603 3.820032 2.454177 18 C 6.263307 5.854230 5.294640 4.365500 2.817863 19 C 5.706691 4.907833 4.480994 3.867426 2.423212 20 C 4.783558 3.852576 3.153216 2.665954 1.471819 21 C 5.471935 4.789802 2.596759 1.469773 1.577297 22 C 6.610768 6.175807 3.881187 2.616044 2.671873 23 C 8.507165 8.406349 6.082106 4.783924 4.869877 24 C 8.797498 8.378409 6.036745 4.829443 4.723226 25 C 10.196534 9.648347 7.316208 6.184788 5.964145 26 C 11.282954 10.874029 8.501212 7.331721 7.179669 27 C 12.574822 12.065556 9.705584 8.582971 8.358321 28 C 12.881606 12.164925 9.877398 8.846295 8.505741 29 C 11.952927 11.092630 8.887676 7.932441 7.518622 30 C 10.587770 9.787958 7.558015 6.561094 6.185812 31 C 14.280589 13.503624 11.239729 10.244323 9.867779 32 H 1.080353 3.137429 4.463951 4.873961 5.392492 33 H 3.152731 1.080371 2.872463 4.071852 4.445293 34 H 5.138929 5.500015 4.171089 2.766598 2.224218 35 H 7.325755 6.901750 6.326231 5.358700 3.800649 36 H 5.939814 4.879372 2.758617 2.181506 2.210483 37 H 9.279994 9.329181 7.023210 5.722601 5.843347 38 H 11.212612 10.992055 8.604573 7.386515 7.348299 39 H 13.428723 13.007905 10.624314 9.478387 9.295620 40 H 12.381701 11.370643 9.270409 8.414736 7.923638 41 H 9.910425 8.972953 6.840125 5.934846 5.484555 42 H 4.145068 2.665484 1.087028 2.177605 2.912050 43 H 3.901837 3.166302 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332742 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650375 22 C 3.088538 4.138912 4.660744 4.591246 3.875163 23 C 4.716130 5.576575 6.321872 6.624565 6.135217 24 C 4.820730 5.567687 6.005770 6.185749 5.770136 25 C 6.076211 6.648035 6.898138 7.102416 6.836070 26 C 7.139628 7.692908 8.056902 8.377265 8.136099 27 C 8.347980 8.798258 9.029016 9.349017 9.199443 28 C 8.633293 8.990297 8.995449 9.219092 9.149645 29 C 7.788580 8.125484 7.983867 8.086975 8.024930 30 C 6.478513 6.915752 6.870100 6.947110 6.785847 31 C 9.999306 10.284448 10.206283 10.434093 10.433156 32 H 5.544811 6.156194 6.826746 6.427175 5.617195 33 H 5.554155 6.156238 6.029370 4.912751 3.902700 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727272 37 H 5.538496 6.342302 7.177153 7.585976 7.140526 38 H 7.183824 7.806509 8.354323 8.744137 8.444144 39 H 9.205630 9.653410 9.956260 10.337809 10.192215 40 H 8.290980 8.543938 8.222309 8.238395 8.248194 41 H 5.939561 6.357868 6.163065 6.097847 5.930498 42 H 4.315984 5.255441 5.274549 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401423 27 C 7.285683 5.975240 4.404354 3.778544 2.422139 28 C 7.450709 6.306153 5.207725 4.267537 2.792419 29 C 6.488255 5.517874 4.955800 3.765196 2.422334 30 C 5.126349 4.131487 3.774833 2.485975 1.400777 31 C 8.831509 7.726766 6.621535 5.705482 4.230376 32 H 6.297334 7.325361 9.051903 9.463123 10.891666 33 H 5.004946 6.456877 8.791504 8.601571 9.775761 34 H 2.958422 3.054226 4.257366 4.664333 6.007890 35 H 4.882091 5.286716 6.702712 6.299725 7.006801 36 H 1.085501 2.132712 4.487613 3.914821 4.949140 37 H 4.931509 3.482868 1.080120 2.213078 2.945960 38 H 6.298318 4.843652 2.718543 2.735318 2.162842 39 H 8.231111 6.870133 5.065362 4.654248 3.406312 40 H 6.949330 6.155246 5.899435 4.635147 3.406689 41 H 4.468837 3.733016 4.043202 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201775 7.348568 43 H 3.087651 4.117419 6.093172 6.141815 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790842 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915069 13.234425 13.614930 12.740925 11.365922 33 H 11.059556 12.181587 12.161578 11.015686 9.766439 34 H 6.925258 8.205039 8.662664 7.960911 6.634054 35 H 8.108824 8.964830 8.855003 7.867134 6.880802 36 H 6.273116 7.337233 7.316504 6.226975 4.935283 37 H 2.908849 4.244464 5.283938 5.315339 4.317333 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615712 9.730547 9.748895 8.657774 7.388428 43 H 8.523876 9.739748 9.983873 9.070048 7.753015 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058769 5.528097 6.131060 0.000000 35 H 9.979532 7.856252 7.020235 4.186049 0.000000 36 H 8.635678 6.862984 4.858766 3.969440 5.130722 37 H 6.626196 9.746402 9.768497 4.951867 7.500189 38 H 4.586269 11.770378 11.275344 6.808541 8.466357 39 H 2.674212 14.048095 13.162838 8.982030 9.872160 40 H 2.674195 13.215013 11.195954 8.583420 8.043788 41 H 4.599858 10.737625 8.880348 6.245677 6.217312 42 H 11.057517 5.194268 2.568165 4.799991 6.248265 43 H 11.346356 4.809672 3.514610 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626502 2.240987 0.000000 39 H 8.338397 4.694444 2.459315 0.000000 40 H 6.546121 6.338416 4.959185 4.301993 0.000000 41 H 4.126966 4.792739 4.296607 4.958212 2.482295 42 H 2.485797 7.482426 8.850131 10.701352 8.920646 43 H 3.242065 6.968857 8.560512 10.613178 9.504436 41 42 43 41 H 0.000000 42 H 6.565453 0.000000 43 H 7.117867 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052090828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000070 -0.000052 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2278. 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 3.33D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000103 -0.000001045 2 9 0.000000105 0.000001397 -0.000000088 3 9 0.000000189 0.000001269 0.000001027 4 8 0.000000052 0.000000901 -0.000000793 5 1 0.000000154 0.000001194 -0.000000997 6 7 0.000000271 0.000002445 0.000000169 7 7 0.000000286 0.000001888 -0.000000609 8 7 0.000000277 0.000001586 0.000000109 9 7 -0.000000170 -0.000000758 0.000000037 10 7 -0.000000532 -0.000003655 0.000000681 11 6 0.000000419 0.000002493 -0.000000563 12 6 0.000000388 0.000002014 0.000000362 13 6 0.000000024 0.000000974 0.000000115 14 6 0.000000115 0.000000930 -0.000000083 15 6 -0.000000014 0.000000918 0.000000167 16 6 0.000000369 0.000000941 -0.000000099 17 6 0.000000213 0.000001385 0.000000185 18 6 0.000000231 0.000001204 0.000000784 19 6 0.000000475 0.000001105 0.000001142 20 6 0.000000165 0.000001165 0.000000721 21 6 0.000000193 0.000000264 0.000000114 22 6 0.000000024 -0.000000253 -0.000000365 23 6 -0.000000124 -0.000000758 -0.000000856 24 6 -0.000000266 -0.000001085 -0.000000388 25 6 -0.000000229 -0.000001633 -0.000000229 26 6 -0.000000318 -0.000001947 -0.000000561 27 6 -0.000000345 -0.000002401 -0.000000351 28 6 -0.000000410 -0.000002597 0.000000327 29 6 -0.000000419 -0.000002437 0.000000777 30 6 -0.000000287 -0.000001793 0.000000428 31 6 -0.000000370 -0.000003407 0.000000101 32 1 0.000000383 0.000002815 -0.000000712 33 1 0.000000344 0.000001851 0.000000782 34 1 0.000000103 0.000001001 -0.000000590 35 1 0.000000206 0.000001157 0.000001121 36 1 0.000000020 0.000000063 0.000000429 37 1 -0.000000267 -0.000001027 -0.000001368 38 1 -0.000000400 -0.000001958 -0.000001076 39 1 -0.000000482 -0.000002862 -0.000000702 40 1 -0.000000303 -0.000002419 0.000001079 41 1 -0.000000190 -0.000001448 0.000000703 42 1 0.000000184 0.000000812 0.000000452 43 1 0.000000081 0.000000765 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000053 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 149 DE= -6.37D-12 DEPred=-2.56D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00016 0.00179 0.00235 0.00321 0.00543 Eigenvalues --- 0.01047 0.01233 0.01440 0.01651 0.01759 Eigenvalues --- 0.01784 0.01828 0.01935 0.01990 0.02026 Eigenvalues --- 0.02094 0.02107 0.02156 0.02170 0.02191 Eigenvalues --- 0.02205 0.02212 0.02222 0.02259 0.02309 Eigenvalues --- 0.02414 0.02568 0.02667 0.02707 0.02927 Eigenvalues --- 0.03234 0.03517 0.03862 0.05108 0.05489 Eigenvalues --- 0.05872 0.05947 0.06488 0.06675 0.07018 Eigenvalues --- 0.07382 0.08296 0.09018 0.10341 0.12268 Eigenvalues --- 0.12843 0.13572 0.15060 0.15483 0.15541 Eigenvalues --- 0.15736 0.15832 0.16001 0.16048 0.16099 Eigenvalues --- 0.16491 0.17074 0.18003 0.19347 0.20496 Eigenvalues --- 0.21792 0.22241 0.22461 0.22831 0.23138 Eigenvalues --- 0.23916 0.24359 0.24593 0.24849 0.24991 Eigenvalues --- 0.25364 0.25978 0.26565 0.28023 0.28216 Eigenvalues --- 0.29562 0.30271 0.30449 0.32064 0.32309 Eigenvalues --- 0.32896 0.33732 0.33898 0.34408 0.34789 Eigenvalues --- 0.35054 0.35122 0.35266 0.35402 0.35437 Eigenvalues --- 0.35488 0.35565 0.35723 0.35935 0.36158 Eigenvalues --- 0.36397 0.36553 0.37425 0.39342 0.41548 Eigenvalues --- 0.42483 0.43284 0.43324 0.45899 0.45907 Eigenvalues --- 0.46982 0.47257 0.47803 0.48837 0.49410 Eigenvalues --- 0.49910 0.51731 0.52267 0.52777 0.53138 Eigenvalues --- 0.55014 0.55295 0.56553 0.60475 0.61263 Eigenvalues --- 0.64330 0.67494 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.63934896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78989 0.21011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 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0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 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 0.000014 0.000004 NO Predicted change in Energy=-4.984577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646984 5.300922 7.296899 2 9 0 -1.111854 7.920834 3.842895 3 9 0 3.888510 9.620328 3.883622 4 8 0 3.115317 5.624543 4.903762 5 1 0 3.257254 5.387642 3.965625 6 7 0 5.256029 7.457453 0.950119 7 7 0 4.349333 6.053446 2.457861 8 7 0 4.951164 7.088711 3.082001 9 7 0 2.054265 7.542683 8.479326 10 7 0 -0.391009 9.413505 15.446507 11 6 0 4.555407 6.320518 1.180826 12 6 0 5.483266 7.914982 2.169695 13 6 0 4.939546 7.173760 4.534408 14 6 0 3.539846 6.927052 5.063274 15 6 0 2.419471 8.005368 4.927427 16 6 0 1.063617 7.509106 4.595371 17 6 0 0.117110 8.359786 4.155092 18 6 0 0.345480 9.791129 4.256633 19 6 0 1.633079 10.179851 4.202746 20 6 0 2.658665 9.344418 4.365305 21 6 0 3.075544 7.577850 6.296611 22 6 0 2.296298 6.917813 7.364837 23 6 0 1.009185 5.522539 8.872346 24 6 0 1.323813 6.765002 9.351218 25 6 0 0.953312 7.318350 10.667589 26 6 0 0.295758 6.536100 11.626594 27 6 0 -0.053212 7.070079 12.856659 28 6 0 0.257728 8.404742 13.144183 29 6 0 0.917632 9.195901 12.197697 30 6 0 1.260934 8.651195 10.969363 31 6 0 -0.101655 8.963468 14.419482 32 1 0 4.187286 5.673307 0.398031 33 1 0 6.011066 8.818793 2.437563 34 1 0 0.834594 6.458299 4.722762 35 1 0 -0.486035 10.427042 4.555329 36 1 0 3.702733 8.371912 6.689563 37 1 0 0.445268 4.733781 9.348285 38 1 0 0.056354 5.499081 11.418331 39 1 0 -0.561597 6.461246 13.595623 40 1 0 1.156151 10.228370 12.427182 41 1 0 1.771479 9.254503 10.228378 42 1 0 5.326016 8.148730 4.820249 43 1 0 5.584870 6.391863 4.943729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944086 5.281437 0.000000 4 O 2.826277 4.926192 4.195809 0.000000 5 H 3.701064 5.051853 4.280285 0.977940 0.000000 6 N 7.612979 7.009480 3.892759 4.855255 4.168033 7 N 5.593323 5.935488 3.868823 2.772937 1.977191 8 N 5.646164 6.166975 2.860230 2.972025 2.558078 9 N 2.567003 5.627059 5.366708 4.194015 5.144403 10 N 9.353227 11.721412 12.331155 11.738826 12.701497 11 C 6.848712 6.462621 4.317245 4.051974 3.211007 12 C 6.916544 6.804060 2.896376 4.281169 3.816797 13 C 4.688267 6.136428 2.741148 2.421633 2.518698 14 C 3.349075 4.910727 2.960892 1.379202 1.911668 15 C 3.677657 3.695079 2.419855 2.480542 2.911946 16 C 3.537604 2.338464 3.597758 2.802884 3.115964 17 C 4.644148 1.341826 3.985739 4.126900 4.327821 18 C 5.576655 2.406866 3.566703 5.044920 5.287136 19 C 5.777363 3.573137 2.345607 4.841413 5.065514 20 C 5.095841 4.064027 1.349320 3.786283 4.021707 21 C 2.868058 4.865456 3.264222 2.399379 3.203674 22 C 1.743720 5.002561 4.685892 2.898316 3.849610 23 C 1.714040 5.962046 7.068929 4.493980 5.398881 24 C 2.543265 6.132703 6.680207 4.928489 5.885569 25 C 3.989078 7.155721 7.741879 6.384744 7.345209 26 C 4.700823 8.030244 9.076010 7.346927 8.293362 27 C 6.077130 9.115506 10.127010 8.682035 9.635365 28 C 6.764204 9.414026 10.020889 9.154227 10.116619 29 C 6.302431 8.691796 8.839123 8.413437 9.367159 30 C 4.986016 7.546528 7.619127 7.027865 7.980502 31 C 8.197754 10.675757 11.285266 10.585191 11.547810 32 H 7.361127 6.708155 5.274237 4.631749 3.697877 33 H 7.418475 7.315550 2.690500 4.966964 4.657387 34 H 2.936951 2.588790 4.475375 2.435079 2.754785 35 H 6.192178 2.679606 4.498735 6.012914 6.305197 36 H 3.745123 5.611349 3.076745 3.328991 4.064992 37 H 2.444167 6.549141 8.099185 5.260837 6.108013 38 H 4.422168 8.038459 9.404357 7.198097 8.111781 39 H 6.774814 9.876684 11.140297 9.474610 10.415042 40 H 7.130250 9.173797 8.990435 9.035232 9.972223 41 H 4.923400 7.132088 6.698626 6.582861 7.508809 42 H 5.270587 6.515622 2.260375 3.356439 3.554401 43 H 4.715348 6.956701 3.797953 2.586323 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182147 6.613864 6.142413 0.000000 10 N 15.679938 14.229046 13.668376 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412439 12 C 1.322247 2.198672 1.340954 7.190834 14.595424 13 C 3.609401 2.432180 1.454941 4.901360 12.349299 14 C 4.488280 2.864722 2.437909 3.775627 11.377416 15 C 4.915817 3.692305 3.264250 3.600477 10.978738 16 C 5.555794 4.181366 4.192857 4.008443 11.112598 17 C 6.123279 5.109942 5.112264 4.808246 11.351853 18 C 6.363377 5.765127 5.467646 5.080019 11.220441 19 C 5.578243 5.239262 4.671285 5.041943 11.450170 20 C 4.687263 4.162595 3.462750 4.531746 11.493404 21 C 5.775292 4.322308 3.753789 2.410081 9.955261 22 C 7.085184 5.388923 5.041846 1.300434 8.874880 23 C 9.194632 7.251487 7.177757 2.308169 7.766580 24 C 9.301628 7.561643 7.250210 1.377876 6.863507 25 C 10.628356 8.973994 8.577686 2.459861 5.388407 26 C 11.808485 10.036438 9.746192 3.743108 4.831443 27 C 13.042385 11.338031 10.981260 4.881174 3.508998 28 C 13.212705 11.681922 11.180689 5.072631 2.595989 29 C 12.179980 10.794257 10.188501 4.225085 3.509225 30 C 10.852238 9.419775 8.847013 2.838742 4.832686 31 C 14.573833 13.090451 12.553254 6.477042 1.158032 32 H 2.151787 2.100873 3.128989 8.564559 16.168070 33 H 2.153095 3.226285 2.128820 7.334005 14.511129 34 H 5.897477 4.200842 4.476122 4.095762 11.190802 35 H 7.401844 6.848977 6.548151 5.492759 10.938649 36 H 6.015828 4.868334 4.027367 2.570666 9.722537 37 H 10.054402 8.028772 8.069393 3.351700 7.732237 38 H 11.851384 9.951231 9.796963 4.099476 5.634630 39 H 13.955142 12.179215 11.887830 5.847113 3.488654 40 H 12.498399 11.270038 10.563712 4.858507 3.489131 41 H 10.072615 8.790508 8.116142 2.463631 5.650708 42 H 3.932006 3.305298 2.070183 4.945755 12.132658 43 H 4.146389 2.796536 2.086434 5.127378 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058652 3.622939 1.516484 0.000000 15 C 4.630115 4.123117 2.682687 1.560916 0.000000 16 C 5.026376 5.057859 3.890886 2.586393 1.481512 17 C 5.718685 5.738927 4.980605 3.820032 2.454176 18 C 6.263323 5.854236 5.294641 4.365499 2.817863 19 C 5.706702 4.907837 4.480993 3.867424 2.423211 20 C 4.783567 3.852579 3.153216 2.665952 1.471819 21 C 5.471941 4.789804 2.596758 1.469774 1.577298 22 C 6.610774 6.175808 3.881185 2.616044 2.671874 23 C 8.507170 8.406349 6.082103 4.783924 4.869880 24 C 8.797504 8.378411 6.036743 4.829443 4.723230 25 C 10.196540 9.648349 7.316206 6.184789 5.964149 26 C 11.282959 10.874028 8.501205 7.331720 7.179676 27 C 12.574828 12.065556 9.705578 8.582970 8.358328 28 C 12.881613 12.164929 9.877397 8.846296 8.505746 29 C 11.952936 11.092636 8.887679 7.932444 7.518624 30 C 10.587779 9.787964 7.558018 6.561097 6.185813 31 C 14.280597 13.503627 11.239727 10.244323 9.867783 32 H 1.080353 3.137429 4.463952 4.873967 5.392505 33 H 3.152731 1.080371 2.872464 4.071851 4.445294 34 H 5.138944 5.500021 4.171090 2.766598 2.224218 35 H 7.325773 6.901757 6.326231 5.358699 3.800648 36 H 5.939819 4.879373 2.758616 2.181506 2.210484 37 H 9.279998 9.329181 7.023207 5.722601 5.843350 38 H 11.212615 10.992052 8.604563 7.386512 7.348307 39 H 13.428728 13.007903 10.624306 9.478385 9.295628 40 H 12.381712 11.370652 9.270415 8.414740 7.923638 41 H 9.910436 8.972962 6.840134 5.934850 5.484552 42 H 4.145069 2.665483 1.087028 2.177605 2.912051 43 H 3.901835 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734952 4.063665 3.638047 2.650377 22 C 3.088538 4.138914 4.660748 4.591249 3.875166 23 C 4.716134 5.576580 6.321880 6.624573 6.135223 24 C 4.820734 5.567692 6.005779 6.185758 5.770143 25 C 6.076215 6.648040 6.898149 7.102427 6.836078 26 C 7.139639 7.692925 8.056924 8.377283 8.136111 27 C 8.347990 8.798274 9.029038 9.349036 9.199456 28 C 8.633297 8.990304 8.995461 9.219105 9.149656 29 C 7.788578 8.125480 7.983868 8.086981 8.024937 30 C 6.478509 6.915746 6.870098 6.947113 6.785852 31 C 9.999309 10.284454 10.206295 10.434107 10.433167 32 H 5.544829 6.156217 6.826766 6.427189 5.617206 33 H 5.554158 6.156242 6.029371 4.912750 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477788 4.390944 4.382291 3.706260 2.727274 37 H 5.538499 6.342307 7.177162 7.585984 7.140532 38 H 7.183840 7.806533 8.354351 8.744160 8.444158 39 H 9.205643 9.653431 9.956287 10.337832 10.192230 40 H 8.290973 8.543927 8.222302 8.238396 8.248199 41 H 5.939550 6.357851 6.163050 6.097842 5.930499 42 H 4.315986 5.255443 5.274550 4.259641 2.958278 43 H 4.670258 5.864389 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100916 4.723393 3.020293 2.507315 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207723 4.267537 2.792419 29 C 6.488258 5.517875 4.955798 3.765195 2.422334 30 C 5.126352 4.131489 3.774831 2.485975 1.400776 31 C 8.831510 7.726765 6.621532 5.705481 4.230375 32 H 6.297341 7.325368 9.051909 9.463130 10.891675 33 H 5.004946 6.456877 8.791504 8.601571 9.775762 34 H 2.958421 3.054225 4.257367 4.664334 6.007891 35 H 4.882090 5.286719 6.702721 6.299733 7.006811 36 H 1.085501 2.132712 4.487614 3.914822 4.949142 37 H 4.931510 3.482868 1.080120 2.213077 2.945959 38 H 6.298317 4.843651 2.718543 2.735318 2.162842 39 H 8.231110 6.870132 5.065360 4.654247 3.406312 40 H 6.949333 6.155247 5.899433 4.635147 3.406689 41 H 4.468841 3.733018 4.043201 2.677205 2.147321 42 H 2.751395 4.143583 6.476990 6.201775 7.348568 43 H 3.087648 4.117413 6.093164 6.141807 7.421070 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915076 13.234433 13.614939 12.740935 11.365932 33 H 11.059554 12.181586 12.161581 11.015693 9.766445 34 H 6.925265 8.205045 8.662665 7.960906 6.634048 35 H 8.108848 8.964854 8.855015 7.867132 6.880796 36 H 6.273115 7.337232 7.316507 6.226981 4.935289 37 H 2.908848 4.244462 5.283935 5.315336 4.317330 38 H 1.084479 2.132798 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615707 9.730543 9.748896 8.657780 7.388435 43 H 8.523861 9.739734 9.983866 9.070049 7.753017 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058768 5.528115 6.131063 0.000000 35 H 9.979544 7.856275 7.020236 4.186050 0.000000 36 H 8.635680 6.862990 4.858766 3.969439 5.130720 37 H 6.626192 9.746407 9.768496 4.951869 7.500198 38 H 4.586268 11.770385 11.275339 6.808553 8.466391 39 H 2.674212 14.048102 13.162835 8.982039 9.872191 40 H 2.674194 13.215024 11.195963 8.583410 8.043775 41 H 4.599857 10.737636 8.880357 6.245664 6.217291 42 H 11.057518 5.194269 2.568165 4.799993 6.248266 43 H 11.346348 4.809670 3.514612 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626499 2.240988 0.000000 39 H 8.338395 4.694443 2.459314 0.000000 40 H 6.546128 6.338413 4.959184 4.301993 0.000000 41 H 4.126976 4.792737 4.296607 4.958212 2.482294 42 H 2.485798 7.482425 8.850122 10.701345 8.920657 43 H 3.242062 6.968849 8.560491 10.613159 9.504442 41 42 43 41 H 0.000000 42 H 6.565465 0.000000 43 H 7.117877 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045609169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000023 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1846 1199. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000032 -0.000000217 -0.000001031 2 9 0.000000457 0.000001522 -0.000000022 3 9 0.000000524 0.000001349 0.000000961 4 8 0.000000118 0.000000766 -0.000000841 5 1 0.000000098 0.000001373 -0.000000737 6 7 0.000000538 0.000002706 0.000000077 7 7 0.000000258 0.000001941 -0.000000414 8 7 0.000000224 0.000001539 -0.000000285 9 7 0.000000039 -0.000000596 -0.000000136 10 7 -0.000000514 -0.000003710 0.000000553 11 6 0.000000210 0.000002387 -0.000000152 12 6 0.000000264 0.000001978 0.000000453 13 6 0.000000348 0.000000950 -0.000000191 14 6 0.000000034 0.000000610 -0.000000290 15 6 0.000000355 0.000000683 0.000000301 16 6 -0.000000157 0.000001197 -0.000000178 17 6 0.000000155 0.000001289 0.000000132 18 6 0.000000273 0.000001205 0.000001007 19 6 -0.000000163 0.000001299 0.000001086 20 6 0.000000177 0.000001069 0.000000877 21 6 -0.000000100 0.000000178 0.000000039 22 6 -0.000000178 -0.000000122 -0.000000213 23 6 -0.000000301 -0.000000953 -0.000001128 24 6 -0.000000126 -0.000001013 -0.000000487 25 6 -0.000000334 -0.000001612 -0.000000135 26 6 -0.000000404 -0.000002129 -0.000000621 27 6 -0.000000576 -0.000002858 -0.000000469 28 6 -0.000000380 -0.000002814 0.000000096 29 6 -0.000000079 -0.000002048 0.000000338 30 6 -0.000000146 -0.000001705 0.000000394 31 6 -0.000000614 -0.000003022 0.000001012 32 1 0.000000378 0.000002799 -0.000000704 33 1 0.000000341 0.000001858 0.000000818 34 1 0.000000139 0.000000984 -0.000000574 35 1 0.000000342 0.000001017 0.000000989 36 1 0.000000070 0.000000038 0.000000463 37 1 -0.000000227 -0.000001024 -0.000001393 38 1 -0.000000331 -0.000001855 -0.000001053 39 1 -0.000000508 -0.000002849 -0.000000653 40 1 -0.000000266 -0.000002383 0.000001137 41 1 -0.000000134 -0.000001463 0.000000733 42 1 0.000000140 0.000000860 0.000000477 43 1 0.000000087 0.000000778 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 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 0.000000539 RMS 0.000000099 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 131 145 150 DE= 1.36D-12 DEPred=-4.98D-12 R=-2.74D-01 Trust test=-2.74D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00144 0.00180 0.00272 0.00541 Eigenvalues --- 0.00612 0.01020 0.01206 0.01563 0.01643 Eigenvalues --- 0.01736 0.01795 0.01845 0.01889 0.02002 Eigenvalues --- 0.02023 0.02095 0.02141 0.02146 0.02179 Eigenvalues --- 0.02191 0.02203 0.02209 0.02263 0.02294 Eigenvalues --- 0.02382 0.02522 0.02557 0.02647 0.02870 Eigenvalues --- 0.03200 0.03657 0.03750 0.05192 0.05465 Eigenvalues --- 0.05497 0.05896 0.06440 0.06648 0.07096 Eigenvalues --- 0.07403 0.08250 0.09030 0.09976 0.11857 Eigenvalues --- 0.12659 0.13642 0.14552 0.15386 0.15477 Eigenvalues --- 0.15504 0.15780 0.15910 0.16001 0.16099 Eigenvalues --- 0.16273 0.16897 0.17538 0.18734 0.20137 Eigenvalues --- 0.21663 0.21943 0.22485 0.22636 0.23016 Eigenvalues --- 0.23567 0.24105 0.24438 0.24668 0.24929 Eigenvalues --- 0.25458 0.25589 0.26160 0.27840 0.28054 Eigenvalues --- 0.29232 0.30166 0.30616 0.31685 0.32218 Eigenvalues --- 0.32761 0.33174 0.33838 0.34191 0.34497 Eigenvalues --- 0.34874 0.35082 0.35215 0.35404 0.35441 Eigenvalues --- 0.35488 0.35590 0.35779 0.35941 0.36167 Eigenvalues --- 0.36481 0.36534 0.38006 0.39212 0.40844 Eigenvalues --- 0.42323 0.42855 0.43212 0.44456 0.45735 Eigenvalues --- 0.45952 0.46959 0.47684 0.48422 0.48903 Eigenvalues --- 0.49345 0.50699 0.52067 0.52457 0.53070 Eigenvalues --- 0.53952 0.55277 0.56387 0.60261 0.61298 Eigenvalues --- 0.64215 0.68319 1.29497 Eigenvalue 1 is 3.07D-06 Eigenvector: D87 D85 D88 D86 D24 1 0.48169 0.47353 0.45991 0.45175 0.10733 D23 D25 D92 D71 D99 1 0.09985 0.09746 0.07604 -0.06649 -0.06618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.66881224D-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: 0.03972 0.96028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 -0.00000 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0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.098858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647007 5.300918 7.296906 2 9 0 -1.111856 7.920839 3.842913 3 9 0 3.888511 9.620326 3.883618 4 8 0 3.115318 5.624546 4.903761 5 1 0 3.257257 5.387643 3.965625 6 7 0 5.256012 7.457450 0.950112 7 7 0 4.349331 6.053440 2.457861 8 7 0 4.951161 7.088708 3.081997 9 7 0 2.054271 7.542684 8.479328 10 7 0 -0.391033 9.413506 15.446498 11 6 0 4.555397 6.320512 1.180824 12 6 0 5.483255 7.914981 2.169687 13 6 0 4.939547 7.173760 4.534404 14 6 0 3.539849 6.927055 5.063274 15 6 0 2.419474 8.005370 4.927429 16 6 0 1.063618 7.509109 4.595379 17 6 0 0.117110 8.359790 4.155103 18 6 0 0.345483 9.791133 4.256637 19 6 0 1.633084 10.179853 4.202745 20 6 0 2.658667 9.344419 4.365304 21 6 0 3.075551 7.577853 6.296613 22 6 0 2.296310 6.917813 7.364840 23 6 0 1.009207 5.522533 8.872352 24 6 0 1.323824 6.765000 9.351221 25 6 0 0.953317 7.318349 10.667590 26 6 0 0.295750 6.536101 11.626589 27 6 0 -0.053227 7.070081 12.856652 28 6 0 0.257717 8.404742 13.144180 29 6 0 0.917632 9.195899 12.197699 30 6 0 1.260942 8.651192 10.969367 31 6 0 -0.101674 8.963469 14.419476 32 1 0 4.187275 5.673299 0.398031 33 1 0 6.011051 8.818796 2.437551 34 1 0 0.834594 6.458303 4.722774 35 1 0 -0.486029 10.427049 4.555335 36 1 0 3.702740 8.371917 6.689561 37 1 0 0.445297 4.733772 9.348293 38 1 0 0.056339 5.499085 11.418322 39 1 0 -0.561622 6.461250 13.595610 40 1 0 1.156154 10.228366 12.427187 41 1 0 1.771494 9.254498 10.228387 42 1 0 5.326022 8.148728 4.820242 43 1 0 5.584870 6.391861 4.943722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138617 0.000000 3 F 5.944086 5.281438 0.000000 4 O 2.826273 4.926191 4.195805 0.000000 5 H 3.701062 5.051859 4.280282 0.977941 0.000000 6 N 7.612972 7.009477 3.892756 4.855249 4.168026 7 N 5.593318 5.935496 3.868826 2.772935 1.977187 8 N 5.646157 6.166978 2.860229 2.972022 2.558073 9 N 2.567003 5.627052 5.366710 4.194014 5.144404 10 N 9.353226 11.721384 12.331159 11.738826 12.701498 11 C 6.848706 6.462625 4.317246 4.051969 3.211002 12 C 6.916538 6.804058 2.896371 4.281165 3.816791 13 C 4.688260 6.136430 2.741147 2.421632 2.518695 14 C 3.349072 4.910727 2.960889 1.379203 1.911669 15 C 3.677661 3.695079 2.419854 2.480541 2.911948 16 C 3.537612 2.338465 3.597758 2.802882 3.115968 17 C 4.644159 1.341826 3.985740 4.126899 4.327826 18 C 5.576668 2.406866 3.566702 5.044918 5.287138 19 C 5.777373 3.573139 2.345606 4.841411 5.065515 20 C 5.095846 4.064027 1.349319 3.786280 4.021707 21 C 2.868058 4.865456 3.264222 2.399380 3.203675 22 C 1.743720 5.002562 4.685892 2.898314 3.849611 23 C 1.714040 5.962050 7.068930 4.493977 5.398879 24 C 2.543265 6.132696 6.680209 4.928488 5.885569 25 C 3.989078 7.155707 7.741882 6.384743 7.345209 26 C 4.700822 8.030222 9.076011 7.346926 8.293361 27 C 6.077129 9.115480 10.127012 8.682034 9.635364 28 C 6.764204 9.414003 10.020894 9.154227 10.116619 29 C 6.302431 8.691781 8.839129 8.413437 9.367160 30 C 4.986016 7.546518 7.619133 7.027865 7.980503 31 C 8.197753 10.675731 11.285270 10.585191 11.547810 32 H 7.361122 6.708162 5.274240 4.631746 3.697873 33 H 7.418469 7.315543 2.690490 4.966960 4.657381 34 H 2.936957 2.588790 4.475375 2.435079 2.754792 35 H 6.192195 2.679607 4.498734 6.012914 6.305200 36 H 3.745122 5.611347 3.076744 3.328993 4.064994 37 H 2.444167 6.549148 8.099186 5.260833 6.108010 38 H 4.422167 8.038432 9.404357 7.198097 8.111780 39 H 6.774812 9.876652 11.140298 9.474609 10.415041 40 H 7.130250 9.173784 8.990442 9.035232 9.972224 41 H 4.923401 7.132085 6.698633 6.582861 7.508811 42 H 5.270582 6.515626 2.260377 3.356439 3.554399 43 H 4.715337 6.956702 3.797952 2.586321 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182145 6.613866 6.142414 0.000000 10 N 15.679939 14.229048 13.668381 7.617149 0.000000 11 C 1.355256 1.320838 2.088352 7.811370 15.412439 12 C 1.322247 2.198672 1.340954 7.190834 14.595429 13 C 3.609401 2.432180 1.454941 4.901362 12.349306 14 C 4.488277 2.864724 2.437908 3.775628 11.377418 15 C 4.915813 3.692309 3.264250 3.600478 10.978735 16 C 5.555790 4.181372 4.192858 4.008438 11.112584 17 C 6.123275 5.109949 5.112265 4.808241 11.351834 18 C 6.363370 5.765132 5.467646 5.080019 11.220430 19 C 5.578235 5.239266 4.671284 5.041947 11.450167 20 C 4.687258 4.162599 3.462750 4.531748 11.493403 21 C 5.775290 4.322310 3.753789 2.410082 9.955262 22 C 7.085180 5.388923 5.041844 1.300434 8.874880 23 C 9.194626 7.251482 7.177752 2.308168 7.766579 24 C 9.301625 7.561642 7.250210 1.377876 6.863507 25 C 10.628354 8.973994 8.577688 2.459861 5.388407 26 C 11.808482 10.036437 9.746194 3.743108 4.831443 27 C 13.042383 11.338030 10.981263 4.881175 3.508998 28 C 13.212706 11.681924 11.180693 5.072632 2.595988 29 C 12.179982 10.794260 10.188505 4.225086 3.509224 30 C 10.852239 9.419778 8.847016 2.838742 4.832685 31 C 14.573834 13.090452 12.553258 6.477043 1.158032 32 H 2.151787 2.100873 3.128990 8.564559 16.168068 33 H 2.153095 3.226285 2.128821 7.334005 14.511136 34 H 5.897475 4.200848 4.476124 4.095753 11.190785 35 H 7.401836 6.848983 6.548151 5.492759 10.938635 36 H 6.015827 4.868337 4.027369 2.570669 9.722543 37 H 10.054395 8.028765 8.069388 3.351700 7.732236 38 H 11.851380 9.951229 9.796964 4.099478 5.634629 39 H 13.955139 12.179213 11.887832 5.847114 3.488654 40 H 12.498402 11.270042 10.563717 4.858507 3.489130 41 H 10.072618 8.790512 8.116146 2.463631 5.650707 42 H 3.932006 3.305299 2.070184 4.945761 12.132671 43 H 4.146389 2.796532 2.086433 5.127381 12.455926 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537106 0.000000 14 C 4.058651 3.622936 1.516484 0.000000 15 C 4.630115 4.123113 2.682688 1.560915 0.000000 16 C 5.026378 5.057855 3.890887 2.586393 1.481511 17 C 5.718687 5.738923 4.980606 3.820032 2.454176 18 C 6.263323 5.854229 5.294641 4.365498 2.817862 19 C 5.706701 4.907829 4.480993 3.867423 2.423211 20 C 4.783567 3.852573 3.153216 2.665950 1.471818 21 C 5.471942 4.789802 2.596758 1.469774 1.577299 22 C 6.610772 6.175805 3.881184 2.616043 2.671876 23 C 8.507164 8.406344 6.082099 4.783922 4.869882 24 C 8.797501 8.378409 6.036744 4.829443 4.723230 25 C 10.196538 9.648350 7.316209 6.184789 5.964148 26 C 11.282956 10.874029 8.501209 7.331721 7.179673 27 C 12.574825 12.065558 9.705584 8.582971 8.358325 28 C 12.881613 12.164933 9.877403 8.846298 8.505744 29 C 11.952938 11.092641 8.887685 7.932446 7.518625 30 C 10.587780 9.787967 7.558023 6.561098 6.185815 31 C 14.280596 13.503631 11.239734 10.244324 9.867780 32 H 1.080353 3.137430 4.463953 4.873967 5.392506 33 H 3.152731 1.080371 2.872465 4.071848 4.445287 34 H 5.138947 5.500019 4.171092 2.766599 2.224218 35 H 7.325773 6.901749 6.326232 5.358698 3.800648 36 H 5.939821 4.879373 2.758619 2.181507 2.210484 37 H 9.279991 9.329174 7.023202 5.722599 5.843353 38 H 11.212611 10.992052 8.604568 7.386513 7.348304 39 H 13.428724 13.007904 10.624312 9.478386 9.295623 40 H 12.381715 11.370657 9.270421 8.414741 7.923639 41 H 9.910439 8.972966 6.840138 5.934852 5.484556 42 H 4.145070 2.665483 1.087028 2.177605 2.912055 43 H 3.901834 3.166305 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758863 2.369194 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734952 4.063666 3.638049 2.650378 22 C 3.088539 4.138915 4.660753 4.591255 3.875169 23 C 4.716136 5.576585 6.321891 6.624582 6.135228 24 C 4.820730 5.567689 6.005782 6.185764 5.770146 25 C 6.076207 6.648032 6.898147 7.102430 6.836080 26 C 7.139627 7.692909 8.056916 8.377282 8.136110 27 C 8.347976 8.798256 9.029028 9.349034 9.199455 28 C 8.633286 8.990289 8.995454 9.219106 9.149657 29 C 7.788571 8.125470 7.983867 8.086986 8.024941 30 C 6.478504 6.915740 6.870100 6.947120 6.785857 31 C 9.999297 10.284437 10.206285 10.434106 10.433167 32 H 5.544833 6.156222 6.826768 6.427190 5.617208 33 H 5.554151 6.156233 6.029359 4.912736 3.902689 34 H 1.082994 2.110139 3.400628 3.841608 3.432884 35 H 3.304146 2.190325 1.088587 2.162421 3.331263 36 H 3.477786 4.390941 4.382290 3.706260 2.727273 37 H 5.538503 6.342314 7.177174 7.585995 7.140537 38 H 7.183826 7.806515 8.354341 8.744156 8.444156 39 H 9.205627 9.653409 9.956273 10.337827 10.192227 40 H 8.290967 8.543920 8.222301 8.238402 8.248204 41 H 5.939550 6.357851 6.163058 6.097853 5.930507 42 H 4.315989 5.255447 5.274553 4.259644 2.958281 43 H 4.670258 5.864390 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865867 3.587787 2.539873 1.475228 0.000000 26 C 6.100917 4.723394 3.020292 2.507315 1.401422 27 C 7.285685 5.975241 4.404351 3.778543 2.422139 28 C 7.450712 6.306154 5.207723 4.267537 2.792419 29 C 6.488259 5.517875 4.955798 3.765195 2.422334 30 C 5.126354 4.131489 3.774831 2.485975 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297343 7.325367 9.051904 9.463128 10.891672 33 H 5.004943 6.456873 8.791499 8.601570 9.775764 34 H 2.958420 3.054223 4.257365 4.664326 6.007879 35 H 4.882092 5.286725 6.702734 6.299738 7.006810 36 H 1.085501 2.132713 4.487615 3.914825 4.949146 37 H 4.931510 3.482869 1.080120 2.213077 2.945958 38 H 6.298319 4.843653 2.718542 2.735318 2.162843 39 H 8.231112 6.870132 5.065359 4.654246 3.406312 40 H 6.949334 6.155247 5.899433 4.635146 3.406688 41 H 4.468843 3.733019 4.043201 2.677205 2.147321 42 H 2.751397 4.143584 6.476989 6.201779 7.348575 43 H 3.087648 4.117411 6.093157 6.141807 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437956 2.455463 3.722564 32 H 11.915071 13.234428 13.614937 12.740936 11.365933 33 H 11.059556 12.181590 12.161586 11.015698 9.766449 34 H 6.925249 8.205027 8.662649 7.960894 6.634039 35 H 8.108840 8.964843 8.855006 7.867130 6.880798 36 H 6.273121 7.337239 7.316513 6.226986 4.935293 37 H 2.908846 4.244460 5.283934 5.315336 4.317330 38 H 1.084479 2.132797 3.385555 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393442 2.147255 1.083371 42 H 8.615716 9.730554 9.748907 8.657790 7.388443 43 H 8.523867 9.739742 9.983875 9.070057 7.753021 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451871 4.168927 0.000000 34 H 10.058751 5.528119 6.131058 0.000000 35 H 9.979532 7.856277 7.020223 4.186051 0.000000 36 H 8.635686 6.862993 4.858764 3.969437 5.130718 37 H 6.626191 9.746400 9.768490 4.951868 7.500215 38 H 4.586267 11.770378 11.275341 6.808535 8.466380 39 H 2.674212 14.048096 13.162839 8.982018 9.872176 40 H 2.674193 13.215027 11.195970 8.583400 8.043773 41 H 4.599856 10.737639 8.880361 6.245660 6.217299 42 H 11.057530 5.194271 2.568165 4.799996 6.248268 43 H 11.346359 4.809668 3.514617 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626506 2.240984 0.000000 39 H 8.338402 4.694440 2.459313 0.000000 40 H 6.546132 6.338413 4.959184 4.301992 0.000000 41 H 4.126978 4.792738 4.296607 4.958211 2.482294 42 H 2.485802 7.482423 8.850131 10.701356 8.920667 43 H 3.242066 6.968840 8.560500 10.613169 9.504449 41 42 43 41 H 0.000000 42 H 6.565472 0.000000 43 H 7.117880 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047474935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000016 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 1392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2248 2126. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000044 -0.000000295 -0.000001039 2 9 0.000000809 0.000001650 0.000000086 3 9 0.000000908 0.000001375 0.000000866 4 8 0.000000229 0.000000657 -0.000000636 5 1 0.000000066 0.000001531 -0.000000619 6 7 0.000000843 0.000002747 0.000000019 7 7 0.000000122 0.000001948 -0.000000387 8 7 0.000000277 0.000001466 -0.000000489 9 7 0.000000267 -0.000000325 -0.000000197 10 7 -0.000000521 -0.000003692 0.000000627 11 6 0.000000360 0.000002595 0.000000032 12 6 -0.000000032 0.000002011 0.000000153 13 6 0.000000535 0.000000903 -0.000000310 14 6 -0.000000107 0.000000281 -0.000000260 15 6 0.000000536 0.000000695 0.000000755 16 6 -0.000000604 0.000001389 -0.000000310 17 6 0.000000214 0.000001164 -0.000000104 18 6 0.000000180 0.000001444 0.000001269 19 6 -0.000001025 0.000001337 0.000001090 20 6 0.000000385 0.000000917 0.000000975 21 6 -0.000000187 0.000000014 -0.000000270 22 6 -0.000000523 -0.000000032 -0.000000185 23 6 -0.000000501 -0.000001184 -0.000001306 24 6 -0.000000008 -0.000001033 -0.000000593 25 6 -0.000000459 -0.000001643 -0.000000146 26 6 -0.000000513 -0.000002403 -0.000000520 27 6 -0.000000679 -0.000002960 -0.000000429 28 6 -0.000000384 -0.000002844 0.000000159 29 6 -0.000000009 -0.000001866 0.000000191 30 6 -0.000000092 -0.000001403 0.000000458 31 6 -0.000000596 -0.000003035 0.000001021 32 1 0.000000377 0.000002787 -0.000000590 33 1 0.000000368 0.000001759 0.000000856 34 1 0.000000163 0.000000990 -0.000000525 35 1 0.000000519 0.000000804 0.000000850 36 1 0.000000194 -0.000000053 0.000000492 37 1 -0.000000188 -0.000001016 -0.000001423 38 1 -0.000000171 -0.000001787 -0.000001030 39 1 -0.000000402 -0.000002859 -0.000000625 40 1 -0.000000302 -0.000002384 0.000001111 41 1 -0.000000134 -0.000001431 0.000000673 42 1 0.000000095 0.000000930 0.000000459 43 1 0.000000036 0.000000851 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000186 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 89 90 93 116 117 118 120 121 122 123 128 129 130 131 136 143 145 146 151 DE= 1.77D-11 DEPred=-3.10D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00001 0.00021 0.00224 0.00286 0.00478 Eigenvalues --- 0.00861 0.01097 0.01207 0.01441 0.01647 Eigenvalues --- 0.01753 0.01802 0.01836 0.01989 0.02022 Eigenvalues --- 0.02078 0.02099 0.02133 0.02162 0.02176 Eigenvalues --- 0.02201 0.02206 0.02225 0.02245 0.02304 Eigenvalues --- 0.02372 0.02543 0.02623 0.02697 0.02973 Eigenvalues --- 0.03276 0.03373 0.03975 0.05055 0.05351 Eigenvalues --- 0.05813 0.05900 0.06128 0.06681 0.06949 Eigenvalues --- 0.07328 0.08159 0.09038 0.10398 0.12280 Eigenvalues --- 0.12733 0.13218 0.14871 0.15184 0.15539 Eigenvalues --- 0.15731 0.15843 0.16001 0.16042 0.16094 Eigenvalues --- 0.16453 0.16590 0.17678 0.19392 0.20492 Eigenvalues --- 0.21702 0.22366 0.22716 0.22958 0.23228 Eigenvalues --- 0.24047 0.24362 0.24599 0.24866 0.25067 Eigenvalues --- 0.25449 0.25881 0.26933 0.27400 0.28055 Eigenvalues --- 0.28854 0.29912 0.30737 0.31591 0.32234 Eigenvalues --- 0.32711 0.33633 0.33834 0.34326 0.34743 Eigenvalues --- 0.34972 0.35123 0.35244 0.35375 0.35433 Eigenvalues --- 0.35480 0.35533 0.35721 0.35895 0.36024 Eigenvalues --- 0.36206 0.36295 0.37263 0.38632 0.40941 Eigenvalues --- 0.42283 0.42543 0.44334 0.45900 0.46180 Eigenvalues --- 0.46604 0.46997 0.47911 0.48456 0.49588 Eigenvalues --- 0.50200 0.52054 0.52306 0.53029 0.53479 Eigenvalues --- 0.55115 0.56597 0.58190 0.59668 0.62245 Eigenvalues --- 0.64342 0.67863 1.29751 Eigenvalue 1 is 1.32D-05 Eigenvector: D87 D85 D88 D86 D53 1 0.30717 0.30302 0.27632 0.27218 -0.25028 D57 D54 D58 D51 D47 1 -0.24454 -0.23837 -0.23263 0.21989 0.19071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.58376823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13939 0.18545 0.67516 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 -0.00000 2.74944 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.006431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646988 5.300918 7.296901 2 9 0 -1.111850 7.920819 3.842894 3 9 0 3.888508 9.620330 3.883631 4 8 0 3.115326 5.624538 4.903764 5 1 0 3.257258 5.387640 3.965627 6 7 0 5.256018 7.457466 0.950117 7 7 0 4.349327 6.053455 2.457860 8 7 0 4.951163 7.088716 3.082000 9 7 0 2.054269 7.542680 8.479327 10 7 0 -0.391014 9.413514 15.446501 11 6 0 4.555396 6.320530 1.180824 12 6 0 5.483261 7.914990 2.169694 13 6 0 4.939550 7.173762 4.534407 14 6 0 3.539851 6.927049 5.063276 15 6 0 2.419474 8.005362 4.927429 16 6 0 1.063621 7.509097 4.595372 17 6 0 0.117112 8.359774 4.155093 18 6 0 0.345477 9.791118 4.256638 19 6 0 1.633075 10.179845 4.202753 20 6 0 2.658663 9.344414 4.365310 21 6 0 3.075548 7.577846 6.296613 22 6 0 2.296302 6.917809 7.364838 23 6 0 1.009187 5.522536 8.872346 24 6 0 1.323815 6.765000 9.351218 25 6 0 0.953313 7.318350 10.667588 26 6 0 0.295741 6.536107 11.626587 27 6 0 -0.053230 7.070088 12.856651 28 6 0 0.257727 8.404747 13.144180 29 6 0 0.917649 9.195899 12.197700 30 6 0 1.260952 8.651191 10.969367 31 6 0 -0.101659 8.963476 14.419478 32 1 0 4.187271 5.673322 0.398029 33 1 0 6.011063 8.818800 2.437563 34 1 0 0.834601 6.458288 4.722760 35 1 0 -0.486041 10.427027 4.555334 36 1 0 3.702736 8.371910 6.689564 37 1 0 0.445270 4.733778 9.348286 38 1 0 0.056324 5.499092 11.418320 39 1 0 -0.561629 6.461261 13.595610 40 1 0 1.156181 10.228364 12.427189 41 1 0 1.771510 9.254492 10.228387 42 1 0 5.326018 8.148732 4.820249 43 1 0 5.584877 6.391866 4.943724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926192 4.195812 0.000000 5 H 3.701064 5.051847 4.280288 0.977940 0.000000 6 N 7.612980 7.009464 3.892758 4.855256 4.168036 7 N 5.593324 5.935472 3.868822 2.772937 1.977192 8 N 5.646166 6.166967 2.860231 2.972027 2.558080 9 N 2.567003 5.627060 5.366702 4.194014 5.144401 10 N 9.353229 11.721410 12.331142 11.738827 12.701497 11 C 6.848711 6.462601 4.317243 4.051974 3.211008 12 C 6.916546 6.804051 2.896377 4.281171 3.816800 13 C 4.688270 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677655 3.695079 2.419855 2.480542 2.911943 16 C 3.537602 2.338463 3.597759 2.802884 3.115958 17 C 4.644144 1.341826 3.985740 4.126901 4.327816 18 C 5.576649 2.406865 3.566704 5.044920 5.287132 19 C 5.777358 3.573137 2.345607 4.841415 5.065513 20 C 5.095838 4.064026 1.349320 3.786285 4.021707 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002561 4.685888 2.898316 3.849609 23 C 1.714040 5.962042 7.068924 4.493981 5.398881 24 C 2.543265 6.132701 6.680200 4.928490 5.885568 25 C 3.989079 7.155719 7.741871 6.384745 7.345208 26 C 4.700824 8.030231 9.076000 7.346929 8.293363 27 C 6.077131 9.115494 10.127000 8.682037 9.635365 28 C 6.764205 9.414024 10.020878 9.154228 10.116618 29 C 6.302431 8.691805 8.839111 8.413435 9.367157 30 C 4.986016 7.546539 7.619117 7.027863 7.980499 31 C 8.197755 10.675755 11.285254 10.585192 11.547810 32 H 7.361125 6.708130 5.274235 4.631749 3.697877 33 H 7.418477 7.315546 2.690502 4.966966 4.657390 34 H 2.936951 2.588789 4.475376 2.435078 2.754778 35 H 6.192171 2.679605 4.498735 6.012914 6.305193 36 H 3.745123 5.611350 3.076740 3.328991 4.064991 37 H 2.444167 6.549136 8.099181 5.260838 6.108013 38 H 4.422169 8.038437 9.404349 7.198101 8.111783 39 H 6.774815 9.876665 11.140286 9.474613 10.415044 40 H 7.130250 9.173813 8.990423 9.035230 9.972220 41 H 4.923400 7.132109 6.698616 6.582858 7.508805 42 H 5.270589 6.515620 2.260374 3.356439 3.554402 43 H 4.715355 6.956700 3.797953 2.586323 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613861 6.142412 0.000000 10 N 15.679931 14.229042 13.668374 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412432 12 C 1.322247 2.198672 1.340954 7.190832 14.595420 13 C 3.609401 2.432180 1.454941 4.901361 12.349300 14 C 4.488279 2.864719 2.437908 3.775627 11.377415 15 C 4.915809 3.692296 3.264246 3.600476 10.978735 16 C 5.555784 4.181353 4.192851 4.008444 11.112596 17 C 6.123266 5.109927 5.112257 4.808245 11.351848 18 C 6.363366 5.765115 5.467641 5.080014 11.220430 19 C 5.578235 5.239254 4.671282 5.041937 11.450156 20 C 4.687256 4.162587 3.462747 4.531741 11.493394 21 C 5.775288 4.322304 3.753787 2.410080 9.955259 22 C 7.085181 5.388920 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177758 2.308169 7.766581 24 C 9.301625 7.561641 7.250210 1.377876 6.863508 25 C 10.628352 8.973991 8.577686 2.459861 5.388408 26 C 11.808483 10.036438 9.746195 3.743108 4.831444 27 C 13.042382 11.338030 10.981262 4.881174 3.508998 28 C 13.212699 11.681918 11.180687 5.072630 2.595989 29 C 12.179971 10.794251 10.188496 4.225084 3.509226 30 C 10.852230 9.419769 8.847008 2.838740 4.832687 31 C 14.573827 13.090447 12.553252 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168062 33 H 2.153095 3.226285 2.128820 7.334004 14.511125 34 H 5.897466 4.200829 4.476116 4.095765 11.190805 35 H 7.401832 6.848965 6.548146 5.492754 10.938636 36 H 6.015824 4.868330 4.027366 2.570664 9.722534 37 H 10.054402 8.028772 8.069396 3.351700 7.732240 38 H 11.851384 9.951233 9.796968 4.099477 5.634630 39 H 13.955140 12.179215 11.887834 5.847114 3.488654 40 H 12.498389 11.270030 10.563704 4.858506 3.489132 41 H 10.072606 8.790500 8.116134 2.463629 5.650709 42 H 3.932006 3.305298 2.070183 4.945755 12.132657 43 H 4.146390 2.796538 2.086435 5.127383 12.455921 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630105 4.123113 2.682687 1.560916 0.000000 16 C 5.026362 5.057853 3.890885 2.586393 1.481512 17 C 5.718667 5.738919 4.980603 3.820032 2.454176 18 C 6.263308 5.854230 5.294640 4.365499 2.817862 19 C 5.706691 4.907833 4.480994 3.867425 2.423212 20 C 4.783558 3.852575 3.153216 2.665953 1.471819 21 C 5.471936 4.789802 2.596759 1.469773 1.577298 22 C 6.610770 6.175807 3.881187 2.616045 2.671873 23 C 8.507168 8.406350 6.082106 4.783925 4.869877 24 C 8.797500 8.378410 6.036745 4.829444 4.723227 25 C 10.196536 9.648347 7.316208 6.184789 5.964146 26 C 11.282956 10.874029 8.501211 7.331722 7.179671 27 C 12.574824 12.065556 9.705583 8.582971 8.358323 28 C 12.881607 12.164925 9.877398 8.846295 8.505742 29 C 11.952928 11.092629 8.887676 7.932441 7.518623 30 C 10.587772 9.787958 7.558015 6.561094 6.185813 31 C 14.280590 13.503623 11.239728 10.244322 9.867780 32 H 1.080353 3.137429 4.463952 4.873963 5.392493 33 H 3.152731 1.080371 2.872463 4.071852 4.445293 34 H 5.138929 5.500014 4.171088 2.766598 2.224218 35 H 7.325757 6.901751 6.326231 5.358699 3.800649 36 H 5.939815 4.879372 2.758618 2.181506 2.210483 37 H 9.279997 9.329182 7.023211 5.722602 5.843348 38 H 11.212614 10.992055 8.604572 7.386515 7.348301 39 H 13.428725 13.007904 10.624313 9.478387 9.295622 40 H 12.381702 11.370643 9.270409 8.414736 7.923638 41 H 9.910426 8.972953 6.840126 5.934846 5.484555 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638046 2.650375 22 C 3.088539 4.138913 4.660744 4.591245 3.875163 23 C 4.716132 5.576575 6.321871 6.624565 6.135218 24 C 4.820732 5.567688 6.005771 6.185749 5.770136 25 C 6.076213 6.648037 6.898139 7.102416 6.836070 26 C 7.139632 7.692912 8.056905 8.377267 8.136101 27 C 8.347983 8.798262 9.029019 9.349019 9.199445 28 C 8.633295 8.990299 8.995450 9.219092 9.149646 29 C 7.788582 8.125484 7.983867 8.086974 8.024930 30 C 6.478513 6.915752 6.870099 6.947109 6.785847 31 C 9.999308 10.284450 10.206284 10.434094 10.433157 32 H 5.544812 6.156196 6.826747 6.427176 5.617195 33 H 5.554155 6.156238 6.029370 4.912751 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727271 37 H 5.538496 6.342301 7.177152 7.585975 7.140526 38 H 7.183828 7.806514 8.354327 8.744140 8.444146 39 H 9.205634 9.653414 9.956264 10.337812 10.192217 40 H 8.290980 8.543937 8.222307 8.238393 8.248194 41 H 5.939561 6.357866 6.163062 6.097844 5.930497 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670257 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723393 3.020294 2.507316 1.401423 27 C 7.285682 5.975240 4.404354 3.778543 2.422139 28 C 7.450708 6.306153 5.207725 4.267537 2.792419 29 C 6.488255 5.517874 4.955800 3.765195 2.422334 30 C 5.126349 4.131488 3.774832 2.485975 1.400777 31 C 8.831509 7.726766 6.621534 5.705482 4.230376 32 H 6.297335 7.325363 9.051906 9.463125 10.891669 33 H 5.004946 6.456877 8.791505 8.601570 9.775761 34 H 2.958423 3.054228 4.257368 4.664336 6.007894 35 H 4.882090 5.286715 6.702710 6.299724 7.006801 36 H 1.085501 2.132712 4.487613 3.914821 4.949140 37 H 4.931510 3.482868 1.080120 2.213078 2.945960 38 H 6.298318 4.843652 2.718543 2.735318 2.162842 39 H 8.231110 6.870133 5.065362 4.654247 3.406312 40 H 6.949330 6.155246 5.899435 4.635147 3.406689 41 H 4.468837 3.733016 4.043202 2.677205 2.147321 42 H 2.751395 4.143584 6.476992 6.201776 7.348568 43 H 3.087651 4.117418 6.093172 6.141814 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915071 13.234427 13.614932 12.740926 11.365924 33 H 11.059555 12.181586 12.161577 11.015686 9.766439 34 H 6.925262 8.205043 8.662667 7.960913 6.634056 35 H 8.108826 8.964832 8.855003 7.867132 6.880799 36 H 6.273116 7.337232 7.316504 6.226975 4.935283 37 H 2.908849 4.244464 5.283938 5.315339 4.317333 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615712 9.730547 9.748895 8.657774 7.388429 43 H 8.523874 9.739746 9.983872 9.070049 7.753016 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058772 5.528097 6.131060 0.000000 35 H 9.979532 7.856254 7.020235 4.186049 0.000000 36 H 8.635678 6.862985 4.858765 3.969441 5.130720 37 H 6.626195 9.746405 9.768497 4.951869 7.500187 38 H 4.586269 11.770381 11.275343 6.808546 8.466361 39 H 2.674212 14.048098 13.162837 8.982034 9.872163 40 H 2.674195 13.215014 11.195954 8.583421 8.043784 41 H 4.599858 10.737626 8.880348 6.245678 6.217307 42 H 11.057517 5.194269 2.568165 4.799992 6.248266 43 H 11.346355 4.809673 3.514611 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626502 2.240988 0.000000 39 H 8.338396 4.694445 2.459315 0.000000 40 H 6.546121 6.338416 4.959185 4.301993 0.000000 41 H 4.126967 4.792739 4.296607 4.958212 2.482294 42 H 2.485798 7.482427 8.850130 10.701351 8.920647 43 H 3.242065 6.968857 8.560510 10.613175 9.504437 41 42 43 41 H 0.000000 42 H 6.565454 0.000000 43 H 7.117869 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051185885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2695. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3205 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000078 -0.000000208 -0.000001026 2 9 0.000000215 0.000001465 -0.000000051 3 9 0.000000204 0.000001233 0.000001000 4 8 0.000000063 0.000000863 -0.000000850 5 1 0.000000140 0.000001253 -0.000000878 6 7 0.000000407 0.000002565 0.000000121 7 7 0.000000304 0.000001870 -0.000000537 8 7 0.000000189 0.000001619 -0.000000041 9 7 -0.000000196 -0.000000658 -0.000000031 10 7 -0.000000546 -0.000003692 0.000000642 11 6 0.000000348 0.000002385 -0.000000335 12 6 0.000000312 0.000002025 0.000000398 13 6 0.000000147 0.000000987 0.000000013 14 6 0.000000103 0.000000767 -0.000000186 15 6 0.000000201 0.000000946 0.000000192 16 6 0.000000172 0.000001054 -0.000000067 17 6 0.000000153 0.000001192 0.000000210 18 6 0.000000297 0.000001283 0.000000860 19 6 0.000000274 0.000001189 0.000001038 20 6 0.000000263 0.000001113 0.000000809 21 6 0.000000049 0.000000256 -0.000000020 22 6 -0.000000039 -0.000000192 -0.000000264 23 6 -0.000000140 -0.000000815 -0.000000984 24 6 -0.000000186 -0.000001079 -0.000000423 25 6 -0.000000240 -0.000001629 -0.000000216 26 6 -0.000000317 -0.000002024 -0.000000584 27 6 -0.000000389 -0.000002559 -0.000000358 28 6 -0.000000399 -0.000002678 0.000000233 29 6 -0.000000346 -0.000002290 0.000000631 30 6 -0.000000271 -0.000001760 0.000000397 31 6 -0.000000442 -0.000003244 0.000000422 32 1 0.000000388 0.000002808 -0.000000713 33 1 0.000000326 0.000001870 0.000000801 34 1 0.000000102 0.000001002 -0.000000572 35 1 0.000000221 0.000001131 0.000001062 36 1 0.000000035 0.000000050 0.000000461 37 1 -0.000000228 -0.000001017 -0.000001368 38 1 -0.000000365 -0.000001935 -0.000001054 39 1 -0.000000476 -0.000002873 -0.000000682 40 1 -0.000000316 -0.000002394 0.000001085 41 1 -0.000000191 -0.000001449 0.000000706 42 1 0.000000153 0.000000808 0.000000455 43 1 0.000000096 0.000000763 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001078 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 0.000000056 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 152 DE= -6.82D-12 DEPred=-3.01D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00003 0.00028 0.00089 0.00230 0.00321 Eigenvalues --- 0.00809 0.01061 0.01448 0.01492 0.01673 Eigenvalues --- 0.01776 0.01781 0.01838 0.01950 0.01993 Eigenvalues --- 0.02058 0.02098 0.02147 0.02155 0.02177 Eigenvalues --- 0.02197 0.02204 0.02209 0.02236 0.02252 Eigenvalues --- 0.02371 0.02531 0.02632 0.02696 0.02946 Eigenvalues --- 0.03136 0.03458 0.03699 0.04936 0.05295 Eigenvalues --- 0.05767 0.05861 0.06125 0.06601 0.06808 Eigenvalues --- 0.07310 0.08057 0.09001 0.10230 0.11910 Eigenvalues --- 0.12599 0.13351 0.14395 0.15022 0.15557 Eigenvalues --- 0.15685 0.15776 0.15949 0.16005 0.16096 Eigenvalues --- 0.16329 0.16586 0.17848 0.19134 0.20169 Eigenvalues --- 0.21571 0.22032 0.22344 0.22911 0.23108 Eigenvalues --- 0.23835 0.24358 0.24482 0.24687 0.24836 Eigenvalues --- 0.25394 0.25899 0.26675 0.27274 0.28071 Eigenvalues --- 0.29161 0.29867 0.30087 0.31778 0.32341 Eigenvalues --- 0.32616 0.33465 0.33782 0.34263 0.34711 Eigenvalues --- 0.34888 0.35124 0.35274 0.35317 0.35433 Eigenvalues --- 0.35484 0.35515 0.35714 0.35923 0.36037 Eigenvalues --- 0.36190 0.36447 0.37104 0.38411 0.40205 Eigenvalues --- 0.41698 0.42476 0.43090 0.45880 0.45918 Eigenvalues --- 0.46603 0.46937 0.47641 0.48655 0.49315 Eigenvalues --- 0.49747 0.51870 0.52342 0.53016 0.53047 Eigenvalues --- 0.55143 0.55504 0.56789 0.59743 0.61365 Eigenvalues --- 0.63864 0.66956 1.29638 Eigenvalue 1 is 2.93D-05 Eigenvector: D87 D85 D88 D86 D51 1 0.29993 0.28782 0.28035 0.26823 -0.21226 D54 D53 D58 D52 D57 1 0.21206 0.20814 0.19907 -0.19752 0.19516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.00198151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.48322 -0.48322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020658 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00001 0.00001 2.53569 R4 2.54984 -0.00000 0.00000 -0.00001 -0.00001 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00001 0.00001 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00001 0.00001 2.45747 R14 2.60381 0.00000 0.00000 -0.00001 -0.00001 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 2.05418 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00001 -0.00001 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00001 -0.00001 2.79964 R24 2.78133 -0.00000 0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 -0.00000 -0.00000 0.00003 0.00003 2.98069 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00001 0.00001 2.54372 R30 2.05713 0.00000 -0.00000 0.00001 0.00001 2.05714 R31 2.51852 -0.00000 0.00000 -0.00001 -0.00001 2.51851 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00001 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00001 -0.00001 2.78777 R37 2.64830 0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00001 -0.00001 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00001 -0.00001 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00001 -0.00001 2.64375 R44 2.71734 -0.00000 0.00000 -0.00001 -0.00001 2.71733 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00001 -0.00001 2.21695 A14 2.14201 0.00000 -0.00000 0.00001 0.00001 2.14202 A15 1.92410 -0.00000 -0.00000 0.00001 0.00001 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00001 -0.00001 1.90414 A18 1.96314 -0.00000 -0.00000 0.00001 0.00001 1.96315 A19 1.87327 0.00000 0.00000 -0.00001 -0.00001 1.87326 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00001 0.00001 3.06654 D55 -2.48426 0.00000 -0.00000 -0.00001 -0.00001 -2.48427 D56 0.52014 -0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22941 0.00000 0.00000 -0.00001 -0.00001 1.22940 D58 -2.04937 0.00000 0.00000 -0.00000 -0.00000 -2.04937 D59 -0.20650 0.00000 -0.00000 0.00002 0.00002 -0.20648 D60 -2.55851 0.00000 -0.00000 0.00002 0.00001 -2.55850 D61 2.32194 0.00000 -0.00000 0.00003 0.00002 2.32196 D62 -0.03007 0.00000 -0.00000 0.00002 0.00002 -0.03005 D63 3.13396 0.00000 -0.00000 0.00002 0.00002 3.13398 D64 -0.21001 0.00000 -0.00000 0.00002 0.00002 -0.20999 D65 -0.02282 0.00000 0.00000 0.00001 0.00001 -0.02281 D66 2.91640 0.00000 -0.00000 0.00001 0.00001 2.91641 D67 -2.83375 -0.00000 0.00000 -0.00002 -0.00002 -2.83377 D68 0.50800 -0.00000 -0.00000 -0.00001 -0.00001 0.50800 D69 0.50609 -0.00000 0.00000 -0.00002 -0.00002 0.50607 D70 -2.43534 -0.00000 0.00000 -0.00001 -0.00001 -2.43535 D71 -0.27035 -0.00000 0.00000 0.00001 0.00001 -0.27033 D72 2.65605 -0.00000 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0.01181 D91 0.00483 -0.00000 0.00000 0.00001 0.00001 0.00485 D92 -3.13113 -0.00000 0.00000 0.00002 0.00003 -3.13111 D93 3.13655 -0.00000 0.00000 -0.00002 -0.00002 3.13652 D94 -0.00394 -0.00000 -0.00000 -0.00002 -0.00002 -0.00396 D95 -0.00376 -0.00000 -0.00000 -0.00001 -0.00001 -0.00377 D96 3.13894 0.00000 -0.00000 -0.00001 -0.00001 3.13894 D97 -0.00246 0.00000 -0.00000 -0.00001 -0.00001 -0.00247 D98 -3.14136 0.00000 0.00000 -0.00001 -0.00001 -3.14136 D99 3.13358 0.00000 -0.00000 -0.00002 -0.00002 3.13357 D100 -0.00531 -0.00000 -0.00000 -0.00002 -0.00002 -0.00533 D101 -0.00103 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D102 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 0.00000 -0.00000 -0.00000 -0.00001 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 -0.00000 0.00000 0.00001 0.00001 0.00210 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00001 0.00001 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001191 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-4.135419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647014 5.300918 7.296903 2 9 0 -1.111834 7.921094 3.843010 3 9 0 3.888636 9.620300 3.883666 4 8 0 3.115236 5.624563 4.903718 5 1 0 3.257219 5.387638 3.965592 6 7 0 5.255874 7.457404 0.950075 7 7 0 4.349376 6.053304 2.457847 8 7 0 4.951163 7.088606 3.081970 9 7 0 2.054307 7.542670 8.479337 10 7 0 -0.391204 9.413500 15.446437 11 6 0 4.555358 6.320410 1.180803 12 6 0 5.483145 7.914934 2.169646 13 6 0 4.939556 7.173664 4.534377 14 6 0 3.539848 6.927044 5.063258 15 6 0 2.419521 8.005410 4.927448 16 6 0 1.063640 7.509225 4.595411 17 6 0 0.117172 8.359971 4.155173 18 6 0 0.345628 9.791300 4.256722 19 6 0 1.633252 10.179953 4.202822 20 6 0 2.658783 9.344453 4.365349 21 6 0 3.075604 7.577831 6.296625 22 6 0 2.296342 6.917801 7.364844 23 6 0 1.009215 5.522535 8.872350 24 6 0 1.323850 6.764993 9.351225 25 6 0 0.953327 7.318336 10.667588 26 6 0 0.296046 6.535985 11.626697 27 6 0 -0.052978 7.069963 12.856747 28 6 0 0.257637 8.404725 13.144153 29 6 0 0.917277 9.195980 12.197569 30 6 0 1.260633 8.651276 10.969249 31 6 0 -0.101805 8.963453 14.419429 32 1 0 4.187249 5.673182 0.398016 33 1 0 6.010893 8.818783 2.437489 34 1 0 0.834559 6.458429 4.722790 35 1 0 -0.485844 10.427264 4.555443 36 1 0 3.702828 8.371868 6.689571 37 1 0 0.445266 4.733792 9.348277 38 1 0 0.056910 5.498884 11.418531 39 1 0 -0.561155 6.461049 13.595787 40 1 0 1.155550 10.228526 12.426962 41 1 0 1.770973 9.254664 10.228189 42 1 0 5.326105 8.148602 4.820215 43 1 0 5.584829 6.391718 4.943686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138671 0.000000 3 F 5.944082 5.281444 0.000000 4 O 2.826262 4.926183 4.195780 0.000000 5 H 3.701068 5.051935 4.280284 0.977943 0.000000 6 N 7.612918 7.009407 3.892739 4.855196 4.167961 7 N 5.593327 5.935666 3.868941 2.772941 1.977173 8 N 5.646140 6.167022 2.860272 2.972006 2.558033 9 N 2.567000 5.627005 5.366704 4.194015 5.144420 10 N 9.353212 11.721181 12.331159 11.738828 12.701509 11 C 6.848687 6.462708 4.317321 4.051944 3.210963 12 C 6.916483 6.803964 2.896307 4.281115 3.816726 13 C 4.688237 6.136446 2.741147 2.421626 2.518663 14 C 3.349070 4.910731 2.960864 1.379205 1.911680 15 C 3.677684 3.695075 2.419846 2.480528 2.911981 16 C 3.537655 2.338468 3.597752 2.802865 3.116021 17 C 4.644210 1.341832 3.985736 4.126883 4.327886 18 C 5.576723 2.406869 3.566696 5.044902 5.287188 19 C 5.777413 3.573151 2.345598 4.841396 5.065554 20 C 5.095866 4.064030 1.349315 3.786261 4.021730 21 C 2.868058 4.865459 3.264211 2.399379 3.203692 22 C 1.743718 5.002557 4.685883 2.898309 3.849623 23 C 1.714041 5.962064 7.068926 4.493971 5.398888 24 C 2.543264 6.132663 6.680203 4.928485 5.885581 25 C 3.989072 7.155632 7.741878 6.384741 7.345220 26 C 4.700811 8.030345 9.076026 7.346903 8.293357 27 C 6.077118 9.115539 10.127030 8.682018 9.635364 28 C 6.764194 9.413852 10.020898 9.154231 10.116634 29 C 6.302424 8.691449 8.839118 8.413460 9.367189 30 C 4.986012 7.546194 7.619114 7.027888 7.980532 31 C 8.197738 10.675547 11.285273 10.585193 11.547822 32 H 7.361115 6.708306 5.274340 4.631730 3.697850 33 H 7.418404 7.315366 2.690322 4.966906 4.657315 34 H 2.937000 2.588793 4.475371 2.435068 2.754854 35 H 6.192262 2.679611 4.498728 6.012904 6.305258 36 H 3.745124 5.611334 3.076721 3.328998 4.065004 37 H 2.444170 6.549154 8.099181 5.260829 6.108018 38 H 4.422154 8.038755 9.404382 7.198052 8.111760 39 H 6.774796 9.876823 11.140324 9.474578 10.415030 40 H 7.130243 9.173304 8.990417 9.035267 9.972261 41 H 4.923404 7.131584 6.698594 6.582907 7.508857 42 H 5.270578 6.515654 2.260384 3.356440 3.554377 43 H 4.715279 6.956707 3.797954 2.586313 2.717097 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182120 6.613917 6.142437 0.000000 10 N 15.679933 14.229107 13.668433 7.617152 0.000000 11 C 1.355254 1.320840 2.088354 7.811388 15.412462 12 C 1.322248 2.198672 1.340954 7.190808 14.595439 13 C 3.609402 2.432179 1.454942 4.901382 12.349370 14 C 4.488241 2.864773 2.437913 3.775635 11.377435 15 C 4.915761 3.692423 3.264282 3.600476 10.978707 16 C 5.555716 4.181500 4.192882 4.008419 11.112497 17 C 6.123197 5.110106 5.112300 4.808209 11.351696 18 C 6.363293 5.765290 5.467683 5.080000 11.220311 19 C 5.578174 5.239418 4.671325 5.041937 11.450098 20 C 4.687210 4.162731 3.462791 4.531745 11.493376 21 C 5.775264 4.322371 3.753808 2.410087 9.955275 22 C 7.085144 5.388963 5.041852 1.300437 8.874883 23 C 9.194578 7.251499 7.177746 2.308164 7.766556 24 C 9.301589 7.561678 7.250220 1.377874 6.863498 25 C 10.628326 8.974035 8.577709 2.459863 5.388401 26 C 11.808436 10.036447 9.746173 3.743096 4.831440 27 C 13.042348 11.338052 10.981259 4.881169 3.508996 28 C 13.212696 11.681979 11.180738 5.072639 2.595984 29 C 12.179992 10.794346 10.188593 4.225106 3.509213 30 C 10.852240 9.419859 8.847097 2.838765 4.832677 31 C 14.573826 13.090509 12.553307 6.477047 1.158032 32 H 2.151785 2.100877 3.128993 8.564589 16.168091 33 H 2.153092 3.226287 2.128824 7.333960 14.511142 34 H 5.897402 4.200956 4.476142 4.095731 11.190690 35 H 7.401762 6.849145 6.548191 5.492740 10.938483 36 H 6.015814 4.868393 4.027393 2.570691 9.722591 37 H 10.054343 8.028774 8.069379 3.351696 7.732199 38 H 11.851312 9.951206 9.796897 4.099453 5.634630 39 H 13.955092 12.179215 11.887802 5.847102 3.488660 40 H 12.498428 11.270149 10.563837 4.858531 3.489118 41 H 10.072640 8.790624 8.116272 2.463673 5.650695 42 H 3.932006 3.305307 2.070186 4.945806 12.132773 43 H 4.146423 2.796473 2.086426 5.127388 12.455999 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481682 2.537109 0.000000 14 C 4.058661 3.622889 1.516483 0.000000 15 C 4.630160 4.123039 2.682702 1.560913 0.000000 16 C 5.026423 5.057762 3.890894 2.586391 1.481506 17 C 5.718757 5.738819 4.980614 3.820027 2.454167 18 C 6.263400 5.854120 5.294648 4.365490 2.817855 19 C 5.706784 4.907728 4.480999 3.867412 2.423209 20 C 4.783636 3.852487 3.153224 2.665936 1.471814 21 C 5.471966 4.789765 2.596765 1.469775 1.577312 22 C 6.610779 6.175765 3.881185 2.616045 2.671884 23 C 8.507152 8.406299 6.082091 4.783924 4.869896 24 C 8.797505 8.378375 6.036752 4.829448 4.723233 25 C 10.196548 9.648326 7.316231 6.184797 5.964143 26 C 11.282949 10.873974 8.501167 7.331706 7.179714 27 C 12.574827 12.065519 9.705565 8.582965 8.358354 28 C 12.881635 12.164934 9.877456 8.846316 8.505729 29 C 11.952978 11.092676 8.887801 7.932486 7.518567 30 C 10.587815 9.787993 7.558134 6.561137 6.185751 31 C 14.280619 13.503638 11.239792 10.244341 9.867757 32 H 1.080354 3.137431 4.463955 4.873991 5.392579 33 H 3.152731 1.080370 2.872475 4.071781 4.445158 34 H 5.138975 5.499936 4.171098 2.766605 2.224216 35 H 7.325856 6.901642 6.326241 5.358694 3.800646 36 H 5.939850 4.879348 2.758633 2.181507 2.210485 37 H 9.279971 9.329128 7.023195 5.722603 5.843363 38 H 11.212583 10.991961 8.604459 7.386474 7.348385 39 H 13.428713 13.007845 10.624256 9.478366 9.295675 40 H 12.381767 11.370722 9.270587 8.414796 7.923545 41 H 9.910492 8.973027 6.840320 5.934917 5.484442 42 H 4.145077 2.665479 1.087027 2.177611 2.912084 43 H 3.901819 3.166358 1.093321 2.117267 3.552948 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416220 1.453000 0.000000 19 C 2.758872 2.369200 1.346081 0.000000 20 C 2.442431 2.733709 2.358423 1.332738 0.000000 21 C 2.635684 3.734954 4.063670 3.638052 2.650380 22 C 3.088543 4.138916 4.660762 4.591264 3.875173 23 C 4.716154 5.576607 6.321925 6.624610 6.135242 24 C 4.820721 5.567673 6.005781 6.185768 5.770148 25 C 6.076178 6.647985 6.898120 7.102418 6.836076 26 C 7.139704 7.693022 8.057051 8.377383 8.136165 27 C 8.348021 8.798321 9.029119 9.349108 9.199499 28 C 8.633224 8.990189 8.995375 9.219065 9.149644 29 C 7.788413 8.125221 7.983624 8.086829 8.024871 30 C 6.478340 6.915489 6.869855 6.946958 6.785779 31 C 9.999218 10.284313 10.206182 10.434047 10.433145 32 H 5.544917 6.156346 6.826900 6.427320 5.617310 33 H 5.553997 6.156046 6.029149 4.912528 3.902515 34 H 1.082993 2.110140 3.400632 3.841616 3.432883 35 H 3.304157 2.190331 1.088591 2.162422 3.331260 36 H 3.477782 4.390928 4.382275 3.706242 2.727262 37 H 5.538515 6.342330 7.177204 7.586019 7.140548 38 H 7.184006 7.806780 8.354622 8.744354 8.444259 39 H 9.205727 9.653560 9.956453 10.337962 10.192301 40 H 8.290732 8.543549 8.221920 8.238145 8.248084 41 H 5.939281 6.357441 6.162630 6.097554 5.930359 42 H 4.316010 5.255468 5.274574 4.259662 2.958305 43 H 4.670253 5.864388 6.283177 5.523999 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889546 2.424054 0.000000 24 C 3.613853 2.216935 1.368218 0.000000 25 C 4.865873 3.587790 2.539864 1.475225 0.000000 26 C 6.100907 4.723384 3.020285 2.507309 1.401421 27 C 7.285682 5.975237 4.404339 3.778537 2.422138 28 C 7.450727 6.306161 5.207705 4.267532 2.792418 29 C 6.488292 5.517894 4.955778 3.765192 2.422331 30 C 5.126385 4.131508 3.774813 2.485973 1.400773 31 C 8.831524 7.726769 6.621508 5.705472 4.230369 32 H 6.297383 7.325388 9.051902 9.463142 10.891690 33 H 5.004879 6.456814 8.791443 8.601521 9.775727 34 H 2.958428 3.054224 4.257377 4.664311 6.007843 35 H 4.882099 5.286740 6.702780 6.299741 7.006780 36 H 1.085501 2.132723 4.487625 3.914841 4.949172 37 H 4.931513 3.482870 1.080121 2.213074 2.945943 38 H 6.298291 4.843631 2.718544 2.735311 2.162842 39 H 8.231099 6.870121 5.065346 4.654238 3.406310 40 H 6.949376 6.155269 5.899410 4.635142 3.406684 41 H 4.468895 3.733052 4.043187 2.677208 2.147320 42 H 2.751421 4.143606 6.477003 6.201812 7.348626 43 H 3.087640 4.117392 6.093121 6.141797 7.421084 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407558 1.400240 0.000000 29 C 2.790591 2.428139 1.399011 0.000000 30 C 2.416014 2.790837 2.407696 1.386855 0.000000 31 C 3.721591 2.455537 1.437951 2.455455 3.722558 32 H 11.915082 13.234444 13.614962 12.740969 11.365962 33 H 11.059484 12.181537 12.161581 11.015733 9.766471 34 H 6.925312 8.205056 8.662578 7.960738 6.633880 35 H 8.109010 8.964959 8.854907 7.866823 6.880495 36 H 6.273105 7.337240 7.316560 6.227077 4.935385 37 H 2.908842 4.244444 5.283903 5.315297 4.317297 38 H 1.084481 2.132799 3.385554 3.875004 3.404171 39 H 2.148889 1.084066 2.156911 3.408903 3.874882 40 H 3.874794 3.409073 2.155658 1.084226 2.150276 41 H 3.394474 3.874149 3.393439 2.147254 1.083372 42 H 8.615697 9.730562 9.748995 8.657951 7.388596 43 H 8.523771 9.739682 9.983928 9.070212 7.753172 31 32 33 34 35 31 C 0.000000 32 H 15.027371 0.000000 33 H 13.451873 4.168925 0.000000 34 H 10.058664 5.528183 6.130930 0.000000 35 H 9.979401 7.856417 7.020010 4.186063 0.000000 36 H 8.635734 6.863034 4.858714 3.969438 5.130704 37 H 6.626153 9.746387 9.768436 4.951874 7.500257 38 H 4.586264 11.770380 11.275228 6.808702 8.466728 39 H 2.674212 14.048105 13.162763 8.982099 9.872403 40 H 2.674187 13.215063 11.196039 8.583177 8.043288 41 H 4.599847 10.737677 8.880423 6.245415 6.216772 42 H 11.057626 5.194280 2.568163 4.800016 6.248292 43 H 11.346424 4.809641 3.514712 4.755871 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560218 0.000000 38 H 6.626449 2.241012 0.000000 39 H 8.338381 4.694427 2.459311 0.000000 40 H 6.546255 6.338368 4.959179 4.301989 0.000000 41 H 4.127130 4.792706 4.296605 4.958208 2.482288 42 H 2.485834 7.482437 8.850040 10.701324 8.920886 43 H 3.242073 6.968805 8.560296 10.613047 9.504684 41 42 43 41 H 0.000000 42 H 6.565707 0.000000 43 H 7.118141 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277862 0.0637789 0.0619044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052406704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000220 0.000182 -0.000115 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2999 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1930 1842. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000478 -0.000001209 -0.000000909 2 9 0.000004592 0.000002980 0.000000562 3 9 0.000004574 0.000001771 -0.000000515 4 8 0.000001892 -0.000000119 -0.000000684 5 1 -0.000000392 0.000002538 0.000000858 6 7 0.000002634 0.000003876 0.000000272 7 7 -0.000000350 0.000001690 -0.000001046 8 7 -0.000001761 0.000002641 0.000000070 9 7 0.000001819 0.000001699 -0.000002545 10 7 -0.000000549 -0.000004148 0.000000142 11 6 -0.000000213 0.000002116 0.000001787 12 6 0.000000322 0.000001606 -0.000002214 13 6 0.000003029 0.000000354 -0.000000864 14 6 -0.000002561 -0.000003697 -0.000000171 15 6 0.000005526 0.000000172 0.000002982 16 6 -0.000003214 0.000003013 -0.000000461 17 6 -0.000003455 0.000000597 -0.000000964 18 6 0.000001218 0.000002860 0.000002828 19 6 -0.000008110 0.000002678 -0.000000226 20 6 0.000000449 -0.000000287 0.000003418 21 6 -0.000001707 0.000000098 -0.000004253 22 6 -0.000000962 0.000001526 0.000002215 23 6 -0.000001174 -0.000003651 -0.000003016 24 6 0.000000646 -0.000001520 -0.000001151 25 6 -0.000001255 -0.000002185 0.000000222 26 6 -0.000001272 -0.000004175 -0.000000222 27 6 -0.000001686 -0.000005475 -0.000000929 28 6 -0.000000508 -0.000003926 -0.000000233 29 6 0.000001729 0.000000267 -0.000002492 30 6 0.000000794 0.000000682 0.000000801 31 6 -0.000001296 -0.000001079 0.000004785 32 1 0.000000263 0.000002795 -0.000000045 33 1 0.000000109 0.000001853 0.000001516 34 1 0.000000201 0.000000746 -0.000000199 35 1 0.000001863 -0.000001059 -0.000000076 36 1 0.000000262 -0.000000468 0.000001144 37 1 -0.000000018 -0.000000766 -0.000001458 38 1 0.000000181 -0.000001025 -0.000000946 39 1 -0.000000344 -0.000002753 -0.000000401 40 1 -0.000000281 -0.000002168 0.000001358 41 1 0.000000049 -0.000001490 0.000000496 42 1 -0.000000426 0.000001305 0.000000454 43 1 -0.000000141 0.000001338 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008110 RMS 0.000002102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006010 RMS 0.000001091 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= 9.14D-10 DEPred=-4.14D-11 R=-2.21D+01 Trust test=-2.21D+01 RLast= 7.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00006 0.00044 0.00173 0.00270 0.00348 Eigenvalues --- 0.00986 0.01010 0.01455 0.01645 0.01732 Eigenvalues --- 0.01795 0.01828 0.01847 0.01975 0.01995 Eigenvalues --- 0.02076 0.02102 0.02156 0.02166 0.02179 Eigenvalues --- 0.02199 0.02205 0.02217 0.02250 0.02346 Eigenvalues --- 0.02392 0.02543 0.02617 0.02724 0.02985 Eigenvalues --- 0.03194 0.03578 0.03665 0.04937 0.05579 Eigenvalues --- 0.05713 0.05887 0.06602 0.06666 0.06830 Eigenvalues --- 0.07371 0.08243 0.09042 0.10203 0.12028 Eigenvalues --- 0.12660 0.13248 0.14186 0.15082 0.15514 Eigenvalues --- 0.15693 0.15857 0.15945 0.16003 0.16083 Eigenvalues --- 0.16357 0.16408 0.17822 0.18856 0.20329 Eigenvalues --- 0.21621 0.22302 0.22360 0.22951 0.23171 Eigenvalues --- 0.23949 0.24352 0.24561 0.24781 0.25174 Eigenvalues --- 0.25394 0.25866 0.27135 0.27634 0.28615 Eigenvalues --- 0.29105 0.29956 0.30622 0.32057 0.32160 Eigenvalues --- 0.32637 0.33563 0.34261 0.34628 0.34804 Eigenvalues --- 0.34907 0.35119 0.35235 0.35344 0.35434 Eigenvalues --- 0.35497 0.35604 0.35753 0.35929 0.36054 Eigenvalues --- 0.36206 0.36894 0.37560 0.38782 0.40444 Eigenvalues --- 0.41929 0.42562 0.43882 0.45922 0.46069 Eigenvalues --- 0.46718 0.46844 0.47986 0.48694 0.49507 Eigenvalues --- 0.49935 0.52068 0.52388 0.52465 0.53196 Eigenvalues --- 0.54413 0.55148 0.56715 0.60460 0.61035 Eigenvalues --- 0.64198 0.67010 1.29431 Eigenvalue 1 is 6.20D-05 Eigenvector: D88 D86 D87 D54 D51 1 -0.26322 -0.22871 -0.22524 0.21323 -0.20128 D5 D6 D58 D85 D25 1 -0.20066 -0.19506 0.19414 -0.19073 -0.18514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.66508112D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07045 0.61059 0.05503 0.26393 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018104 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 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 -0.00001 -0.00000 -0.00001 2.53568 R4 2.54984 0.00000 0.00001 0.00000 0.00001 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00001 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00001 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00001 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00001 -0.00000 0.00001 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79964 0.00000 0.00001 0.00000 0.00001 2.79965 R24 2.78133 0.00000 0.00001 0.00000 0.00001 2.78133 R25 2.98069 -0.00000 -0.00002 -0.00000 -0.00003 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00001 -0.00000 -0.00001 2.54372 R30 2.05714 -0.00000 -0.00001 -0.00000 -0.00001 2.05713 R31 2.51851 0.00001 0.00001 0.00000 0.00001 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00001 0.00000 0.00001 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64830 R38 2.64708 0.00000 0.00001 0.00000 0.00001 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00001 0.00000 0.00001 2.64376 R44 2.71733 0.00000 0.00001 0.00000 0.00001 2.71734 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87031 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00001 0.00000 0.00001 2.21695 A14 2.14202 -0.00000 -0.00001 -0.00000 -0.00001 2.14201 A15 1.92410 -0.00000 -0.00001 -0.00000 -0.00001 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90414 0.00000 0.00001 0.00000 0.00001 1.90415 A18 1.96315 -0.00000 -0.00001 -0.00000 -0.00001 1.96314 A19 1.87326 -0.00000 0.00001 0.00000 0.00001 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97947 0.00000 0.00001 0.00000 0.00001 1.97949 A22 2.00578 0.00000 0.00002 0.00000 0.00002 2.00579 A23 2.00201 0.00000 0.00000 0.00000 0.00001 2.00202 A24 2.11738 -0.00000 -0.00002 -0.00000 -0.00003 2.11736 A25 2.10853 -0.00000 -0.00001 -0.00000 -0.00001 2.10852 A26 2.03197 0.00000 -0.00001 0.00000 -0.00001 2.03196 A27 2.14729 0.00000 0.00001 0.00000 0.00001 2.14730 A28 1.94754 -0.00000 -0.00001 -0.00000 -0.00001 1.94753 A29 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10659 0.00000 0.00001 0.00000 0.00001 2.10659 A31 2.10010 0.00000 0.00001 0.00000 0.00001 2.10010 A32 2.08540 -0.00000 -0.00001 -0.00000 -0.00001 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 -0.00000 2.09759 A34 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 -0.00000 0.00000 -0.00000 0.00000 2.07426 A36 2.08172 0.00000 -0.00001 -0.00000 -0.00001 2.08172 A37 2.01754 0.00000 -0.00000 -0.00000 -0.00001 2.01753 A38 2.06528 -0.00000 -0.00000 0.00000 -0.00000 2.06528 A39 2.18089 0.00000 0.00001 0.00000 0.00001 2.18090 A40 2.15338 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2.11658 A59 2.08747 -0.00000 -0.00000 -0.00000 -0.00001 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10124 -0.00000 0.00000 -0.00000 0.00000 2.10124 A63 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00001 -0.00000 -0.00001 3.14168 A77 3.14163 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0.00001 -0.86412 D37 2.91928 -0.00000 -0.00000 -0.00001 -0.00001 2.91928 D38 1.61517 0.00000 0.00003 -0.00000 0.00002 1.61520 D39 -0.03991 -0.00000 -0.00001 0.00000 -0.00001 -0.03992 D40 -2.56012 -0.00000 -0.00000 0.00000 -0.00000 -2.56012 D41 2.45095 0.00000 0.00000 0.00000 0.00001 2.45096 D42 -0.06925 0.00000 0.00001 0.00000 0.00001 -0.06924 D43 0.07407 -0.00000 -0.00001 -0.00000 -0.00001 0.07406 D44 2.66950 -0.00000 -0.00003 -0.00000 -0.00004 2.66947 D45 -2.39732 -0.00000 -0.00002 -0.00000 -0.00003 -2.39735 D46 0.19811 -0.00000 -0.00005 -0.00000 -0.00005 0.19806 D47 -2.87009 -0.00000 0.00001 -0.00000 0.00000 -2.87008 D48 0.28660 -0.00000 -0.00000 -0.00000 -0.00001 0.28659 D49 -0.28107 0.00000 0.00001 -0.00000 0.00001 -0.28107 D50 2.87561 0.00000 -0.00000 -0.00000 -0.00000 2.87561 D51 2.29941 0.00000 0.00001 -0.00000 0.00000 2.29942 D52 -0.82709 -0.00000 -0.00000 -0.00000 -0.00001 -0.82710 D53 0.06213 -0.00000 0.00000 0.00001 0.00001 0.06214 D54 3.06654 -0.00000 -0.00001 0.00000 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-0.00003 0.01178 D91 0.00485 0.00000 -0.00001 0.00000 -0.00001 0.00483 D92 -3.13111 0.00000 -0.00002 0.00000 -0.00002 -3.13113 D93 3.13652 0.00000 0.00002 -0.00000 0.00002 3.13654 D94 -0.00396 0.00000 0.00002 -0.00000 0.00002 -0.00394 D95 -0.00377 -0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.13894 -0.00000 0.00001 -0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00001 -0.00000 0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13357 -0.00000 0.00002 -0.00000 0.00002 3.13358 D100 -0.00533 -0.00000 0.00002 -0.00000 0.00002 -0.00531 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13787 -0.00000 0.00001 -0.00000 0.00001 3.13788 D104 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D105 0.00210 -0.00000 -0.00001 0.00000 -0.00001 0.00209 D106 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001041 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-9.103089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647006 5.300912 7.296904 2 9 0 -1.111853 7.920859 3.842931 3 9 0 3.888519 9.620325 3.883622 4 8 0 3.115317 5.624539 4.903757 5 1 0 3.257249 5.387641 3.965620 6 7 0 5.256009 7.457451 0.950108 7 7 0 4.349326 6.053440 2.457855 8 7 0 4.951160 7.088704 3.081992 9 7 0 2.054273 7.542679 8.479325 10 7 0 -0.391049 9.413515 15.446487 11 6 0 4.555391 6.320514 1.180819 12 6 0 5.483254 7.914978 2.169684 13 6 0 4.939550 7.173752 4.534399 14 6 0 3.539851 6.927046 5.063272 15 6 0 2.419482 8.005368 4.927434 16 6 0 1.063622 7.509115 4.595386 17 6 0 0.117115 8.359802 4.155120 18 6 0 0.345493 9.791144 4.256667 19 6 0 1.633094 10.179859 4.202771 20 6 0 2.658677 9.344420 4.365316 21 6 0 3.075559 7.577842 6.296613 22 6 0 2.296311 6.917806 7.364838 23 6 0 1.009202 5.522530 8.872348 24 6 0 1.323823 6.764997 9.351217 25 6 0 0.953314 7.318348 10.667585 26 6 0 0.295774 6.536093 11.626596 27 6 0 -0.053206 7.070075 12.856657 28 6 0 0.257710 8.404747 13.144171 29 6 0 0.917601 9.195911 12.197678 30 6 0 1.260913 8.651201 10.969349 31 6 0 -0.101685 8.963477 14.419465 32 1 0 4.187265 5.673303 0.398026 33 1 0 6.011054 8.818789 2.437550 34 1 0 0.834594 6.458309 4.722773 35 1 0 -0.486015 10.427060 4.555373 36 1 0 3.702753 8.371900 6.689565 37 1 0 0.445287 4.733772 9.348288 38 1 0 0.056392 5.499068 11.418341 39 1 0 -0.561579 6.461238 13.595626 40 1 0 1.156101 10.228386 12.427156 41 1 0 1.771447 9.254511 10.228360 42 1 0 5.326023 8.148721 4.820239 43 1 0 5.584874 6.391854 4.943716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138614 0.000000 3 F 5.944091 5.281436 0.000000 4 O 2.826274 4.926195 4.195810 0.000000 5 H 3.701062 5.051861 4.280285 0.977940 0.000000 6 N 7.612975 7.009482 3.892757 4.855252 4.168029 7 N 5.593320 5.935500 3.868827 2.772935 1.977188 8 N 5.646160 6.166980 2.860231 2.972024 2.558076 9 N 2.567003 5.627035 5.366708 4.194015 5.144402 10 N 9.353228 11.721351 12.331152 11.738828 12.701498 11 C 6.848707 6.462631 4.317247 4.051970 3.211003 12 C 6.916540 6.804059 2.896372 4.281167 3.816794 13 C 4.688263 6.136430 2.741149 2.421634 2.518698 14 C 3.349073 4.910728 2.960894 1.379202 1.911667 15 C 3.677661 3.695080 2.419856 2.480543 2.911947 16 C 3.537612 2.338463 3.597758 2.802886 3.115969 17 C 4.644156 1.341826 3.985739 4.126904 4.327828 18 C 5.576662 2.406865 3.566703 5.044922 5.287142 19 C 5.777368 3.573136 2.345607 4.841415 5.065518 20 C 5.095846 4.064026 1.349320 3.786284 4.021709 21 C 2.868058 4.865453 3.264226 2.399379 3.203673 22 C 1.743720 5.002552 4.685894 2.898315 3.849609 23 C 1.714040 5.962037 7.068931 4.493978 5.398879 24 C 2.543265 6.132679 6.680207 4.928488 5.885568 25 C 3.989078 7.155686 7.741879 6.384744 7.345208 26 C 4.700823 8.030220 9.076010 7.346926 8.293361 27 C 6.077130 9.115472 10.127010 8.682035 9.635364 28 C 6.764204 9.413974 10.020887 9.154228 10.116618 29 C 6.302431 8.691734 8.839119 8.413438 9.367158 30 C 4.986016 7.546472 7.619123 7.027866 7.980501 31 C 8.197755 10.675700 11.285264 10.585193 11.547810 32 H 7.361122 6.708169 5.274240 4.631746 3.697873 33 H 7.418471 7.315544 2.690491 4.966962 4.657384 34 H 2.936959 2.588790 4.475375 2.435081 2.754790 35 H 6.192185 2.679606 4.498735 6.012916 6.305202 36 H 3.745121 5.611345 3.076750 3.328991 4.064991 37 H 2.444167 6.549135 8.099187 5.260835 6.108011 38 H 4.422167 8.038452 9.404359 7.198095 8.111779 39 H 6.774814 9.876657 11.140298 9.474609 10.415041 40 H 7.130250 9.173724 8.990429 9.035234 9.972222 41 H 4.923400 7.132022 6.698620 6.582862 7.508808 42 H 5.270584 6.515620 2.260374 3.356440 3.554400 43 H 4.715343 6.956705 3.797953 2.586326 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613864 6.142414 0.000000 10 N 15.679938 14.229048 13.668382 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412436 12 C 1.322247 2.198672 1.340954 7.190833 14.595428 13 C 3.609401 2.432180 1.454941 4.901364 12.349311 14 C 4.488278 2.864722 2.437908 3.775628 11.377419 15 C 4.915814 3.692308 3.264250 3.600470 10.978726 16 C 5.555793 4.181373 4.192859 4.008428 11.112569 17 C 6.123281 5.109953 5.112268 4.808224 11.351806 18 C 6.363381 5.765139 5.467651 5.079996 11.220390 19 C 5.578247 5.239273 4.671290 5.041926 11.450134 20 C 4.687263 4.162601 3.462752 4.531737 11.493387 21 C 5.775290 4.322308 3.753789 2.410081 9.955262 22 C 7.085181 5.388922 5.041845 1.300434 8.874881 23 C 9.194628 7.251483 7.177755 2.308169 7.766580 24 C 9.301624 7.561641 7.250210 1.377876 6.863508 25 C 10.628353 8.973993 8.577688 2.459861 5.388408 26 C 11.808481 10.036436 9.746192 3.743107 4.831444 27 C 13.042382 11.338029 10.981262 4.881174 3.508998 28 C 13.212703 11.681922 11.180693 5.072631 2.595989 29 C 12.179978 10.794258 10.188506 4.225086 3.509227 30 C 10.852236 9.419776 8.847018 2.838743 4.832687 31 C 14.573832 13.090452 12.553260 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168065 33 H 2.153095 3.226285 2.128820 7.334005 14.511136 34 H 5.897474 4.200846 4.476123 4.095749 11.190776 35 H 7.401848 6.848989 6.548156 5.492733 10.938585 36 H 6.015828 4.868335 4.027368 2.570668 9.722543 37 H 10.054397 8.028768 8.069391 3.351700 7.732236 38 H 11.851379 9.951227 9.796960 4.099475 5.634630 39 H 13.955139 12.179213 11.887830 5.847113 3.488654 40 H 12.498398 11.270040 10.563719 4.858508 3.489132 41 H 10.072614 8.790509 8.116149 2.463632 5.650710 42 H 3.932006 3.305298 2.070183 4.945760 12.132673 43 H 4.146390 2.796535 2.086435 5.127385 12.455934 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630115 4.123112 2.682686 1.560916 0.000000 16 C 5.026380 5.057856 3.890888 2.586394 1.481512 17 C 5.718693 5.738925 4.980607 3.820033 2.454177 18 C 6.263334 5.854236 5.294642 4.365500 2.817863 19 C 5.706712 4.907836 4.480994 3.867425 2.423211 20 C 4.783571 3.852576 3.153216 2.665953 1.471819 21 C 5.471940 4.789802 2.596758 1.469774 1.577298 22 C 6.610771 6.175806 3.881186 2.616044 2.671872 23 C 8.507165 8.406346 6.082103 4.783923 4.869879 24 C 8.797500 8.378409 6.036746 4.829443 4.723224 25 C 10.196537 9.648349 7.316212 6.184789 5.964141 26 C 11.282955 10.874027 8.501207 7.331720 7.179671 27 C 12.574824 12.065556 9.705583 8.582970 8.358321 28 C 12.881610 12.164931 9.877406 8.846298 8.505735 29 C 11.952933 11.092639 8.887691 7.932446 7.518610 30 C 10.587776 9.787966 7.558029 6.561099 6.185799 31 C 14.280594 13.503630 11.239738 10.244325 9.867772 32 H 1.080353 3.137430 4.463951 4.873965 5.392506 33 H 3.152731 1.080371 2.872464 4.071849 4.445287 34 H 5.138945 5.500017 4.171092 2.766599 2.224218 35 H 7.325784 6.901756 6.326232 5.358699 3.800649 36 H 5.939820 4.879373 2.758617 2.181506 2.210484 37 H 9.279993 9.329177 7.023207 5.722600 5.843350 38 H 11.212610 10.992048 8.604561 7.386510 7.348307 39 H 13.428724 13.007902 10.624309 9.478385 9.295623 40 H 12.381709 11.370657 9.270430 8.414743 7.923621 41 H 9.910433 8.972966 6.840148 5.934853 5.484535 42 H 4.145069 2.665483 1.087028 2.177605 2.912048 43 H 3.901835 3.166305 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734949 4.063661 3.638045 2.650377 22 C 3.088533 4.138906 4.660739 4.591243 3.875164 23 C 4.716130 5.576574 6.321873 6.624568 6.135222 24 C 4.820721 5.567673 6.005758 6.185744 5.770136 25 C 6.076196 6.648012 6.898118 7.102405 6.836068 26 C 7.139628 7.692906 8.056903 8.377269 8.136105 27 C 8.347973 8.798247 9.029009 9.349016 9.199447 28 C 8.633271 8.990263 8.995417 9.219074 9.149640 29 C 7.788546 8.125429 7.983813 8.086941 8.024917 30 C 6.478479 6.915700 6.870047 6.947077 6.785834 31 C 9.999282 10.284410 10.206246 10.434073 10.433151 32 H 5.544834 6.156229 6.826781 6.427202 5.617212 33 H 5.554151 6.156235 6.029365 4.912744 3.902692 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477787 4.390940 4.382287 3.706258 2.727274 37 H 5.538497 6.342302 7.177157 7.585980 7.140531 38 H 7.183838 7.806528 8.354345 8.744155 8.444157 39 H 9.205631 9.653410 9.956264 10.337816 10.192223 40 H 8.290935 8.543868 8.222235 8.238348 8.248175 41 H 5.939513 6.357795 6.162988 6.097797 5.930475 42 H 4.315984 5.255441 5.274547 4.259637 2.958274 43 H 4.670260 5.864392 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100915 4.723392 3.020293 2.507315 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207723 4.267537 2.792419 29 C 6.488258 5.517875 4.955798 3.765195 2.422334 30 C 5.126353 4.131489 3.774831 2.485975 1.400777 31 C 8.831511 7.726766 6.621533 5.705482 4.230376 32 H 6.297340 7.325365 9.051904 9.463125 10.891669 33 H 5.004943 6.456874 8.791501 8.601570 9.775763 34 H 2.958420 3.054221 4.257363 4.664322 6.007874 35 H 4.882086 5.286709 6.702712 6.299709 7.006775 36 H 1.085501 2.132713 4.487613 3.914823 4.949144 37 H 4.931510 3.482868 1.080120 2.213077 2.945958 38 H 6.298315 4.843650 2.718544 2.735317 2.162842 39 H 8.231110 6.870132 5.065361 4.654247 3.406312 40 H 6.949334 6.155248 5.899433 4.635147 3.406689 41 H 4.468843 3.733019 4.043200 2.677205 2.147321 42 H 2.751395 4.143584 6.476991 6.201779 7.348575 43 H 3.087647 4.117415 6.093165 6.141813 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915071 13.234427 13.614933 12.740929 11.365926 33 H 11.059553 12.181587 12.161585 11.015698 9.766449 34 H 6.925255 8.205030 8.662641 7.960877 6.634021 35 H 8.108823 8.964819 8.854960 7.867064 6.880735 36 H 6.273115 7.337234 7.316511 6.226988 4.935295 37 H 2.908849 4.244462 5.283935 5.315335 4.317329 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615711 9.730550 9.748907 8.657794 7.388447 43 H 8.523865 9.739742 9.983881 9.070069 7.753034 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451871 4.168926 0.000000 34 H 10.058744 5.528117 6.131057 0.000000 35 H 9.979484 7.856290 7.020230 4.186050 0.000000 36 H 8.635686 6.862991 4.858765 3.969438 5.130715 37 H 6.626192 9.746401 9.768493 4.951866 7.500192 38 H 4.586269 11.770380 11.275335 6.808552 8.466383 39 H 2.674212 14.048097 13.162835 8.982028 9.872164 40 H 2.674195 13.215018 11.195971 8.583377 8.043692 41 H 4.599858 10.737630 8.880363 6.245633 6.217216 42 H 11.057531 5.194269 2.568165 4.799992 6.248262 43 H 11.346366 4.809670 3.514615 4.755880 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626496 2.240990 0.000000 39 H 8.338395 4.694443 2.459315 0.000000 40 H 6.546138 6.338412 4.959185 4.301993 0.000000 41 H 4.126986 4.792736 4.296607 4.958212 2.482295 42 H 2.485798 7.482426 8.850120 10.701349 8.920675 43 H 3.242060 6.968849 8.560488 10.613164 9.504466 41 42 43 41 H 0.000000 42 H 6.565482 0.000000 43 H 7.117900 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637785 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051716399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000200 -0.000165 0.000104 Rot= 1.000000 0.000003 -0.000002 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 709. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000122 -0.000000110 -0.000001067 2 9 0.000000188 0.000001414 -0.000000102 3 9 0.000000334 0.000001353 0.000001003 4 8 0.000000123 0.000000884 -0.000000798 5 1 0.000000123 0.000001240 -0.000000903 6 7 0.000000332 0.000002580 0.000000221 7 7 0.000000261 0.000001780 -0.000000551 8 7 0.000000225 0.000001665 0.000000024 9 7 -0.000000070 -0.000000736 -0.000000018 10 7 -0.000000532 -0.000003644 0.000000668 11 6 0.000000387 0.000002540 -0.000000442 12 6 0.000000418 0.000001944 0.000000231 13 6 0.000000150 0.000000931 0.000000062 14 6 0.000000045 0.000000764 -0.000000133 15 6 0.000000040 0.000000869 0.000000173 16 6 0.000000270 0.000001031 -0.000000127 17 6 0.000000211 0.000001333 0.000000222 18 6 0.000000210 0.000001112 0.000000842 19 6 0.000000373 0.000001356 0.000001101 20 6 0.000000029 0.000001009 0.000000814 21 6 0.000000076 0.000000218 0.000000063 22 6 0.000000004 -0.000000230 -0.000000310 23 6 -0.000000183 -0.000000827 -0.000000973 24 6 -0.000000232 -0.000001025 -0.000000402 25 6 -0.000000276 -0.000001593 -0.000000192 26 6 -0.000000369 -0.000002005 -0.000000578 27 6 -0.000000390 -0.000002370 -0.000000305 28 6 -0.000000402 -0.000002642 0.000000291 29 6 -0.000000387 -0.000002380 0.000000747 30 6 -0.000000252 -0.000001777 0.000000446 31 6 -0.000000389 -0.000003414 0.000000173 32 1 0.000000380 0.000002815 -0.000000693 33 1 0.000000311 0.000001848 0.000000807 34 1 0.000000121 0.000001003 -0.000000580 35 1 0.000000229 0.000001110 0.000001083 36 1 0.000000043 0.000000052 0.000000444 37 1 -0.000000268 -0.000001037 -0.000001373 38 1 -0.000000331 -0.000001941 -0.000001066 39 1 -0.000000445 -0.000002858 -0.000000689 40 1 -0.000000319 -0.000002432 0.000001073 41 1 -0.000000184 -0.000001436 0.000000676 42 1 0.000000174 0.000000846 0.000000463 43 1 0.000000092 0.000000760 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000045 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 154 DE= -9.18D-10 DEPred=-9.10D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00006 0.00042 0.00164 0.00288 0.00342 Eigenvalues --- 0.00780 0.01062 0.01468 0.01624 0.01744 Eigenvalues --- 0.01788 0.01830 0.01842 0.01995 0.02003 Eigenvalues --- 0.02079 0.02108 0.02148 0.02167 0.02179 Eigenvalues --- 0.02200 0.02203 0.02211 0.02256 0.02368 Eigenvalues --- 0.02378 0.02530 0.02659 0.02706 0.02972 Eigenvalues --- 0.03169 0.03608 0.03684 0.04904 0.05488 Eigenvalues --- 0.05762 0.05853 0.06593 0.06624 0.06896 Eigenvalues --- 0.07374 0.08141 0.09050 0.10299 0.12067 Eigenvalues --- 0.12652 0.13617 0.14336 0.14970 0.15555 Eigenvalues --- 0.15698 0.15846 0.15942 0.16004 0.16090 Eigenvalues --- 0.16342 0.16628 0.17793 0.18862 0.20468 Eigenvalues --- 0.21620 0.22214 0.22373 0.22962 0.23217 Eigenvalues --- 0.23969 0.24401 0.24549 0.24843 0.25290 Eigenvalues --- 0.25404 0.25997 0.27253 0.27442 0.28580 Eigenvalues --- 0.29274 0.30012 0.30698 0.31930 0.32296 Eigenvalues --- 0.32673 0.33510 0.34228 0.34599 0.34767 Eigenvalues --- 0.34920 0.35026 0.35130 0.35300 0.35427 Eigenvalues --- 0.35460 0.35592 0.35662 0.35752 0.35961 Eigenvalues --- 0.36196 0.36680 0.36899 0.38568 0.40544 Eigenvalues --- 0.41603 0.42572 0.44044 0.45898 0.46084 Eigenvalues --- 0.46723 0.47096 0.48011 0.48936 0.49838 Eigenvalues --- 0.50071 0.52139 0.52301 0.53098 0.53264 Eigenvalues --- 0.55115 0.55556 0.56986 0.60533 0.61276 Eigenvalues --- 0.64203 0.67008 1.29643 Eigenvalue 1 is 6.40D-05 Eigenvector: D88 D25 D24 D23 D87 1 -0.28769 -0.28274 -0.26096 -0.25499 -0.24832 D86 D85 D57 D53 D22 1 -0.24601 -0.20664 -0.19807 -0.17930 -0.17416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.23976249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.57151 0.39206 0.03642 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008994 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 3.29515 -0.00000 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00001 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00001 0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 0.00000 1.96315 A19 1.87327 0.00000 -0.00000 0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-3.111737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646921 5.300937 7.296880 2 9 0 -1.111810 7.920901 3.842833 3 9 0 3.888585 9.620324 3.883693 4 8 0 3.115290 5.624532 4.903759 5 1 0 3.257215 5.387643 3.965618 6 7 0 5.255987 7.457462 0.950129 7 7 0 4.349307 6.053437 2.457863 8 7 0 4.951160 7.088685 3.082009 9 7 0 2.054272 7.542673 8.479330 10 7 0 -0.391017 9.413494 15.446511 11 6 0 4.555361 6.320528 1.180829 12 6 0 5.483248 7.914971 2.169708 13 6 0 4.939554 7.173711 4.534417 14 6 0 3.539847 6.927031 5.063280 15 6 0 2.419495 8.005371 4.927436 16 6 0 1.063637 7.509136 4.595357 17 6 0 0.117152 8.359832 4.155061 18 6 0 0.345542 9.791170 4.256612 19 6 0 1.633149 10.179871 4.202753 20 6 0 2.658719 9.344424 4.365332 21 6 0 3.075552 7.577830 6.296619 22 6 0 2.296286 6.917806 7.364836 23 6 0 1.009117 5.522560 8.872324 24 6 0 1.323793 6.765006 9.351213 25 6 0 0.953305 7.318351 10.667590 26 6 0 0.295914 6.536045 11.626662 27 6 0 -0.053059 7.070022 12.856726 28 6 0 0.257721 8.404737 13.144185 29 6 0 0.917474 9.195949 12.197636 30 6 0 1.260779 8.651246 10.969302 31 6 0 -0.101664 8.963461 14.419485 32 1 0 4.187230 5.673328 0.398030 33 1 0 6.011059 8.818774 2.437580 34 1 0 0.834594 6.458332 4.722737 35 1 0 -0.485966 10.427094 4.555301 36 1 0 3.702757 8.371876 6.689578 37 1 0 0.445159 4.733825 9.348251 38 1 0 0.056659 5.498981 11.418453 39 1 0 -0.561313 6.461146 13.595745 40 1 0 1.155874 10.228456 12.427074 41 1 0 1.771207 9.254592 10.228269 42 1 0 5.326052 8.148664 4.820275 43 1 0 5.584856 6.391787 4.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138604 0.000000 3 F 5.944073 5.281445 0.000000 4 O 2.826278 4.926180 4.195816 0.000000 5 H 3.701064 5.051818 4.280296 0.977941 0.000000 6 N 7.612963 7.009377 3.892757 4.855246 4.168023 7 N 5.593320 5.935434 3.868842 2.772934 1.977188 8 N 5.646165 6.166932 2.860238 2.972025 2.558077 9 N 2.567003 5.627099 5.366677 4.194011 5.144398 10 N 9.353225 11.721464 12.331121 11.738826 12.701496 11 C 6.848699 6.462530 4.317258 4.051966 3.210998 12 C 6.916536 6.803982 2.896364 4.281164 3.816792 13 C 4.688275 6.136415 2.741148 2.421633 2.518697 14 C 3.349077 4.910721 2.960890 1.379202 1.911664 15 C 3.677649 3.695080 2.419855 2.480541 2.911936 16 C 3.537597 2.338464 3.597765 2.802877 3.115942 17 C 4.644142 1.341825 3.985748 4.126893 4.327794 18 C 5.576648 2.406864 3.566708 5.044915 5.287113 19 C 5.777354 3.573135 2.345609 4.841411 5.065499 20 C 5.095831 4.064027 1.349320 3.786285 4.021702 21 C 2.868057 4.865467 3.264203 2.399377 3.203668 22 C 1.743719 5.002582 4.685870 2.898314 3.849606 23 C 1.714041 5.962059 7.068907 4.493982 5.398881 24 C 2.543265 6.132740 6.680177 4.928487 5.885566 25 C 3.989079 7.155772 7.741847 6.384743 7.345207 26 C 4.700821 8.030411 9.075992 7.346915 8.293354 27 C 6.077128 9.115658 10.126990 8.682025 9.635358 28 C 6.764202 9.414078 10.020855 9.154226 10.116616 29 C 6.302430 8.691747 8.839074 8.413444 9.367161 30 C 4.986016 7.546465 7.619077 7.027874 7.980505 31 C 8.197752 10.675809 11.285232 10.585191 11.547809 32 H 7.361113 6.708061 5.274260 4.631742 3.697868 33 H 7.418468 7.315476 2.690469 4.966961 4.657383 34 H 2.936945 2.588790 4.475383 2.435069 2.754759 35 H 6.192168 2.679607 4.498736 6.012908 6.305173 36 H 3.745123 5.611363 3.076710 3.328988 4.064986 37 H 2.444171 6.549140 8.099164 5.260843 6.108018 38 H 4.422163 8.038721 9.404347 7.198071 8.111764 39 H 6.774812 9.876903 11.140285 9.474594 10.415033 40 H 7.130250 9.173679 8.990378 9.035247 9.972229 41 H 4.923401 7.131922 6.698559 6.582879 7.508816 42 H 5.270591 6.515623 2.260372 3.356439 3.554401 43 H 4.715363 6.956686 3.797953 2.586317 2.717149 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182122 6.613855 6.142405 0.000000 10 N 15.679918 14.229042 13.668376 7.617153 0.000000 11 C 1.355256 1.320838 2.088351 7.811351 15.412423 12 C 1.322246 2.198673 1.340954 7.190815 14.595413 13 C 3.609399 2.432176 1.454940 4.901360 12.349309 14 C 4.488264 2.864715 2.437903 3.775625 11.377420 15 C 4.915778 3.692291 3.264237 3.600476 10.978740 16 C 5.555732 4.181336 4.192832 4.008458 11.112613 17 C 6.123193 5.109900 5.112230 4.808273 11.351885 18 C 6.363293 5.765091 5.467616 5.080044 11.220473 19 C 5.578174 5.239238 4.671263 5.041952 11.450183 20 C 4.687221 4.162586 3.462739 4.531738 11.493398 21 C 5.775270 4.322300 3.753783 2.410078 9.955265 22 C 7.085163 5.388916 5.041841 1.300434 8.874882 23 C 9.194614 7.251483 7.177757 2.308170 7.766574 24 C 9.301605 7.561636 7.250205 1.377877 6.863507 25 C 10.628333 8.973987 8.577682 2.459863 5.388406 26 C 11.808459 10.036422 9.746169 3.743103 4.831443 27 C 13.042360 11.338017 10.981241 4.881172 3.508997 28 C 13.212684 11.681916 11.180686 5.072634 2.595989 29 C 12.179961 10.794259 10.188515 4.225095 3.509226 30 C 10.852218 9.419778 8.847028 2.838754 4.832686 31 C 14.573813 13.090446 12.553253 6.477047 1.158032 32 H 2.151788 2.100873 3.128989 8.564542 16.168055 33 H 2.153095 3.226286 2.128822 7.333985 14.511119 34 H 5.897419 4.200810 4.476097 4.095779 11.190820 35 H 7.401757 6.848941 6.548122 5.492786 10.938686 36 H 6.015808 4.868325 4.027361 2.570660 9.722543 37 H 10.054389 8.028773 8.069399 3.351701 7.732223 38 H 11.851350 9.951202 9.796918 4.099461 5.634632 39 H 13.955115 12.179196 11.887800 5.847109 3.488653 40 H 12.498384 11.270047 10.563740 4.858521 3.489132 41 H 10.072599 8.790518 8.116174 2.463651 5.650710 42 H 3.932009 3.305298 2.070185 4.945752 12.132666 43 H 4.146395 2.796524 2.086433 5.127387 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481677 2.537108 0.000000 14 C 4.058638 3.622926 1.516485 0.000000 15 C 4.630085 4.123084 2.682689 1.560916 0.000000 16 C 5.026324 5.057810 3.890881 2.586390 1.481512 17 C 5.718612 5.738860 4.980598 3.820029 2.454178 18 C 6.263255 5.854170 5.294639 4.365499 2.817864 19 C 5.706652 4.907780 4.480994 3.867424 2.423212 20 C 4.783540 3.852540 3.153219 2.665953 1.471819 21 C 5.471924 4.789787 2.596762 1.469773 1.577297 22 C 6.610757 6.175793 3.881189 2.616044 2.671872 23 C 8.507156 8.406339 6.082111 4.783926 4.869872 24 C 8.797486 8.378394 6.036745 4.829442 4.723226 25 C 10.196523 9.648333 7.316209 6.184789 5.964149 26 C 11.282941 10.873999 8.501174 7.331708 7.179703 27 C 12.574810 12.065529 9.705554 8.582961 8.358352 28 C 12.881597 12.164915 9.877403 8.846298 8.505746 29 C 11.952920 11.092634 8.887716 7.932456 7.518600 30 C 10.587763 9.787962 7.558058 6.561110 6.185784 31 C 14.280581 13.503615 11.239736 10.244326 9.867784 32 H 1.080353 3.137430 4.463949 4.873955 5.392480 33 H 3.152731 1.080371 2.872469 4.071840 4.445260 34 H 5.138892 5.499976 4.171082 2.766594 2.224217 35 H 7.325703 6.901690 6.326231 5.358698 3.800648 36 H 5.939804 4.879358 2.758620 2.181504 2.210482 37 H 9.279988 9.329175 7.023221 5.722607 5.843340 38 H 11.212592 10.992005 8.604496 7.386484 7.348353 39 H 13.428710 13.007868 10.624262 9.478371 9.295667 40 H 12.381698 11.370661 9.270477 8.414760 7.923598 41 H 9.910420 8.972973 6.840208 5.934874 5.484492 42 H 4.145071 2.665488 1.087028 2.177606 2.912060 43 H 3.901831 3.166316 1.093320 2.117273 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416213 1.452998 0.000000 19 C 2.758861 2.369192 1.346077 0.000000 20 C 2.442434 2.733716 2.358429 1.332741 0.000000 21 C 2.635681 3.734961 4.063675 3.638052 2.650373 22 C 3.088545 4.138928 4.660759 4.591252 3.875159 23 C 4.716132 5.576583 6.321879 6.624565 6.135210 24 C 4.820744 5.567714 6.005797 6.185761 5.770133 25 C 6.076231 6.648072 6.898177 7.102436 6.836070 26 C 7.139717 7.693047 8.057042 8.377356 8.136139 27 C 8.348057 8.798384 9.029147 9.349103 9.199480 28 C 8.633312 8.990335 8.995491 9.219117 9.149648 29 C 7.788540 8.125430 7.983812 8.086931 8.024896 30 C 6.478461 6.915684 6.870028 6.947053 6.785805 31 C 9.999324 10.284486 10.206326 10.434120 10.433161 32 H 5.544780 6.156145 6.826701 6.427144 5.617186 33 H 5.554110 6.156177 6.029304 4.912689 3.902655 34 H 1.082994 2.110138 3.400625 3.841606 3.432885 35 H 3.304142 2.190323 1.088587 2.162420 3.331262 36 H 3.477792 4.390955 4.382306 3.706268 2.727266 37 H 5.538490 6.342297 7.177148 7.585967 7.140515 38 H 7.183966 7.806727 8.354538 8.744278 8.444209 39 H 9.205744 9.653591 9.956447 10.337934 10.192273 40 H 8.290899 8.543822 8.222184 8.238302 8.248136 41 H 5.939442 6.357700 6.162883 6.097708 5.930411 42 H 4.315990 5.255449 5.274563 4.259656 2.958290 43 H 4.670251 5.864382 6.283178 5.524002 4.197007 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613846 2.216931 1.368220 0.000000 25 C 4.865865 3.587787 2.539874 1.475229 0.000000 26 C 6.100906 4.723387 3.020295 2.507315 1.401423 27 C 7.285676 5.975236 4.404352 3.778542 2.422139 28 C 7.450712 6.306155 5.207719 4.267536 2.792418 29 C 6.488267 5.517881 4.955793 3.765196 2.422333 30 C 5.126362 4.131497 3.774828 2.485977 1.400778 31 C 8.831513 7.726768 6.621527 5.705481 4.230374 32 H 6.297326 7.325352 9.051895 9.463114 10.891659 33 H 5.004930 6.456862 8.791495 8.601555 9.775745 34 H 2.958424 3.054234 4.257370 4.664349 6.007911 35 H 4.882100 5.286730 6.702716 6.299752 7.006843 36 H 1.085500 2.132710 4.487614 3.914818 4.949139 37 H 4.931510 3.482870 1.080120 2.213076 2.945954 38 H 6.298294 4.843636 2.718548 2.735312 2.162841 39 H 8.231100 6.870126 5.065362 4.654246 3.406312 40 H 6.949349 6.155258 5.899427 4.635149 3.406689 41 H 4.468861 3.733032 4.043195 2.677208 2.147323 42 H 2.751399 4.143584 6.476995 6.201773 7.348566 43 H 3.087659 4.117425 6.093183 6.141819 7.421082 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416022 2.790844 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915066 13.234422 13.614923 12.740913 11.365910 33 H 11.059519 12.181554 12.161567 11.015696 9.766448 34 H 6.925344 8.205113 8.662682 7.960875 6.634009 35 H 8.108991 8.964988 8.855051 7.867060 6.880709 36 H 6.273090 7.337213 7.316509 6.227006 4.935316 37 H 2.908853 4.244460 5.283924 5.315320 4.317318 38 H 1.084479 2.132800 3.385557 3.875010 3.404176 39 H 2.148892 1.084067 2.156912 3.408910 3.874888 40 H 3.874802 3.409080 2.155662 1.084227 2.150278 41 H 3.394480 3.874156 3.393444 2.147255 1.083371 42 H 8.615668 9.730512 9.748899 8.657819 7.388476 43 H 8.523815 9.739700 9.983885 9.070120 7.753092 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451853 4.168927 0.000000 34 H 10.058786 5.528064 6.131021 0.000000 35 H 9.979581 7.856205 7.020169 4.186047 0.000000 36 H 8.635685 6.862977 4.858751 3.969442 5.130736 37 H 6.626180 9.746396 9.768492 4.951865 7.500178 38 H 4.586271 11.770376 11.275282 6.808682 8.466616 39 H 2.674212 14.048096 13.162793 8.982139 9.872388 40 H 2.674194 13.215000 11.195982 8.583348 8.043625 41 H 4.599858 10.737608 8.880378 6.245574 6.217086 42 H 11.057524 5.194271 2.568173 4.799993 6.248280 43 H 11.346371 4.809661 3.514634 4.755865 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626449 2.241012 0.000000 39 H 8.338365 4.694446 2.459319 0.000000 40 H 6.546172 6.338394 4.959186 4.301994 0.000000 41 H 4.127034 4.792721 4.296607 4.958214 2.482295 42 H 2.485801 7.482434 8.850045 10.701292 8.920724 43 H 3.242077 6.968875 8.560388 10.613092 9.504551 41 42 43 41 H 0.000000 42 H 6.565547 0.000000 43 H 7.118007 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062355125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000118 0.000092 -0.000063 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2880 907. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000847 -0.000000262 -0.000001056 2 9 -0.000000392 0.000001054 0.000000078 3 9 -0.000000022 0.000001262 0.000000962 4 8 0.000000254 0.000000985 -0.000002104 5 1 0.000000057 0.000000762 -0.000000200 6 7 0.000000249 0.000002851 -0.000000905 7 7 0.000000720 0.000001989 -0.000000956 8 7 -0.000000140 0.000002221 -0.000000314 9 7 -0.000000745 -0.000000455 0.000001072 10 7 -0.000000720 -0.000003455 0.000000935 11 6 0.000000883 0.000001914 -0.000000325 12 6 0.000000749 0.000001410 0.000001054 13 6 -0.000000398 0.000000988 0.000000373 14 6 0.000000416 0.000000288 0.000001060 15 6 -0.000000405 0.000001560 0.000000062 16 6 0.000000295 0.000000968 -0.000000145 17 6 0.000000906 0.000001330 -0.000000229 18 6 0.000000695 0.000001298 0.000001456 19 6 0.000000190 0.000001973 0.000001124 20 6 0.000000368 0.000000501 0.000000648 21 6 0.000000504 0.000000334 -0.000000367 22 6 0.000000013 -0.000000735 -0.000000342 23 6 0.000000738 -0.000000544 -0.000000764 24 6 -0.000000324 -0.000000891 -0.000000113 25 6 0.000000110 -0.000001247 -0.000000429 26 6 0.000000275 -0.000001929 -0.000001361 27 6 -0.000000327 -0.000002179 0.000000203 28 6 -0.000000286 -0.000002827 -0.000000206 29 6 -0.000000492 -0.000002149 0.000001231 30 6 -0.000000771 -0.000003229 -0.000000153 31 6 -0.000000202 -0.000003496 0.000000260 32 1 -0.000000019 0.000003119 -0.000000689 33 1 0.000000178 0.000001603 0.000000865 34 1 0.000000024 0.000000954 -0.000000583 35 1 0.000000156 0.000001207 0.000000801 36 1 0.000000123 0.000000427 0.000000573 37 1 -0.000000297 -0.000000972 -0.000001463 38 1 -0.000000678 -0.000001783 -0.000001000 39 1 -0.000000618 -0.000002799 -0.000000764 40 1 -0.000000341 -0.000002513 0.000001077 41 1 -0.000000146 -0.000001356 0.000000587 42 1 0.000000179 0.000000917 0.000000298 43 1 0.000000090 0.000000909 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001350 RMS 0.000000276 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 70 84 88 90 91 93 99 109 116 117 118 119 120 121 122 123 128 129 130 131 132 136 137 140 145 146 150 151 153 155 DE= 1.97D-10 DEPred=-3.11D-11 R=-6.33D+00 Trust test=-6.33D+00 RLast= 3.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00068 0.00226 0.00312 0.00476 Eigenvalues --- 0.00873 0.01015 0.01456 0.01637 0.01716 Eigenvalues --- 0.01751 0.01830 0.01937 0.01983 0.02011 Eigenvalues --- 0.02095 0.02105 0.02161 0.02179 0.02197 Eigenvalues --- 0.02205 0.02213 0.02247 0.02314 0.02331 Eigenvalues --- 0.02341 0.02549 0.02725 0.02802 0.02997 Eigenvalues --- 0.03243 0.03628 0.03915 0.05254 0.05555 Eigenvalues --- 0.05905 0.05972 0.06543 0.06710 0.06885 Eigenvalues --- 0.07430 0.08044 0.09020 0.10331 0.11910 Eigenvalues --- 0.12795 0.13214 0.14969 0.15125 0.15494 Eigenvalues --- 0.15685 0.15850 0.15941 0.16002 0.16093 Eigenvalues --- 0.16351 0.17064 0.18048 0.18833 0.20608 Eigenvalues --- 0.21836 0.22468 0.22516 0.22932 0.23232 Eigenvalues --- 0.23908 0.24282 0.24562 0.24792 0.25312 Eigenvalues --- 0.25392 0.25883 0.27154 0.27862 0.28520 Eigenvalues --- 0.29520 0.30658 0.30882 0.32160 0.32324 Eigenvalues --- 0.32704 0.33783 0.34169 0.34621 0.34957 Eigenvalues --- 0.35081 0.35098 0.35196 0.35422 0.35433 Eigenvalues --- 0.35532 0.35665 0.35798 0.35942 0.36008 Eigenvalues --- 0.36434 0.36574 0.37327 0.39223 0.41411 Eigenvalues --- 0.42196 0.42590 0.43658 0.45047 0.45939 Eigenvalues --- 0.46216 0.47212 0.48116 0.48800 0.49413 Eigenvalues --- 0.50602 0.51847 0.52374 0.52770 0.53718 Eigenvalues --- 0.54861 0.55978 0.56810 0.61043 0.61850 Eigenvalues --- 0.64317 0.67686 1.29226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.99059231D-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: 0.65779 0.34221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05418 0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00001 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92409 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 -0.00000 0.00000 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0.01179 D91 0.00485 -0.00000 -0.00000 -0.00000 -0.00001 0.00484 D92 -3.13110 -0.00000 -0.00001 -0.00001 -0.00002 -3.13112 D93 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D94 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D95 -0.00377 0.00000 0.00000 0.00000 0.00001 -0.00376 D96 3.13893 0.00000 0.00000 0.00000 0.00001 3.13894 D97 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D99 3.13356 0.00000 0.00001 0.00001 0.00001 3.13357 D100 -0.00533 0.00000 0.00000 0.00000 0.00001 -0.00532 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13786 0.00000 0.00000 0.00001 0.00001 3.13788 D104 -0.00215 0.00000 0.00000 0.00000 0.00001 -0.00215 D105 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.838583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646931 5.300936 7.296885 2 9 0 -1.111824 7.920880 3.842840 3 9 0 3.888562 9.620329 3.883681 4 8 0 3.115296 5.624537 4.903762 5 1 0 3.257231 5.387637 3.965626 6 7 0 5.256006 7.457458 0.950126 7 7 0 4.349317 6.053439 2.457863 8 7 0 4.951160 7.088694 3.082008 9 7 0 2.054268 7.542678 8.479332 10 7 0 -0.391012 9.413499 15.446513 11 6 0 4.555380 6.320523 1.180828 12 6 0 5.483256 7.914973 2.169706 13 6 0 4.939549 7.173728 4.534415 14 6 0 3.539844 6.927039 5.063281 15 6 0 2.419483 8.005372 4.927430 16 6 0 1.063628 7.509128 4.595356 17 6 0 0.117139 8.359818 4.155057 18 6 0 0.345523 9.791157 4.256600 19 6 0 1.633127 10.179871 4.202741 20 6 0 2.658699 9.344424 4.365323 21 6 0 3.075543 7.577840 6.296616 22 6 0 2.296283 6.917811 7.364836 23 6 0 1.009142 5.522552 8.872334 24 6 0 1.323803 6.765003 9.351219 25 6 0 0.953313 7.318347 10.667595 26 6 0 0.295867 6.536059 11.626644 27 6 0 -0.053105 7.070037 12.856709 28 6 0 0.257729 8.404735 13.144190 29 6 0 0.917531 9.195930 12.197661 30 6 0 1.260833 8.651225 10.969326 31 6 0 -0.101657 8.963461 14.419488 32 1 0 4.187247 5.673322 0.398031 33 1 0 6.011064 8.818777 2.437579 34 1 0 0.834588 6.458325 4.722748 35 1 0 -0.485995 10.427079 4.555269 36 1 0 3.702739 8.371894 6.689572 37 1 0 0.445199 4.733809 9.348266 38 1 0 0.056556 5.499012 11.418417 39 1 0 -0.561407 6.461176 13.595708 40 1 0 1.155970 10.228425 12.427113 41 1 0 1.771299 9.254559 10.228309 42 1 0 5.326038 8.148687 4.820267 43 1 0 5.584858 6.391814 4.943726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944074 5.281444 0.000000 4 O 2.826278 4.926184 4.195814 0.000000 5 H 3.701062 5.051834 4.280300 0.977939 0.000000 6 N 7.612972 7.009408 3.892770 4.855252 4.168033 7 N 5.593325 5.935449 3.868844 2.772939 1.977194 8 N 5.646166 6.166942 2.860239 2.972027 2.558080 9 N 2.567004 5.627098 5.366682 4.194013 5.144401 10 N 9.353225 11.721463 12.331123 11.738825 12.701495 11 C 6.848706 6.462558 4.317265 4.051972 3.211007 12 C 6.916541 6.804006 2.896377 4.281168 3.816798 13 C 4.688274 6.136418 2.741146 2.421634 2.518698 14 C 3.349077 4.910724 2.960890 1.379203 1.911668 15 C 3.677652 3.695078 2.419853 2.480543 2.911945 16 C 3.537599 2.338463 3.597763 2.802881 3.115955 17 C 4.644147 1.341825 3.985745 4.126896 4.327808 18 C 5.576655 2.406864 3.566704 5.044917 5.287126 19 C 5.777363 3.573140 2.345607 4.841418 5.065515 20 C 5.095833 4.064026 1.349321 3.786285 4.021711 21 C 2.868058 4.865463 3.264202 2.399378 3.203671 22 C 1.743720 5.002579 4.685872 2.898315 3.849608 23 C 1.714039 5.962071 7.068910 4.493979 5.398878 24 C 2.543265 6.132746 6.680183 4.928487 5.885566 25 C 3.989078 7.155775 7.741853 6.384742 7.345206 26 C 4.700822 8.030376 9.075993 7.346918 8.293356 27 C 6.077129 9.115627 10.126992 8.682028 9.635359 28 C 6.764202 9.414080 10.020860 9.154225 10.116616 29 C 6.302429 8.691781 8.839083 8.413440 9.367159 30 C 4.986014 7.546503 7.619087 7.027869 7.980503 31 C 8.197752 10.675809 11.285236 10.585190 11.547808 32 H 7.361118 6.708083 5.274261 4.631746 3.697876 33 H 7.418471 7.315498 2.690485 4.966961 4.657387 34 H 2.936942 2.588788 4.475384 2.435077 2.754778 35 H 6.192187 2.679599 4.498735 6.012916 6.305188 36 H 3.745125 5.611355 3.076709 3.328991 4.064991 37 H 2.444169 6.549157 8.099167 5.260839 6.108013 38 H 4.422167 8.038652 9.404348 7.198082 8.111770 39 H 6.774813 9.876848 11.140284 9.474599 10.415035 40 H 7.130248 9.173734 8.990388 9.035240 9.972225 41 H 4.923398 7.131992 6.698574 6.582870 7.508813 42 H 5.270593 6.515622 2.260367 3.356440 3.554402 43 H 4.715361 6.956690 3.797949 2.586319 2.717149 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182135 6.613862 6.142410 0.000000 10 N 15.679927 14.229046 13.668376 7.617150 0.000000 11 C 1.355257 1.320838 2.088351 7.811363 15.412432 12 C 1.322247 2.198672 1.340954 7.190824 14.595418 13 C 3.609401 2.432178 1.454941 4.901361 12.349305 14 C 4.488273 2.864721 2.437907 3.775626 11.377417 15 C 4.915792 3.692298 3.264241 3.600483 10.978744 16 C 5.555754 4.181347 4.192838 4.008462 11.112615 17 C 6.123217 5.109910 5.112235 4.808279 11.351891 18 C 6.363314 5.765099 5.467620 5.080053 11.220484 19 C 5.578197 5.239249 4.671269 5.041962 11.450191 20 C 4.687239 4.162592 3.462743 4.531744 11.493401 21 C 5.775280 4.322305 3.753786 2.410081 9.955263 22 C 7.085174 5.388922 5.041845 1.300435 8.874880 23 C 9.194623 7.251486 7.177757 2.308169 7.766577 24 C 9.301617 7.561641 7.250207 1.377876 6.863507 25 C 10.628345 8.973992 8.577683 2.459862 5.388407 26 C 11.808471 10.036430 9.746178 3.743104 4.831444 27 C 13.042372 11.338025 10.981248 4.881172 3.508999 28 C 13.212694 11.681921 11.180687 5.072632 2.595989 29 C 12.179970 10.794261 10.188510 4.225089 3.509225 30 C 10.852228 9.419779 8.847023 2.838747 4.832686 31 C 14.573823 13.090450 12.553254 6.477044 1.158032 32 H 2.151789 2.100872 3.128989 8.564550 16.168061 33 H 2.153095 3.226284 2.128819 7.333992 14.511121 34 H 5.897446 4.200828 4.476110 4.095775 11.190813 35 H 7.401775 6.848947 6.548126 5.492812 10.938719 36 H 6.015818 4.868332 4.027366 2.570661 9.722538 37 H 10.054396 8.028775 8.069397 3.351700 7.732228 38 H 11.851367 9.951217 9.796937 4.099469 5.634632 39 H 13.955128 12.179205 11.887811 5.847110 3.488656 40 H 12.498391 11.270045 10.563729 4.858513 3.489130 41 H 10.072608 8.790516 8.116163 2.463641 5.650708 42 H 3.932008 3.305299 2.070184 4.945755 12.132664 43 H 4.146394 2.796529 2.086435 5.127383 12.455927 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058647 3.622933 1.516485 0.000000 15 C 4.630097 4.123096 2.682690 1.560918 0.000000 16 C 5.026342 5.057826 3.890883 2.586393 1.481511 17 C 5.718632 5.738878 4.980598 3.820031 2.454176 18 C 6.263272 5.854187 5.294638 4.365501 2.817863 19 C 5.706670 4.907799 4.480996 3.867430 2.423216 20 C 4.783553 3.852556 3.153219 2.665954 1.471818 21 C 5.471933 4.789795 2.596763 1.469773 1.577298 22 C 6.610766 6.175801 3.881190 2.616044 2.671875 23 C 8.507163 8.406343 6.082107 4.783924 4.869880 24 C 8.797496 8.378402 6.036744 4.829442 4.723234 25 C 10.196533 9.648340 7.316207 6.184788 5.964156 26 C 11.282951 10.874010 8.501183 7.331712 7.179701 27 C 12.574820 12.065540 9.705562 8.582963 8.358350 28 C 12.881606 12.164921 9.877400 8.846296 8.505752 29 C 11.952929 11.092636 8.887702 7.932450 7.518613 30 C 10.587771 9.787964 7.558044 6.561103 6.185799 31 C 14.280590 13.503621 11.239732 10.244324 9.867789 32 H 1.080353 3.137430 4.463950 4.873961 5.392486 33 H 3.152731 1.080370 2.872464 4.071844 4.445271 34 H 5.138918 5.499997 4.171088 2.766599 2.224217 35 H 7.325716 6.901706 6.326235 5.358706 3.800654 36 H 5.939813 4.879366 2.758623 2.181505 2.210482 37 H 9.279994 9.329178 7.023215 5.722603 5.843348 38 H 11.212606 10.992025 8.604521 7.386495 7.348345 39 H 13.428720 13.007882 10.624277 9.478375 9.295659 40 H 12.381705 11.370659 9.270454 8.414751 7.923615 41 H 9.910428 8.972971 6.840182 5.934864 5.484517 42 H 4.145070 2.665485 1.087028 2.177606 2.912059 43 H 3.901834 3.166311 1.093320 2.117272 3.552947 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758867 2.369196 1.346078 0.000000 20 C 2.442433 2.733713 2.358426 1.332742 0.000000 21 C 2.635680 3.734959 4.063674 3.638055 2.650372 22 C 3.088546 4.138929 4.660763 4.591259 3.875161 23 C 4.716142 5.576599 6.321897 6.624582 6.135217 24 C 4.820752 5.567726 6.005813 6.185777 5.770140 25 C 6.076236 6.648082 6.898192 7.102451 6.836078 26 C 7.139701 7.693027 8.057027 8.377349 8.136134 27 C 8.348045 8.798368 9.029135 9.349097 9.199476 28 C 8.633316 8.990344 8.995506 9.219129 9.149654 29 C 7.788561 8.125465 7.983854 8.086962 8.024913 30 C 6.478485 6.915723 6.870075 6.947089 6.785825 31 C 9.999327 10.284494 10.206339 10.434130 10.433166 32 H 5.544792 6.156159 6.826710 6.427156 5.617193 33 H 5.554125 6.156194 6.029321 4.912708 3.902672 34 H 1.082994 2.110138 3.400625 3.841612 3.432885 35 H 3.304145 2.190322 1.088587 2.162421 3.331264 36 H 3.477788 4.390950 4.382301 3.706265 2.727264 37 H 5.538502 6.342317 7.177170 7.585987 7.140523 38 H 7.183935 7.806682 8.354498 8.744256 8.444198 39 H 9.205719 9.653556 9.956416 10.337915 10.192262 40 H 8.290930 8.543873 8.222245 8.238345 8.248158 41 H 5.939485 6.357767 6.162960 6.097767 5.930444 42 H 4.315989 5.255446 5.274558 4.259652 2.958287 43 H 4.670254 5.864383 6.283176 5.524003 4.197006 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401423 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517877 4.955794 3.765195 2.422334 30 C 5.126358 4.131492 3.774827 2.485974 1.400777 31 C 8.831512 7.726766 6.621529 5.705481 4.230375 32 H 6.297331 7.325359 9.051901 9.463121 10.891666 33 H 5.004935 6.456867 8.791496 8.601559 9.775750 34 H 2.958421 3.054229 4.257371 4.664347 6.007907 35 H 4.882111 5.286748 6.702751 6.299787 7.006879 36 H 1.085501 2.132712 4.487613 3.914818 4.949138 37 H 4.931510 3.482868 1.080120 2.213076 2.945954 38 H 6.298306 4.843644 2.718550 2.735317 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155251 5.899428 4.635146 3.406689 41 H 4.468853 3.733024 4.043194 2.677205 2.147321 42 H 2.751400 4.143587 6.476993 6.201774 7.348567 43 H 3.087657 4.117423 6.093173 6.141811 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790598 2.428148 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915071 13.234427 13.614929 12.740921 11.365918 33 H 11.059530 12.181564 12.161571 11.015694 9.766446 34 H 6.925320 8.205091 8.662677 7.960885 6.634022 35 H 8.108989 8.964990 8.855087 7.867132 6.880785 36 H 6.273098 7.337219 7.316506 6.226994 4.935304 37 H 2.908851 4.244460 5.283926 5.315324 4.317319 38 H 1.084479 2.132798 3.385556 3.875010 3.404176 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084226 2.150278 41 H 3.394478 3.874155 3.393443 2.147255 1.083371 42 H 8.615682 9.730523 9.748898 8.657806 7.388462 43 H 8.523827 9.739708 9.983875 9.070092 7.753062 31 32 33 34 35 31 C 0.000000 32 H 15.027341 0.000000 33 H 13.451856 4.168927 0.000000 34 H 10.058780 5.528086 6.131039 0.000000 35 H 9.979616 7.856209 7.020186 4.186048 0.000000 36 H 8.635681 6.862983 4.858756 3.969438 5.130743 37 H 6.626183 9.746401 9.768491 4.951869 7.500218 38 H 4.586269 11.770383 11.275303 6.808642 8.466582 39 H 2.674213 14.048100 13.162807 8.982106 9.872366 40 H 2.674195 13.215008 11.195974 8.583367 8.043721 41 H 4.599858 10.737617 8.880370 6.245603 6.217199 42 H 11.057522 5.194270 2.568167 4.799996 6.248281 43 H 11.346360 4.809667 3.514623 4.755872 7.299966 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626468 2.241005 0.000000 39 H 8.338375 4.694445 2.459315 0.000000 40 H 6.546153 6.338398 4.959186 4.301994 0.000000 41 H 4.127010 4.792723 4.296607 4.958213 2.482294 42 H 2.485805 7.482430 8.850074 10.701312 8.920700 43 H 3.242077 6.968862 8.560423 10.613113 9.504510 41 42 43 41 H 0.000000 42 H 6.565519 0.000000 43 H 7.117959 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048664474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000031 -0.000025 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2643 2466. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3402 2663. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000000053 -0.000001113 2 9 -0.000000036 0.000001315 -0.000000094 3 9 0.000000080 0.000001124 0.000001075 4 8 0.000000158 0.000001465 -0.000000068 5 1 0.000000258 0.000001226 -0.000001485 6 7 0.000000339 0.000002369 0.000000071 7 7 0.000000146 0.000001943 -0.000000474 8 7 0.000000176 0.000001170 0.000000177 9 7 -0.000000030 -0.000001022 -0.000000106 10 7 -0.000000468 -0.000003905 0.000000282 11 6 0.000000494 0.000002858 -0.000000158 12 6 0.000000297 0.000001843 0.000000330 13 6 -0.000000423 0.000001088 0.000000170 14 6 -0.000000066 0.000000358 -0.000000565 15 6 0.000000109 0.000001343 0.000000523 16 6 0.000000044 0.000000805 -0.000000200 17 6 0.000000616 0.000001528 0.000000265 18 6 0.000000111 0.000001164 0.000000455 19 6 0.000000394 0.000000953 0.000001336 20 6 0.000000451 0.000001299 0.000000316 21 6 0.000000159 0.000000264 0.000000182 22 6 0.000000039 -0.000000254 -0.000000254 23 6 -0.000000161 -0.000000593 -0.000000712 24 6 -0.000000468 -0.000001015 -0.000000555 25 6 -0.000000334 -0.000001625 -0.000000106 26 6 -0.000000298 -0.000001790 -0.000000842 27 6 -0.000000341 -0.000001968 -0.000000325 28 6 -0.000000391 -0.000002949 0.000000078 29 6 -0.000000517 -0.000002499 0.000000941 30 6 -0.000000202 -0.000002080 0.000000401 31 6 -0.000000457 -0.000002965 0.000000821 32 1 0.000000478 0.000002834 -0.000000821 33 1 0.000000402 0.000002043 0.000000704 34 1 0.000000130 0.000000886 -0.000000657 35 1 0.000000266 0.000001186 0.000001331 36 1 0.000000093 -0.000000023 0.000000442 37 1 -0.000000332 -0.000001159 -0.000001361 38 1 -0.000000266 -0.000002089 -0.000001153 39 1 -0.000000443 -0.000002873 -0.000000609 40 1 -0.000000337 -0.000002409 0.000001113 41 1 -0.000000126 -0.000001354 0.000000585 42 1 0.000000109 0.000000898 0.000000452 43 1 0.000000289 0.000000661 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000123 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 146 153 156 DE= -8.46D-11 DEPred=-6.84D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00006 0.00178 0.00252 0.00280 0.00501 Eigenvalues --- 0.00925 0.01001 0.01433 0.01640 0.01719 Eigenvalues --- 0.01802 0.01830 0.01965 0.01989 0.02011 Eigenvalues --- 0.02096 0.02119 0.02161 0.02166 0.02198 Eigenvalues --- 0.02203 0.02207 0.02258 0.02279 0.02346 Eigenvalues --- 0.02507 0.02556 0.02640 0.02773 0.02984 Eigenvalues --- 0.03223 0.03477 0.03711 0.05005 0.05484 Eigenvalues --- 0.05806 0.05974 0.06478 0.06678 0.07053 Eigenvalues --- 0.07376 0.07951 0.09073 0.09936 0.11703 Eigenvalues --- 0.12841 0.13540 0.14869 0.15200 0.15474 Eigenvalues --- 0.15687 0.15827 0.15908 0.16004 0.16087 Eigenvalues --- 0.16325 0.17091 0.17878 0.18792 0.20466 Eigenvalues --- 0.21803 0.22224 0.22475 0.22910 0.23253 Eigenvalues --- 0.23971 0.24360 0.24522 0.24876 0.25259 Eigenvalues --- 0.25357 0.25963 0.26755 0.28095 0.28337 Eigenvalues --- 0.29266 0.30386 0.30744 0.31922 0.32309 Eigenvalues --- 0.32695 0.33576 0.34095 0.34667 0.34787 Eigenvalues --- 0.35083 0.35122 0.35220 0.35393 0.35437 Eigenvalues --- 0.35449 0.35596 0.35809 0.35860 0.35951 Eigenvalues --- 0.36249 0.36750 0.37195 0.38944 0.40825 Eigenvalues --- 0.42440 0.42550 0.43767 0.45519 0.45922 Eigenvalues --- 0.46101 0.47072 0.48067 0.49169 0.49528 Eigenvalues --- 0.50118 0.52075 0.52378 0.52830 0.52922 Eigenvalues --- 0.55210 0.55426 0.56746 0.61049 0.61815 Eigenvalues --- 0.64015 0.67405 1.29404 Eigenvalue 1 is 6.36D-05 Eigenvector: D87 D88 D85 D86 D80 1 0.47750 0.47732 0.44156 0.44137 -0.09380 D79 D76 D75 D78 D77 1 -0.09328 -0.09048 -0.08996 -0.08013 -0.07961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.45555697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70610 -0.70610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00001 0.00001 2.79966 R24 2.78133 -0.00000 -0.00000 0.00001 0.00001 2.78134 R25 2.98066 0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 0.00000 0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 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A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00001 -0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 -0.00000 0.00001 0.00001 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 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0.00000 0.01179 D91 0.00484 -0.00000 -0.00001 0.00000 -0.00000 0.00484 D92 -3.13112 0.00000 -0.00001 0.00002 0.00000 -3.13111 D93 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00376 -0.00000 0.00001 -0.00001 -0.00000 -0.00376 D96 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D97 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 0.00000 -0.00000 0.00001 0.00001 -3.14136 D99 3.13357 -0.00000 0.00001 -0.00001 -0.00000 3.13357 D100 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13788 -0.00000 0.00001 -0.00001 -0.00000 3.13787 D104 -0.00215 -0.00000 0.00000 -0.00001 -0.00000 -0.00215 D105 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.836310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646988 5.300915 7.296897 2 9 0 -1.111850 7.920899 3.842935 3 9 0 3.888536 9.620320 3.883613 4 8 0 3.115294 5.624542 4.903741 5 1 0 3.257234 5.387646 3.965604 6 7 0 5.256024 7.457431 0.950111 7 7 0 4.349315 6.053433 2.457855 8 7 0 4.951159 7.088691 3.081993 9 7 0 2.054280 7.542672 8.479326 10 7 0 -0.391064 9.413512 15.446482 11 6 0 4.555390 6.320503 1.180820 12 6 0 5.483267 7.914957 2.169688 13 6 0 4.939543 7.173738 4.534399 14 6 0 3.539843 6.927040 5.063265 15 6 0 2.419487 8.005378 4.927441 16 6 0 1.063621 7.509137 4.595388 17 6 0 0.117121 8.359832 4.155126 18 6 0 0.345511 9.791172 4.256681 19 6 0 1.633116 10.179869 4.202775 20 6 0 2.658695 9.344427 4.365316 21 6 0 3.075560 7.577836 6.296612 22 6 0 2.296310 6.917802 7.364837 23 6 0 1.009182 5.522536 8.872340 24 6 0 1.323818 6.764996 9.351215 25 6 0 0.953314 7.318347 10.667585 26 6 0 0.295843 6.536068 11.626624 27 6 0 -0.053140 7.070050 12.856685 28 6 0 0.257704 8.404743 13.144169 29 6 0 0.917529 9.195930 12.197651 30 6 0 1.260846 8.651221 10.969322 31 6 0 -0.101696 8.963473 14.419462 32 1 0 4.187265 5.673296 0.398023 33 1 0 6.011074 8.818766 2.437554 34 1 0 0.834589 6.458330 4.722764 35 1 0 -0.485983 10.427095 4.555413 36 1 0 3.702770 8.371879 6.689569 37 1 0 0.445251 4.733785 9.348275 38 1 0 0.056527 5.499022 11.418393 39 1 0 -0.561456 6.461194 13.595676 40 1 0 1.155974 10.228423 12.427106 41 1 0 1.771329 9.254550 10.228312 42 1 0 5.326020 8.148704 4.820242 43 1 0 5.584865 6.391836 4.943716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138614 0.000000 3 F 5.944098 5.281434 0.000000 4 O 2.826279 4.926186 4.195808 0.000000 5 H 3.701072 5.051863 4.280279 0.977941 0.000000 6 N 7.612976 7.009498 3.892756 4.855245 4.168017 7 N 5.593316 5.935503 3.868821 2.772925 1.977174 8 N 5.646159 6.166983 2.860229 2.972020 2.558066 9 N 2.567002 5.627038 5.366721 4.194018 5.144407 10 N 9.353226 11.721336 12.331167 11.738834 12.701506 11 C 6.848705 6.462641 4.317242 4.051960 3.210989 12 C 6.916540 6.804070 2.896372 4.281162 3.816784 13 C 4.688260 6.136427 2.741150 2.421634 2.518694 14 C 3.349073 4.910724 2.960899 1.379200 1.911665 15 C 3.677662 3.695082 2.419859 2.480543 2.911954 16 C 3.537614 2.338463 3.597757 2.802881 3.115974 17 C 4.644157 1.341826 3.985739 4.126897 4.327831 18 C 5.576662 2.406868 3.566706 5.044917 5.287145 19 C 5.777368 3.573132 2.345608 4.841406 5.065512 20 C 5.095852 4.064028 1.349319 3.786282 4.021708 21 C 2.868058 4.865452 3.264235 2.399381 3.203676 22 C 1.743720 5.002555 4.685905 2.898319 3.849616 23 C 1.714040 5.962033 7.068940 4.493984 5.398889 24 C 2.543265 6.132678 6.680219 4.928494 5.885576 25 C 3.989079 7.155684 7.741891 6.384750 7.345217 26 C 4.700822 8.030266 9.076027 7.346927 8.293368 27 C 6.077130 9.115508 10.127028 8.682038 9.635371 28 C 6.764204 9.413965 10.020901 9.154234 10.116626 29 C 6.302431 8.691683 8.839130 8.413448 9.367169 30 C 4.986016 7.546419 7.619132 7.027876 7.980511 31 C 8.197754 10.675688 11.285279 10.585199 11.547819 32 H 7.361123 6.708186 5.274236 4.631737 3.697862 33 H 7.418472 7.315552 2.690491 4.966959 4.657376 34 H 2.936965 2.588790 4.475370 2.435071 2.754790 35 H 6.192174 2.679618 4.498735 6.012906 6.305204 36 H 3.745118 5.611352 3.076768 3.328990 4.064990 37 H 2.444169 6.549124 8.099195 5.260842 6.108022 38 H 4.422165 8.038542 9.404377 7.198091 8.111782 39 H 6.774813 9.876722 11.140318 9.474609 10.415047 40 H 7.130250 9.173641 8.990437 9.035247 9.972233 41 H 4.923401 7.131927 6.698623 6.582876 7.508820 42 H 5.270579 6.515612 2.260373 3.356439 3.554395 43 H 4.715341 6.956705 3.797954 2.586333 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182146 6.613859 6.142411 0.000000 10 N 15.679944 14.229046 13.668384 7.617152 0.000000 11 C 1.355257 1.320838 2.088350 7.811366 15.412437 12 C 1.322247 2.198672 1.340953 7.190833 14.595434 13 C 3.609400 2.432178 1.454941 4.901357 12.349312 14 C 4.488277 2.864716 2.437906 3.775628 11.377423 15 C 4.915826 3.692313 3.264255 3.600467 10.978718 16 C 5.555804 4.181376 4.192862 4.008429 11.112560 17 C 6.123298 5.109958 5.112273 4.808226 11.351793 18 C 6.363402 5.765146 5.467659 5.079997 11.220374 19 C 5.578258 5.239270 4.671290 5.041931 11.450133 20 C 4.687270 4.162600 3.462753 4.531745 11.493391 21 C 5.775292 4.322304 3.753787 2.410080 9.955265 22 C 7.085183 5.388917 5.041843 1.300433 8.874882 23 C 9.194630 7.251480 7.177754 2.308169 7.766577 24 C 9.301627 7.561638 7.250209 1.377877 6.863507 25 C 10.628357 8.973990 8.577687 2.459863 5.388407 26 C 11.808482 10.036428 9.746183 3.743105 4.831443 27 C 13.042384 11.338023 10.981255 4.881174 3.508996 28 C 13.212708 11.681920 11.180694 5.072634 2.595989 29 C 12.179987 10.794261 10.188516 4.225092 3.509225 30 C 10.852243 9.419778 8.847026 2.838750 4.832686 31 C 14.573838 13.090450 12.553261 6.477046 1.158032 32 H 2.151786 2.100874 3.128989 8.564557 16.168068 33 H 2.153095 3.226285 2.128821 7.334005 14.511144 34 H 5.897474 4.200839 4.476118 4.095754 11.190775 35 H 7.401875 6.848997 6.548162 5.492715 10.938544 36 H 6.015829 4.868328 4.027363 2.570668 9.722551 37 H 10.054400 8.028766 8.069392 3.351701 7.732231 38 H 11.851375 9.951214 9.796941 4.099468 5.634631 39 H 13.955139 12.179204 11.887818 5.847111 3.488653 40 H 12.498409 11.270046 10.563735 4.858516 3.489131 41 H 10.072624 8.790515 8.116166 2.463643 5.650709 42 H 3.932007 3.305297 2.070184 4.945751 12.132673 43 H 4.146386 2.796535 2.086433 5.127377 12.455936 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481678 2.537105 0.000000 14 C 4.058646 3.622937 1.516483 0.000000 15 C 4.630125 4.123121 2.682684 1.560916 0.000000 16 C 5.026388 5.057863 3.890885 2.586391 1.481515 17 C 5.718705 5.738937 4.980605 3.820030 2.454179 18 C 6.263349 5.854251 5.294641 4.365499 2.817863 19 C 5.706716 4.907844 4.480989 3.867421 2.423207 20 C 4.783574 3.852580 3.153213 2.665954 1.471821 21 C 5.471939 4.789803 2.596753 1.469775 1.577293 22 C 6.610770 6.175807 3.881181 2.616045 2.671871 23 C 8.507164 8.406347 6.082101 4.783924 4.869877 24 C 8.797499 8.378410 6.036742 4.829445 4.723221 25 C 10.196536 9.648351 7.316208 6.184792 5.964137 26 C 11.282953 10.874022 8.501190 7.331717 7.179679 27 C 12.574823 12.065553 9.705569 8.582969 8.358327 28 C 12.881610 12.164935 9.877405 8.846301 8.505729 29 C 11.952936 11.092651 8.887704 7.932455 7.518593 30 C 10.587778 9.787977 7.558042 6.561107 6.185781 31 C 14.280595 13.503636 11.239738 10.244329 9.867765 32 H 1.080353 3.137429 4.463951 4.873963 5.392520 33 H 3.152731 1.080371 2.872465 4.071851 4.445293 34 H 5.138942 5.500015 4.171084 2.766591 2.224219 35 H 7.325804 6.901772 6.326224 5.358691 3.800641 36 H 5.939817 4.879373 2.758607 2.181506 2.210483 37 H 9.279992 9.329179 7.023207 5.722602 5.843347 38 H 11.212605 10.992034 8.604528 7.386500 7.348324 39 H 13.428722 13.007894 10.624286 9.478381 9.295635 40 H 12.381713 11.370674 9.270454 8.414755 7.923596 41 H 9.910436 8.972983 6.840176 5.934867 5.484503 42 H 4.145068 2.665484 1.087028 2.177603 2.912039 43 H 3.901832 3.166300 1.093321 2.117274 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.453000 0.000000 19 C 2.758855 2.369187 1.346075 0.000000 20 C 2.442433 2.733716 2.358432 1.332740 0.000000 21 C 2.635674 3.734948 4.063661 3.638045 2.650382 22 C 3.088534 4.138908 4.660740 4.591246 3.875172 23 C 4.716129 5.576570 6.321869 6.624567 6.135228 24 C 4.820720 5.567671 6.005755 6.185746 5.770143 25 C 6.076195 6.648009 6.898114 7.102408 6.836075 26 C 7.139652 7.692941 8.056936 8.377298 8.136126 27 C 8.347992 8.798275 9.029035 9.349042 9.199466 28 C 8.633265 8.990254 8.995406 9.219076 9.149646 29 C 7.788518 8.125387 7.983765 8.086918 8.024910 30 C 6.478448 6.915654 6.869998 6.947050 6.785824 31 C 9.999275 10.284399 10.206233 10.434073 10.433156 32 H 5.544847 6.156246 6.826801 6.427209 5.617218 33 H 5.554157 6.156245 6.029378 4.912751 3.902695 34 H 1.082994 2.110138 3.400627 3.841599 3.432883 35 H 3.304141 2.190328 1.088587 2.162419 3.331262 36 H 3.477790 4.390948 4.382296 3.706270 2.727287 37 H 5.538492 6.342293 7.177147 7.585976 7.140535 38 H 7.183885 7.806597 8.354411 8.744204 8.444189 39 H 9.205664 9.653459 9.956313 10.337857 10.192250 40 H 8.290890 8.543799 8.222158 8.238303 8.248156 41 H 5.939456 6.357712 6.162896 6.097738 5.930449 42 H 4.315976 5.255434 5.274540 4.259629 2.958266 43 H 4.670261 5.864393 6.283178 5.523994 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424054 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865867 3.587788 2.539874 1.475229 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401422 27 C 7.285682 5.975239 4.404353 3.778543 2.422139 28 C 7.450713 6.306155 5.207721 4.267537 2.792418 29 C 6.488265 5.517880 4.955796 3.765197 2.422334 30 C 5.126359 4.131494 3.774830 2.485976 1.400777 31 C 8.831514 7.726768 6.621530 5.705482 4.230375 32 H 6.297342 7.325367 9.051906 9.463128 10.891672 33 H 5.004945 6.456876 8.791503 8.601572 9.775766 34 H 2.958419 3.054225 4.257368 4.664327 6.007880 35 H 4.882073 5.286696 6.702692 6.299688 7.006749 36 H 1.085501 2.132711 4.487613 3.914824 4.949146 37 H 4.931511 3.482870 1.080120 2.213077 2.945958 38 H 6.298307 4.843644 2.718546 2.735314 2.162841 39 H 8.231106 6.870129 5.065361 4.654246 3.406312 40 H 6.949343 6.155253 5.899430 4.635148 3.406689 41 H 4.468853 3.733026 4.043199 2.677208 2.147322 42 H 2.751387 4.143576 6.476987 6.201773 7.348569 43 H 3.087642 4.117409 6.093164 6.141809 7.421075 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790597 2.428145 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721596 2.455541 1.437957 2.455464 3.722565 32 H 11.915075 13.234432 13.614936 12.740932 11.365928 33 H 11.059547 12.181583 12.161590 11.015713 9.766463 34 H 6.925285 8.205055 8.662643 7.960858 6.634000 35 H 8.108845 8.964832 8.854926 7.866982 6.880652 36 H 6.273106 7.337229 7.316517 6.227005 4.935312 37 H 2.908852 4.244463 5.283931 5.315330 4.317325 38 H 1.084480 2.132800 3.385556 3.875009 3.404175 39 H 2.148891 1.084066 2.156911 3.408908 3.874886 40 H 3.874800 3.409077 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147256 1.083372 42 H 8.615690 9.730532 9.748905 8.657808 7.388460 43 H 8.523838 9.739720 9.983880 9.070090 7.753057 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451878 4.168926 0.000000 34 H 10.058744 5.528119 6.131055 0.000000 35 H 9.979446 7.856318 7.020241 4.186049 0.000000 36 H 8.635693 6.862991 4.858766 3.969440 5.130710 37 H 6.626187 9.746402 9.768496 4.951868 7.500167 38 H 4.586270 11.770384 11.275318 6.808605 8.466446 39 H 2.674211 14.048102 13.162826 8.982067 9.872205 40 H 2.674194 13.215020 11.195994 8.583343 8.043572 41 H 4.599858 10.737630 8.880386 6.245589 6.217081 42 H 11.057530 5.194269 2.568167 4.799981 6.248246 43 H 11.346368 4.809668 3.514611 4.755876 7.299951 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626475 2.241001 0.000000 39 H 8.338384 4.694446 2.459316 0.000000 40 H 6.546163 6.338405 4.959185 4.301992 0.000000 41 H 4.127017 4.792731 4.296607 4.958212 2.482295 42 H 2.485786 7.482424 8.850083 10.701323 8.920700 43 H 3.242045 6.968852 8.560437 10.613128 9.504504 41 42 43 41 H 0.000000 42 H 6.565512 0.000000 43 H 7.117945 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637785 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052341785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000035 -0.000031 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3379 2626. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000541 -0.000000287 -0.000001325 2 9 0.000000451 0.000001628 -0.000000070 3 9 0.000000480 0.000001397 0.000000803 4 8 0.000000005 -0.000000560 -0.000000942 5 1 -0.000000093 0.000001177 -0.000000649 6 7 0.000000031 0.000002292 0.000000686 7 7 0.000000491 0.000001593 -0.000000903 8 7 0.000000276 0.000002163 0.000000286 9 7 -0.000000825 0.000000144 0.000001150 10 7 -0.000000636 -0.000003409 0.000001290 11 6 0.000000890 0.000002757 -0.000001685 12 6 0.000000462 0.000002336 -0.000000304 13 6 0.000000914 0.000000579 0.000000152 14 6 0.000000338 0.000002537 0.000000984 15 6 -0.000000567 0.000000390 -0.000001303 16 6 0.000000900 0.000000873 0.000000140 17 6 -0.000000695 0.000001345 0.000000139 18 6 0.000000620 0.000001234 0.000001291 19 6 0.000000122 0.000001783 0.000001197 20 6 0.000000036 0.000000614 0.000001736 21 6 0.000000768 -0.000000194 0.000000219 22 6 -0.000000416 -0.000000673 -0.000000630 23 6 -0.000000126 -0.000001090 -0.000000959 24 6 0.000000472 -0.000000797 -0.000000322 25 6 -0.000000164 -0.000001700 -0.000000700 26 6 -0.000000170 -0.000002375 -0.000000323 27 6 -0.000000592 -0.000004062 -0.000000880 28 6 -0.000000385 -0.000001999 0.000000833 29 6 0.000000155 -0.000002018 -0.000000255 30 6 -0.000000504 -0.000001537 0.000000243 31 6 -0.000000404 -0.000003441 -0.000000043 32 1 0.000000138 0.000002773 -0.000000358 33 1 0.000000295 0.000001382 0.000000871 34 1 0.000000003 0.000001175 -0.000000384 35 1 0.000000023 0.000001017 0.000000565 36 1 -0.000000018 0.000000307 0.000000310 37 1 -0.000000131 -0.000000802 -0.000001453 38 1 -0.000000513 -0.000001557 -0.000000938 39 1 -0.000000610 -0.000002838 -0.000000625 40 1 -0.000000226 -0.000002321 0.000001161 41 1 -0.000000210 -0.000001596 0.000000858 42 1 0.000000268 0.000000777 0.000000336 43 1 -0.000000313 0.000000986 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004062 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001500 RMS 0.000000285 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 84 88 89 90 91 93 99 109 116 117 118 119 120 121 122 123 128 129 130 131 132 136 137 143 144 145 146 153 156 157 DE= -7.78D-11 DEPred=-2.84D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00175 0.00219 0.00271 0.00637 Eigenvalues --- 0.01019 0.01086 0.01489 0.01650 0.01736 Eigenvalues --- 0.01816 0.01833 0.01941 0.01983 0.02021 Eigenvalues --- 0.02084 0.02130 0.02150 0.02165 0.02199 Eigenvalues --- 0.02205 0.02220 0.02258 0.02287 0.02363 Eigenvalues --- 0.02516 0.02566 0.02615 0.02844 0.02954 Eigenvalues --- 0.03309 0.03722 0.03818 0.05103 0.05490 Eigenvalues --- 0.05760 0.06035 0.06588 0.06671 0.06867 Eigenvalues --- 0.07356 0.07887 0.09028 0.09907 0.11269 Eigenvalues --- 0.12872 0.12961 0.14989 0.15267 0.15380 Eigenvalues --- 0.15677 0.15868 0.15952 0.16003 0.16089 Eigenvalues --- 0.16402 0.17194 0.17943 0.18899 0.20569 Eigenvalues --- 0.21574 0.22267 0.22484 0.22903 0.23209 Eigenvalues --- 0.23911 0.24238 0.24500 0.24823 0.25214 Eigenvalues --- 0.25342 0.25870 0.26375 0.27955 0.28530 Eigenvalues --- 0.29372 0.30331 0.30538 0.31608 0.32102 Eigenvalues --- 0.32795 0.33673 0.34082 0.34412 0.34816 Eigenvalues --- 0.35019 0.35155 0.35254 0.35417 0.35466 Eigenvalues --- 0.35555 0.35671 0.35779 0.35942 0.36127 Eigenvalues --- 0.36343 0.36669 0.37623 0.37935 0.41449 Eigenvalues --- 0.41955 0.42612 0.44345 0.45924 0.46127 Eigenvalues --- 0.46999 0.47364 0.48183 0.48803 0.49356 Eigenvalues --- 0.50218 0.51937 0.52275 0.52738 0.53685 Eigenvalues --- 0.55253 0.55871 0.56585 0.60767 0.61958 Eigenvalues --- 0.64582 0.66845 1.29581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.58018313D-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= 1.73454237D-04 Quartic linear search produced a step of -0.22233. Iteration 1 RMS(Cart)= 0.00039297 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53569 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00001 0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.04161 -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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00002 -0.00002 2.94968 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79966 -0.00000 -0.00000 0.00000 0.00000 2.79966 R24 2.78134 -0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98065 0.00000 0.00000 0.00001 0.00001 2.98067 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74578 R29 2.54371 0.00000 0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 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 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71735 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 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00001 0.00001 2.09746 A7 2.27353 -0.00000 0.00000 -0.00001 -0.00001 2.27352 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00001 0.00001 1.92410 A16 1.88819 -0.00000 0.00000 -0.00001 -0.00001 1.88818 A17 1.90415 0.00000 0.00000 0.00000 0.00001 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10851 0.00000 0.00000 -0.00001 -0.00001 2.10851 A26 2.03195 0.00000 0.00000 0.00003 0.00003 2.03198 A27 2.14730 -0.00000 -0.00000 0.00001 0.00001 2.14731 A28 1.94752 0.00000 0.00000 -0.00000 -0.00000 1.94752 A29 2.07651 -0.00000 0.00000 -0.00003 -0.00002 2.07649 A30 2.10661 -0.00000 -0.00000 -0.00000 -0.00001 2.10660 A31 2.10011 -0.00000 -0.00000 -0.00001 -0.00001 2.10010 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00001 0.00001 2.09759 A34 2.10968 0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01752 0.00000 0.00000 -0.00001 -0.00001 2.01752 A38 2.06529 -0.00000 -0.00000 0.00000 0.00000 2.06529 A39 2.18090 0.00000 0.00000 0.00001 0.00001 2.18091 A40 2.15340 -0.00000 -0.00000 0.00001 0.00001 2.15341 A41 2.06066 -0.00000 -0.00000 0.00001 0.00001 2.06066 A42 2.12901 -0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.08498 0.00000 0.00000 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2.10124 0.00000 0.00000 0.00001 0.00001 2.10125 A63 2.07532 -0.00000 -0.00000 -0.00001 -0.00001 2.07531 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 -0.00001 -0.00001 0.00860 D2 3.13766 -0.00000 -0.00000 -0.00001 -0.00001 3.13765 D3 -0.00906 0.00000 0.00000 0.00002 0.00002 -0.00904 D4 3.13166 0.00000 -0.00000 0.00007 0.00007 3.13173 D5 -0.89804 -0.00000 -0.00000 -0.00001 -0.00001 -0.89806 D6 1.64439 0.00000 -0.00000 -0.00000 -0.00001 1.64439 D7 2.86394 -0.00000 -0.00000 0.00001 0.00001 2.86395 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00673 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00001 3.13456 D10 0.00551 -0.00000 -0.00000 -0.00000 -0.00001 0.00551 D11 -3.13134 -0.00000 -0.00000 -0.00000 -0.00001 -3.13135 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 -0.00000 -0.00000 0.00000 0.00000 3.13374 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D16 -0.00283 0.00000 0.00000 0.00001 0.00001 -0.00283 D17 3.13426 0.00000 0.00000 0.00001 0.00001 3.13427 D18 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13700 D19 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D20 -0.82763 -0.00000 -0.00000 0.00003 0.00003 -0.82761 D21 -2.98091 -0.00000 -0.00000 0.00004 0.00003 -2.98088 D22 1.22531 -0.00000 -0.00000 0.00004 0.00004 1.22535 D23 2.30586 0.00000 -0.00000 0.00004 0.00004 2.30590 D24 0.15259 -0.00000 -0.00000 0.00005 0.00004 0.15263 D25 -1.92438 0.00000 -0.00001 0.00005 0.00005 -1.92433 D26 -0.00557 0.00000 0.00000 -0.00001 -0.00001 -0.00558 D27 -3.13537 0.00000 0.00000 -0.00001 -0.00000 -3.13537 D28 -0.00171 -0.00000 -0.00000 0.00003 0.00002 -0.00168 D29 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D30 1.20780 0.00000 0.00000 -0.00003 -0.00003 1.20777 D31 -1.29200 0.00000 0.00001 -0.00004 -0.00003 -1.29204 D32 -2.59607 0.00000 0.00000 -0.00005 -0.00005 -2.59612 D33 -2.96640 0.00000 0.00000 -0.00004 -0.00004 -2.96644 D34 0.81699 0.00000 0.00001 -0.00005 -0.00004 0.81695 D35 -0.48708 0.00000 0.00001 -0.00006 -0.00005 -0.48713 D36 -0.86413 -0.00000 0.00000 -0.00005 -0.00004 -0.86417 D37 2.91926 -0.00000 0.00001 -0.00005 -0.00005 2.91922 D38 1.61519 -0.00000 0.00000 -0.00006 -0.00006 1.61514 D39 -0.03992 -0.00000 -0.00000 0.00005 0.00005 -0.03988 D40 -2.56011 -0.00000 -0.00001 -0.00000 -0.00001 -2.56012 D41 2.45097 0.00000 -0.00000 0.00005 0.00005 2.45102 D42 -0.06922 -0.00000 -0.00001 0.00000 -0.00001 -0.06922 D43 0.07406 -0.00000 0.00000 -0.00004 -0.00004 0.07402 D44 2.66946 -0.00000 0.00000 -0.00001 -0.00000 2.66946 D45 -2.39735 -0.00000 0.00000 -0.00003 -0.00003 -2.39737 D46 0.19805 0.00000 0.00000 0.00001 0.00001 0.19806 D47 -2.87008 0.00000 0.00000 -0.00010 -0.00010 -2.87017 D48 0.28659 -0.00000 0.00000 -0.00007 -0.00007 0.28652 D49 -0.28108 0.00000 0.00001 -0.00005 -0.00005 -0.28112 D50 2.87559 0.00000 0.00001 -0.00003 -0.00002 2.87557 D51 2.29942 0.00000 0.00000 -0.00010 -0.00010 2.29932 D52 -0.82710 0.00000 0.00000 -0.00008 -0.00007 -0.82717 D53 0.06213 0.00000 -0.00000 0.00015 0.00015 0.06228 D54 3.06652 0.00000 -0.00000 0.00011 0.00011 3.06664 D55 -2.48425 -0.00000 -0.00001 0.00009 0.00009 -2.48416 D56 0.52015 -0.00000 -0.00001 0.00006 0.00005 0.52020 D57 1.22942 0.00000 -0.00001 0.00016 0.00015 1.22957 D58 -2.04937 -0.00000 -0.00000 0.00012 0.00011 -2.04926 D59 -0.20650 0.00000 -0.00000 0.00005 0.00005 -0.20645 D60 -2.55852 0.00000 0.00000 0.00005 0.00006 -2.55846 D61 2.32194 -0.00000 -0.00000 -0.00001 -0.00001 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00002 0.00001 3.13398 D64 -0.21001 -0.00000 -0.00000 0.00002 0.00002 -0.20998 D65 -0.02281 -0.00000 -0.00000 -0.00001 -0.00001 -0.02282 D66 2.91641 -0.00000 -0.00000 -0.00000 -0.00001 2.91640 D67 -2.83374 0.00000 -0.00000 0.00001 0.00000 -2.83374 D68 0.50803 -0.00000 -0.00001 -0.00000 -0.00001 0.50802 D69 0.50610 -0.00000 -0.00000 -0.00000 -0.00000 0.50609 D70 -2.43532 -0.00000 -0.00001 -0.00001 -0.00002 -2.43533 D71 -0.27036 0.00000 0.00000 0.00001 0.00001 -0.27035 D72 2.65602 0.00000 0.00001 0.00002 0.00003 2.65605 D73 2.74673 -0.00000 0.00000 -0.00008 -0.00007 2.74666 D74 -0.25209 0.00000 0.00000 -0.00004 -0.00004 -0.25213 D75 -0.11269 -0.00000 -0.00001 0.00015 0.00014 -0.11255 D76 3.01566 -0.00000 -0.00001 0.00015 0.00014 3.01580 D77 1.20687 -0.00000 -0.00001 0.00012 0.00012 1.20699 D78 -1.94796 -0.00000 -0.00001 0.00012 0.00011 -1.94785 D79 -2.72999 -0.00000 -0.00001 0.00012 0.00011 -2.72988 D80 0.39836 -0.00000 -0.00001 0.00011 0.00010 0.39847 D81 0.00815 -0.00000 0.00000 -0.00003 -0.00003 0.00812 D82 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D83 -3.13248 0.00000 0.00000 -0.00008 -0.00008 -3.13256 D84 0.00317 0.00000 -0.00000 -0.00005 -0.00005 0.00312 D85 -3.06010 0.00000 0.00001 -0.00070 -0.00070 -3.06080 D86 0.08281 -0.00000 0.00001 -0.00070 -0.00069 0.08212 D87 0.08769 0.00000 0.00001 -0.00074 -0.00073 0.08696 D88 -3.05258 0.00000 0.00001 -0.00073 -0.00072 -3.05330 D89 -3.13544 -0.00000 0.00000 -0.00004 -0.00004 -3.13548 D90 0.01179 -0.00000 -0.00000 -0.00010 -0.00010 0.01170 D91 0.00484 -0.00000 0.00000 -0.00005 -0.00005 0.00479 D92 -3.13111 -0.00000 -0.00000 -0.00010 -0.00010 -3.13122 D93 3.13654 0.00000 0.00000 0.00003 0.00003 3.13657 D94 -0.00394 -0.00000 -0.00000 0.00002 0.00002 -0.00392 D95 -0.00376 0.00000 0.00000 0.00004 0.00004 -0.00372 D96 3.13894 -0.00000 -0.00000 0.00003 0.00003 3.13897 D97 -0.00246 -0.00000 -0.00000 0.00002 0.00002 -0.00244 D98 -3.14136 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D99 3.13357 0.00000 0.00000 0.00008 0.00008 3.13365 D100 -0.00532 0.00000 0.00000 0.00005 0.00005 -0.00527 D101 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D102 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14106 D103 3.13787 0.00000 0.00000 0.00004 0.00004 3.13791 D104 -0.00215 0.00000 0.00000 0.00002 0.00003 -0.00213 D105 0.00209 0.00000 0.00000 -0.00002 -0.00002 0.00207 D106 -3.14066 0.00000 0.00000 -0.00001 -0.00001 -3.14068 D107 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00001 -0.00001 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002236 0.000006 NO RMS Displacement 0.000393 0.000004 NO Predicted change in Energy=-3.130273D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647403 5.300788 7.297011 2 9 0 -1.111976 7.920686 3.843355 3 9 0 3.888301 9.620336 3.883391 4 8 0 3.115464 5.624548 4.903755 5 1 0 3.257372 5.387649 3.965613 6 7 0 5.255950 7.457457 0.950002 7 7 0 4.349358 6.053462 2.457816 8 7 0 4.951155 7.088777 3.081905 9 7 0 2.054323 7.542685 8.479301 10 7 0 -0.391260 9.413632 15.446335 11 6 0 4.555389 6.320497 1.180766 12 6 0 5.483197 7.915039 2.169558 13 6 0 4.939577 7.173885 4.534310 14 6 0 3.539918 6.927087 5.063241 15 6 0 2.419482 8.005330 4.927454 16 6 0 1.063610 7.509014 4.595531 17 6 0 0.117010 8.359674 4.155415 18 6 0 0.345334 9.791025 4.256987 19 6 0 1.632910 10.179786 4.202934 20 6 0 2.658556 9.344395 4.365310 21 6 0 3.075653 7.577857 6.296608 22 6 0 2.296476 6.917778 7.364858 23 6 0 1.009538 5.522411 8.872429 24 6 0 1.323952 6.764960 9.351222 25 6 0 0.953339 7.318349 10.667545 26 6 0 0.295219 6.536291 11.626322 27 6 0 -0.053813 7.070301 12.856354 28 6 0 0.257609 8.404812 13.144073 29 6 0 0.918049 9.195785 12.197806 30 6 0 1.261418 8.651046 10.969505 31 6 0 -0.101846 8.963573 14.419337 32 1 0 4.187277 5.673243 0.398002 33 1 0 6.010962 8.818885 2.437378 34 1 0 0.834655 6.458190 4.722909 35 1 0 -0.486161 10.426895 4.555826 36 1 0 3.702817 8.371954 6.689529 37 1 0 0.445778 4.733572 9.348417 38 1 0 0.055378 5.499408 11.417893 39 1 0 -0.562640 6.461617 13.595137 40 1 0 1.156931 10.228139 12.427435 41 1 0 1.772375 9.254213 10.228691 42 1 0 5.325973 8.148903 4.820089 43 1 0 5.584986 6.392066 4.943645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138656 0.000000 3 F 5.944150 5.281400 0.000000 4 O 2.826251 4.926251 4.195800 0.000000 5 H 3.701048 5.051973 4.280242 0.977941 0.000000 6 N 7.612973 7.009748 3.892722 4.855245 4.168013 7 N 5.593289 5.935690 3.868776 2.772919 1.977168 8 N 5.646131 6.167126 2.860215 2.972013 2.558061 9 N 2.567001 5.626751 5.366796 4.194019 5.144404 10 N 9.353241 11.720814 12.331222 11.738836 12.701498 11 C 6.848697 6.462895 4.317189 4.051960 3.210986 12 C 6.916531 6.804259 2.896369 4.281161 3.816780 13 C 4.688221 6.136483 2.741167 2.421636 2.518704 14 C 3.349059 4.910752 2.960913 1.379205 1.911672 15 C 3.677697 3.695082 2.419864 2.480539 2.911950 16 C 3.537665 2.338465 3.597736 2.802912 3.116020 17 C 4.644191 1.341827 3.985712 4.126942 4.327913 18 C 5.576681 2.406868 3.566697 5.044944 5.287210 19 C 5.777383 3.573126 2.345609 4.841416 5.065549 20 C 5.095887 4.064025 1.349319 3.786284 4.021714 21 C 2.868057 4.865411 3.264312 2.399383 3.203681 22 C 1.743719 5.002435 4.685973 2.898313 3.849609 23 C 1.714039 5.961891 7.069000 4.493966 5.398867 24 C 2.543266 6.132377 6.680287 4.928490 5.885566 25 C 3.989083 7.155271 7.741957 6.384749 7.345207 26 C 4.700830 8.029404 9.076042 7.346970 8.293382 27 C 6.077138 9.114659 10.127043 8.682071 9.635380 28 C 6.764217 9.413474 10.020961 9.154236 10.116619 29 C 6.302441 8.691590 8.839238 8.413415 9.367141 30 C 4.986023 7.546419 7.619255 7.027837 7.980482 31 C 8.197768 10.675176 11.285334 10.585201 11.547811 32 H 7.361114 6.708468 5.274169 4.631734 3.697855 33 H 7.418469 7.315722 2.690533 4.966962 4.657375 34 H 2.937030 2.588799 4.475345 2.435109 2.754835 35 H 6.192186 2.679617 4.498736 6.012927 6.305268 36 H 3.745107 5.611291 3.076893 3.328996 4.064999 37 H 2.444158 6.549046 8.099256 5.260807 6.107984 38 H 4.422179 8.037346 9.404365 7.198180 8.111827 39 H 6.774822 9.875622 11.140305 9.474664 10.415067 40 H 7.130260 9.173805 8.990578 9.035190 9.972193 41 H 4.923407 7.132341 6.698807 6.582803 7.508774 42 H 5.270558 6.515618 2.260402 3.356444 3.554400 43 H 4.715271 6.956768 3.797973 2.586352 2.717202 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182178 6.613868 6.142439 0.000000 10 N 15.679965 14.229049 13.668412 7.617144 0.000000 11 C 1.355255 1.320839 2.088352 7.811382 15.412440 12 C 1.322248 2.198671 1.340953 7.190875 14.595474 13 C 3.609400 2.432187 1.454943 4.901394 12.349356 14 C 4.488295 2.864725 2.437914 3.775636 11.377422 15 C 4.915877 3.692333 3.264275 3.600416 10.978636 16 C 5.555921 4.181459 4.192930 4.008281 11.112343 17 C 6.123510 5.110110 5.112393 4.807976 11.351390 18 C 6.363634 5.765294 5.467774 5.079726 11.219916 19 C 5.578447 5.239378 4.671381 5.041746 11.449818 20 C 4.687357 4.162642 3.462795 4.531687 11.493272 21 C 5.775326 4.322317 3.753801 2.410084 9.955253 22 C 7.085205 5.388918 5.041850 1.300434 8.874879 23 C 9.194633 7.251460 7.177744 2.308167 7.766600 24 C 9.301648 7.561637 7.250227 1.377877 6.863514 25 C 10.628380 8.973992 8.577714 2.459859 5.388413 26 C 11.808523 10.036467 9.746283 3.743129 4.831443 27 C 13.042419 11.338054 10.981343 4.881186 3.508998 28 C 13.212731 11.681924 11.180722 5.072627 2.595989 29 C 12.179995 10.794234 10.188478 4.225061 3.509229 30 C 10.852253 9.419749 8.846981 2.838711 4.832690 31 C 14.573859 13.090453 12.553289 6.477038 1.158032 32 H 2.151787 2.100874 3.128990 8.564560 16.168050 33 H 2.153094 3.226284 2.128822 7.334066 14.511208 34 H 5.897560 4.200903 4.476171 4.095632 11.190594 35 H 7.402119 6.849147 6.548273 5.492393 10.937957 36 H 6.015870 4.868348 4.027386 2.570701 9.722562 37 H 10.054387 8.028726 8.069361 3.351701 7.732283 38 H 11.851442 9.951293 9.797113 4.099523 5.634623 39 H 13.955183 12.179254 11.887948 5.847134 3.488652 40 H 12.498404 11.269996 10.563648 4.858471 3.489137 41 H 10.072621 8.790458 8.116052 2.463572 5.650712 42 H 3.931994 3.305296 2.070179 4.945809 12.132741 43 H 4.146385 2.796564 2.086438 5.127414 12.455998 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481685 2.537102 0.000000 14 C 4.058663 3.622952 1.516483 0.000000 15 C 4.630166 4.123166 2.682675 1.560905 0.000000 16 C 5.026501 5.057959 3.890910 2.586405 1.481516 17 C 5.718915 5.739102 4.980643 3.820046 2.454176 18 C 6.263566 5.854428 5.294658 4.365496 2.817858 19 C 5.706882 4.907995 4.480993 3.867410 2.423197 20 C 4.783644 3.852659 3.153210 2.665949 1.471821 21 C 5.471966 4.789833 2.596748 1.469775 1.577301 22 C 6.610782 6.175830 3.881183 2.616043 2.671861 23 C 8.507155 8.406353 6.082093 4.783916 4.869873 24 C 8.797505 8.378443 6.036771 4.829449 4.723180 25 C 10.196542 9.648391 7.316252 6.184797 5.964073 26 C 11.282963 10.874118 8.501366 7.331768 7.179512 27 C 12.574829 12.065641 9.705725 8.583008 8.358165 28 C 12.881615 12.164976 9.877450 8.846303 8.505652 29 C 11.952937 11.092640 8.887629 7.932415 7.518611 30 C 10.587782 9.787962 7.557949 6.561064 6.185826 31 C 14.280598 13.503675 11.239782 10.244329 9.867683 32 H 1.080353 3.137430 4.463958 4.873976 5.392556 33 H 3.152730 1.080371 2.872458 4.071868 4.445344 34 H 5.139027 5.500087 4.171112 2.766612 2.224221 35 H 7.326033 6.901951 6.326229 5.358679 3.800637 36 H 5.939851 4.879412 2.758607 2.181511 2.210491 37 H 9.279966 9.329167 7.023175 5.722583 5.843358 38 H 11.212630 10.992189 8.604824 7.386603 7.348091 39 H 13.428728 13.008014 10.624514 9.478444 9.295420 40 H 12.381710 11.370622 9.270291 8.414685 7.923675 41 H 9.910439 8.972916 6.839950 5.934779 5.484667 42 H 4.145062 2.665469 1.087029 2.177601 2.912015 43 H 3.901852 3.166286 1.093320 2.117275 3.552929 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416218 1.453002 0.000000 19 C 2.758851 2.369181 1.346072 0.000000 20 C 2.442433 2.733713 2.358434 1.332740 0.000000 21 C 2.635663 3.734905 4.063596 3.637996 2.650385 22 C 3.088477 4.138799 4.660619 4.591163 3.875160 23 C 4.716076 5.576459 6.321752 6.624494 6.135222 24 C 4.820580 5.567426 6.005497 6.185577 5.770093 25 C 6.076008 6.647679 6.897758 7.102171 6.835994 26 C 7.139232 7.692264 8.056234 8.376822 8.135915 27 C 8.347593 8.797613 9.028332 9.348562 9.199255 28 C 8.633056 8.989871 8.994976 9.218782 9.149538 29 C 7.788515 8.125318 7.983666 8.086857 8.024927 30 C 6.478496 6.915662 6.869983 6.947052 6.785877 31 C 9.999060 10.284002 10.205784 10.433765 10.433040 32 H 5.544961 6.156471 6.827036 6.427381 5.617283 33 H 5.554249 6.156395 6.029542 4.912900 3.902782 34 H 1.082994 2.110143 3.400633 3.841596 3.432881 35 H 3.304149 2.190331 1.088586 2.162419 3.331268 36 H 3.477773 4.390888 4.382205 3.706201 2.727291 37 H 5.538477 6.342238 7.177088 7.585943 7.140550 38 H 7.183292 7.805672 8.353481 8.743580 8.443898 39 H 9.205142 9.652611 9.955422 10.337248 10.191969 40 H 8.291023 8.543940 8.222286 8.238404 8.248257 41 H 5.939744 6.358074 6.163268 6.098023 5.930657 42 H 4.315973 5.255427 5.274506 4.259587 2.958232 43 H 4.670289 5.864431 6.283182 5.523983 4.196988 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865867 3.587787 2.539881 1.475229 0.000000 26 C 6.100945 4.723413 3.020287 2.507321 1.401423 27 C 7.285701 5.975253 4.404355 3.778547 2.422141 28 C 7.450705 6.306153 5.207742 4.267543 2.792424 29 C 6.488227 5.517858 4.955823 3.765197 2.422336 30 C 5.126320 4.131469 3.774855 2.485975 1.400776 31 C 8.831503 7.726765 6.621553 5.705488 4.230381 32 H 6.297365 7.325372 9.051888 9.463119 10.891659 33 H 5.004982 6.456910 8.791523 8.601623 9.775829 34 H 2.958422 3.054184 4.257322 4.664205 6.007717 35 H 4.881993 5.286552 6.702548 6.299373 7.006306 36 H 1.085501 2.132720 4.487617 3.914849 4.949175 37 H 4.931506 3.482865 1.080119 2.213083 2.945979 38 H 6.298379 4.843696 2.718518 2.735331 2.162846 39 H 8.231142 6.870152 5.065355 4.654252 3.406314 40 H 6.949283 6.155220 5.899464 4.635147 3.406690 41 H 4.468779 3.732980 4.043231 2.677203 2.147320 42 H 2.751389 4.143595 6.477000 6.201826 7.348639 43 H 3.087614 4.117396 6.093141 6.141840 7.421132 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407562 1.400244 0.000000 29 C 2.790595 2.428144 1.399014 0.000000 30 C 2.416017 2.790840 2.407698 1.386855 0.000000 31 C 3.721598 2.455545 1.437957 2.455465 3.722567 32 H 11.915038 13.234392 13.614921 12.740939 11.365941 33 H 11.059686 12.181712 12.161655 11.015706 9.766450 34 H 6.924897 8.204693 8.662467 7.960872 6.634057 35 H 8.107975 8.963950 8.854377 7.866848 6.880621 36 H 6.273221 7.337323 7.316535 6.226937 4.935232 37 H 2.908834 4.244469 5.283977 5.315394 4.317383 38 H 1.084478 2.132791 3.385553 3.875006 3.404175 39 H 2.148891 1.084067 2.156913 3.408907 3.874884 40 H 3.874799 3.409078 2.155660 1.084227 2.150279 41 H 3.394475 3.874151 3.393442 2.147254 1.083371 42 H 8.615905 9.730727 9.748975 8.657740 7.388374 43 H 8.524119 9.739971 9.983943 9.069950 7.752885 31 32 33 34 35 31 C 0.000000 32 H 15.027331 0.000000 33 H 13.451941 4.168926 0.000000 34 H 10.058564 5.528203 6.131125 0.000000 35 H 9.978871 7.856572 7.020408 4.186059 0.000000 36 H 8.635706 6.863020 4.858814 3.969439 5.130595 37 H 6.626238 9.746370 9.768497 4.951855 7.500092 38 H 4.586265 11.770336 11.275530 6.808036 8.465303 39 H 2.674214 14.048046 13.162999 8.981586 9.871090 40 H 2.674196 13.215041 11.195930 8.583478 8.043722 41 H 4.599858 10.737669 8.880298 6.245855 6.217520 42 H 11.057598 5.194263 2.568151 4.799989 6.248198 43 H 11.346429 4.809695 3.514581 4.755917 7.299937 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626671 2.240903 0.000000 39 H 8.338521 4.694430 2.459305 0.000000 40 H 6.546031 6.338482 4.959183 4.301992 0.000000 41 H 4.126822 4.792801 4.296608 4.958210 2.482293 42 H 2.485798 7.482416 8.850425 10.701596 8.920530 43 H 3.242010 6.968794 8.560917 10.613504 9.504222 41 42 43 41 H 0.000000 42 H 6.565268 0.000000 43 H 7.117556 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277866 0.0637791 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4077967899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000581 -0.000426 0.000291 Rot= 1.000000 0.000009 -0.000003 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3312 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000553 -0.000000831 2 9 0.000000911 0.000001814 0.000000085 3 9 0.000000319 0.000001658 0.000001368 4 8 0.000000452 0.000000811 -0.000001183 5 1 0.000000117 0.000001860 0.000000052 6 7 0.000001215 0.000003128 0.000000596 7 7 -0.000000007 0.000001571 -0.000000732 8 7 0.000000789 0.000001942 0.000000101 9 7 0.000000277 -0.000000757 -0.000000951 10 7 -0.000000512 -0.000003390 0.000000921 11 6 -0.000000103 0.000002364 0.000000441 12 6 -0.000000372 0.000001796 -0.000001126 13 6 0.000000812 0.000001269 -0.000000705 14 6 -0.000000721 -0.000001060 -0.000000979 15 6 0.000001579 0.000001570 0.000000836 16 6 -0.000000228 0.000001829 -0.000000358 17 6 -0.000000638 -0.000000936 0.000000072 18 6 0.000000192 0.000002320 0.000000623 19 6 0.000001843 0.000000466 0.000000632 20 6 -0.000001457 0.000001341 0.000000944 21 6 -0.000000595 0.000000721 -0.000000760 22 6 0.000000217 0.000000356 0.000000361 23 6 -0.000000803 -0.000000775 -0.000001428 24 6 -0.000000076 -0.000001421 0.000000084 25 6 -0.000000557 -0.000001719 -0.000000189 26 6 -0.000000403 -0.000002358 -0.000000821 27 6 -0.000000898 -0.000002046 0.000000193 28 6 -0.000000383 -0.000002830 0.000000290 29 6 -0.000000100 -0.000001902 0.000000334 30 6 -0.000000064 -0.000001301 0.000000909 31 6 -0.000000488 -0.000003952 -0.000000158 32 1 0.000000478 0.000002727 -0.000000572 33 1 0.000000285 0.000001868 0.000001186 34 1 0.000000161 0.000001216 -0.000000604 35 1 -0.000000103 0.000001006 0.000001340 36 1 -0.000000164 -0.000000076 0.000000766 37 1 -0.000000243 -0.000001118 -0.000001345 38 1 -0.000000031 -0.000001834 -0.000000989 39 1 -0.000000337 -0.000002798 -0.000000694 40 1 -0.000000352 -0.000002579 0.000001098 41 1 -0.000000115 -0.000001413 0.000000704 42 1 0.000000211 0.000000724 0.000000895 43 1 -0.000000032 0.000000460 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003952 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001054 RMS 0.000000281 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 82 84 88 90 91 93 94 99 116 117 118 119 120 121 122 123 128 129 130 131 132 136 138 141 143 145 153 155 157 158 DE= -1.56D-10 DEPred=-3.13D-10 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00012 0.00208 0.00259 0.00274 0.00514 Eigenvalues --- 0.01028 0.01163 0.01490 0.01657 0.01728 Eigenvalues --- 0.01807 0.01833 0.01945 0.01987 0.02037 Eigenvalues --- 0.02088 0.02132 0.02155 0.02166 0.02193 Eigenvalues --- 0.02205 0.02216 0.02226 0.02264 0.02357 Eigenvalues --- 0.02518 0.02588 0.02681 0.02767 0.02955 Eigenvalues --- 0.03267 0.03606 0.03947 0.05148 0.05560 Eigenvalues --- 0.05830 0.06051 0.06446 0.06639 0.06954 Eigenvalues --- 0.07388 0.08023 0.09060 0.09968 0.11502 Eigenvalues --- 0.12877 0.13591 0.14833 0.15307 0.15423 Eigenvalues --- 0.15682 0.15853 0.15927 0.16003 0.16094 Eigenvalues --- 0.16384 0.17228 0.17943 0.19192 0.20486 Eigenvalues --- 0.21448 0.22240 0.22493 0.22934 0.23229 Eigenvalues --- 0.23931 0.24186 0.24490 0.24863 0.25249 Eigenvalues --- 0.25476 0.25870 0.26108 0.27977 0.28804 Eigenvalues --- 0.29260 0.30316 0.30338 0.30716 0.32270 Eigenvalues --- 0.32732 0.33659 0.34107 0.34426 0.34877 Eigenvalues --- 0.35000 0.35129 0.35263 0.35417 0.35466 Eigenvalues --- 0.35548 0.35640 0.35725 0.35940 0.36123 Eigenvalues --- 0.36309 0.36748 0.37171 0.38385 0.41568 Eigenvalues --- 0.42239 0.42681 0.44100 0.45917 0.46193 Eigenvalues --- 0.47046 0.47250 0.48400 0.48921 0.49364 Eigenvalues --- 0.50192 0.51874 0.52215 0.52711 0.53232 Eigenvalues --- 0.54624 0.55520 0.56672 0.60629 0.61073 Eigenvalues --- 0.64375 0.67353 1.29616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.98342273D-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: -0.42523 1.42523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056174 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00001 0.00001 -0.00001 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00001 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94968 0.00000 0.00003 -0.00000 0.00003 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79966 0.00000 -0.00000 -0.00001 -0.00001 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00001 2.78133 R25 2.98067 -0.00000 -0.00002 0.00001 -0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74578 0.00000 -0.00001 -0.00000 -0.00001 2.74577 R29 2.54371 0.00000 0.00001 0.00000 0.00001 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 0.00000 -0.00000 0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00001 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 -0.00001 0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09746 -0.00000 -0.00002 0.00000 -0.00001 2.09745 A7 2.27352 0.00000 0.00001 -0.00000 0.00001 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00001 0.00001 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00001 0.00000 -0.00001 1.92410 A16 1.88818 0.00000 0.00001 -0.00000 0.00001 1.88819 A17 1.90415 0.00000 -0.00001 0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 0.00000 0.00001 1.96315 A19 1.87327 0.00000 -0.00000 -0.00001 -0.00001 1.87326 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00001 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2.15341 0.00000 -0.00001 -0.00001 -0.00002 2.15339 A41 2.06066 0.00000 -0.00001 -0.00000 -0.00001 2.06065 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00001 2.12901 A43 2.08497 0.00000 0.00002 0.00001 0.00003 2.08499 A44 2.18384 0.00000 0.00000 0.00000 0.00001 2.18385 A45 2.03214 0.00000 -0.00001 0.00000 -0.00001 2.03214 A46 2.12842 0.00000 0.00003 -0.00000 0.00003 2.12845 A47 1.93510 0.00000 -0.00000 -0.00001 -0.00001 1.93509 A48 1.94950 -0.00000 -0.00002 0.00000 -0.00001 1.94949 A49 1.99286 -0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09788 -0.00000 -0.00000 -0.00000 -0.00001 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.10000 -0.00000 0.00002 0.00000 0.00002 2.10002 A54 2.25103 0.00000 -0.00002 -0.00000 -0.00002 2.25101 A55 1.99650 -0.00000 0.00000 0.00000 0.00001 1.99651 A56 2.07839 -0.00000 0.00001 -0.00000 0.00001 2.07839 A57 2.20829 0.00000 -0.00001 -0.00000 -0.00001 2.20827 A58 2.11659 -0.00000 -0.00001 0.00000 -0.00001 2.11658 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00001 0.00000 0.00001 2.07914 A61 2.10662 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00001 0.00000 -0.00001 2.10124 A63 2.07531 0.00000 0.00001 -0.00000 0.00001 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.10000 0.00000 0.00001 -0.00000 0.00001 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 -0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14167 0.00000 0.00001 0.00000 0.00001 3.14168 A77 3.14163 0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00860 0.00000 0.00001 -0.00001 0.00000 0.00861 D2 3.13765 0.00000 0.00002 -0.00001 0.00001 3.13765 D3 -0.00904 -0.00000 -0.00003 0.00000 -0.00003 -0.00907 D4 3.13173 0.00000 -0.00010 -0.00000 -0.00010 3.13163 D5 -0.89806 -0.00000 0.00002 -0.00002 -0.00000 -0.89806 D6 1.64439 -0.00000 0.00001 -0.00003 -0.00002 1.64437 D7 2.86395 0.00000 -0.00001 -0.00002 -0.00003 2.86392 D8 -0.00673 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D9 3.13456 0.00000 0.00001 -0.00001 0.00000 3.13457 D10 0.00551 0.00000 0.00001 -0.00000 0.00001 0.00551 D11 -3.13135 0.00000 0.00001 -0.00001 0.00000 -3.13135 D12 -0.00130 0.00000 0.00001 -0.00000 0.00000 -0.00130 D13 3.13374 0.00000 -0.00000 -0.00001 -0.00001 3.13373 D14 0.00508 0.00000 -0.00000 0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00001 0.00001 -0.00001 -3.13623 D16 -0.00283 -0.00000 -0.00001 0.00000 -0.00001 -0.00283 D17 3.13427 -0.00000 -0.00001 0.00001 -0.00000 3.13427 D18 -3.13700 -0.00000 0.00000 0.00001 0.00001 -3.13699 D19 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D20 -0.82761 -0.00000 -0.00004 0.00000 -0.00004 -0.82764 D21 -2.98088 0.00000 -0.00005 0.00000 -0.00005 -2.98092 D22 1.22535 -0.00000 -0.00005 0.00000 -0.00005 1.22530 D23 2.30590 -0.00000 -0.00005 -0.00000 -0.00005 2.30584 D24 0.15263 -0.00000 -0.00006 -0.00000 -0.00006 0.15257 D25 -1.92433 -0.00000 -0.00007 -0.00000 -0.00007 -1.92440 D26 -0.00558 -0.00000 0.00001 0.00001 0.00002 -0.00556 D27 -3.13537 0.00000 0.00000 0.00001 0.00002 -3.13535 D28 -0.00168 -0.00000 -0.00004 -0.00000 -0.00004 -0.00172 D29 -3.13784 -0.00000 0.00000 -0.00000 0.00000 -3.13783 D30 1.20777 0.00000 0.00004 0.00001 0.00006 1.20782 D31 -1.29204 -0.00000 0.00005 0.00002 0.00007 -1.29196 D32 -2.59612 0.00000 0.00006 0.00001 0.00007 -2.59604 D33 -2.96644 0.00000 0.00006 0.00001 0.00007 -2.96637 D34 0.81695 0.00000 0.00006 0.00002 0.00009 0.81703 D35 -0.48713 0.00000 0.00008 0.00001 0.00009 -0.48705 D36 -0.86417 0.00000 0.00006 0.00001 0.00007 -0.86410 D37 2.91922 -0.00000 0.00007 0.00002 0.00009 2.91930 D38 1.61514 0.00000 0.00008 0.00001 0.00009 1.61522 D39 -0.03988 -0.00000 -0.00006 0.00000 -0.00006 -0.03994 D40 -2.56012 -0.00000 0.00001 -0.00002 -0.00001 -2.56013 D41 2.45102 -0.00000 -0.00007 -0.00001 -0.00008 2.45094 D42 -0.06922 0.00000 0.00001 -0.00004 -0.00003 -0.06925 D43 0.07402 0.00000 0.00006 -0.00001 0.00005 0.07408 D44 2.66946 -0.00000 0.00000 0.00001 0.00001 2.66947 D45 -2.39737 0.00000 0.00004 -0.00000 0.00004 -2.39734 D46 0.19806 -0.00000 -0.00002 0.00001 -0.00000 0.19806 D47 -2.87017 0.00000 0.00014 -0.00001 0.00013 -2.87005 D48 0.28652 0.00000 0.00010 -0.00000 0.00010 0.28662 D49 -0.28112 0.00000 0.00006 0.00001 0.00008 -0.28105 D50 2.87557 0.00000 0.00003 0.00002 0.00005 2.87562 D51 2.29932 0.00000 0.00014 -0.00001 0.00013 2.29945 D52 -0.82717 0.00000 0.00010 0.00000 0.00010 -0.82707 D53 0.06228 -0.00000 -0.00021 0.00002 -0.00019 0.06209 D54 3.06664 -0.00000 -0.00016 0.00002 -0.00014 3.06650 D55 -2.48416 -0.00000 -0.00012 -0.00001 -0.00013 -2.48429 D56 0.52020 -0.00000 -0.00007 -0.00001 -0.00008 0.52012 D57 1.22957 -0.00000 -0.00021 0.00001 -0.00021 1.22936 D58 -2.04926 -0.00000 -0.00016 0.00001 -0.00015 -2.04941 D59 -0.20645 -0.00000 -0.00007 0.00001 -0.00007 -0.20652 D60 -2.55846 -0.00000 -0.00008 0.00001 -0.00006 -2.55853 D61 2.32194 -0.00000 0.00001 -0.00001 0.00000 2.32194 D62 -0.03007 -0.00000 0.00001 -0.00000 0.00000 -0.03007 D63 3.13398 -0.00000 -0.00002 -0.00000 -0.00002 3.13396 D64 -0.20998 0.00000 -0.00003 -0.00000 -0.00003 -0.21002 D65 -0.02282 0.00000 0.00002 -0.00001 0.00001 -0.02281 D66 2.91640 0.00000 0.00001 -0.00001 -0.00000 2.91640 D67 -2.83374 -0.00000 -0.00001 -0.00001 -0.00002 -2.83376 D68 0.50802 0.00000 0.00001 -0.00003 -0.00002 0.50800 D69 0.50609 -0.00000 0.00000 -0.00001 -0.00001 0.50608 D70 -2.43533 0.00000 0.00002 -0.00003 -0.00001 -2.43534 D71 -0.27035 0.00000 -0.00002 0.00002 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00004 0.00004 0.00000 2.65605 D73 2.74666 0.00000 0.00010 -0.00001 0.00010 2.74676 D74 -0.25213 0.00000 0.00005 -0.00001 0.00004 -0.25208 D75 -0.11255 -0.00000 -0.00021 -0.00001 -0.00022 -0.11277 D76 3.01580 -0.00000 -0.00020 -0.00002 -0.00022 3.01558 D77 1.20699 -0.00000 -0.00017 -0.00002 -0.00018 1.20680 D78 -1.94785 -0.00000 -0.00016 -0.00002 -0.00018 -1.94803 D79 -2.72988 -0.00000 -0.00015 -0.00003 -0.00018 -2.73006 D80 0.39847 -0.00000 -0.00015 -0.00003 -0.00018 0.39829 D81 0.00812 0.00000 0.00004 -0.00000 0.00004 0.00816 D82 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D83 -3.13256 -0.00000 0.00012 0.00000 0.00012 -3.13244 D84 0.00312 -0.00000 0.00008 -0.00000 0.00007 0.00319 D85 -3.06080 0.00000 0.00099 -0.00000 0.00099 -3.05981 D86 0.08212 -0.00000 0.00098 -0.00000 0.00098 0.08310 D87 0.08696 0.00000 0.00104 0.00000 0.00104 0.08800 D88 -3.05330 -0.00000 0.00103 0.00000 0.00103 -3.05227 D89 -3.13548 0.00000 0.00006 -0.00000 0.00005 -3.13543 D90 0.01170 0.00000 0.00014 -0.00001 0.00013 0.01182 D91 0.00479 0.00000 0.00007 -0.00000 0.00006 0.00486 D92 -3.13122 0.00000 0.00015 -0.00001 0.00014 -3.13108 D93 3.13657 0.00000 -0.00005 0.00000 -0.00004 3.13653 D94 -0.00392 0.00000 -0.00003 -0.00000 -0.00003 -0.00395 D95 -0.00372 -0.00000 -0.00006 0.00001 -0.00005 -0.00377 D96 3.13897 -0.00000 -0.00004 -0.00000 -0.00004 3.13893 D97 -0.00244 -0.00000 -0.00003 -0.00000 -0.00003 -0.00248 D98 -3.14136 0.00000 0.00001 -0.00001 0.00001 -3.14136 D99 3.13365 -0.00000 -0.00011 0.00001 -0.00011 3.13354 D100 -0.00527 -0.00000 -0.00007 0.00000 -0.00007 -0.00534 D101 -0.00102 0.00000 -0.00001 0.00000 -0.00001 -0.00103 D102 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14105 D103 3.13791 -0.00000 -0.00006 0.00001 -0.00005 3.13786 D104 -0.00213 -0.00000 -0.00004 0.00001 -0.00003 -0.00216 D105 0.00207 0.00000 0.00002 -0.00000 0.00002 0.00210 D106 -3.14068 0.00000 0.00002 0.00000 0.00002 -3.14066 D107 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 0.00001 -0.00000 0.00001 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 0.00002 -0.00000 0.00001 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003185 0.000006 NO RMS Displacement 0.000562 0.000004 NO Predicted change in Energy=-4.916520D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646785 5.300980 7.296842 2 9 0 -1.111793 7.920975 3.842729 3 9 0 3.888634 9.620313 3.883725 4 8 0 3.115233 5.624533 4.903753 5 1 0 3.257174 5.387637 3.965617 6 7 0 5.256058 7.457435 0.950164 7 7 0 4.349296 6.053431 2.457870 8 7 0 4.951167 7.088657 3.082036 9 7 0 2.054250 7.542673 8.479337 10 7 0 -0.390948 9.413457 15.446559 11 6 0 4.555389 6.320523 1.180842 12 6 0 5.483305 7.914928 2.169752 13 6 0 4.939535 7.173675 4.534444 14 6 0 3.539815 6.927022 5.063285 15 6 0 2.419485 8.005388 4.927422 16 6 0 1.063627 7.509176 4.595311 17 6 0 0.117171 8.359886 4.154981 18 6 0 0.345585 9.791221 4.256527 19 6 0 1.633201 10.179904 4.202706 20 6 0 2.658748 9.344434 4.365321 21 6 0 3.075512 7.577831 6.296615 22 6 0 2.296224 6.917819 7.364825 23 6 0 1.009016 5.522596 8.872300 24 6 0 1.323754 6.765016 9.351212 25 6 0 0.953301 7.318347 10.667603 26 6 0 0.296105 6.535974 11.626755 27 6 0 -0.052849 7.069942 12.856830 28 6 0 0.257759 8.404712 13.144218 29 6 0 0.917322 9.195989 12.197591 30 6 0 1.260606 8.651294 10.969247 31 6 0 -0.101607 8.963427 14.419527 32 1 0 4.187247 5.673344 0.398030 33 1 0 6.011140 8.818712 2.437644 34 1 0 0.834558 6.458378 4.722694 35 1 0 -0.485925 10.427162 4.555177 36 1 0 3.702726 8.371865 6.689584 37 1 0 0.445011 4.733884 9.348213 38 1 0 0.056998 5.498864 11.418604 39 1 0 -0.560954 6.461016 13.595909 40 1 0 1.155589 10.228538 12.426975 41 1 0 1.770888 9.254690 10.228153 42 1 0 5.326051 8.148617 4.820314 43 1 0 5.584812 6.391734 4.943755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138581 0.000000 3 F 5.944063 5.281448 0.000000 4 O 2.826287 4.926171 4.195814 0.000000 5 H 3.701070 5.051809 4.280303 0.977940 0.000000 6 N 7.612980 7.009374 3.892771 4.855258 4.168041 7 N 5.593335 5.935406 3.868839 2.772943 1.977199 8 N 5.646177 6.166918 2.860238 2.972030 2.558085 9 N 2.567004 5.627173 5.366675 4.194013 5.144402 10 N 9.353219 11.721604 12.331129 11.738824 12.701497 11 C 6.848715 6.462510 4.317262 4.051977 3.211014 12 C 6.916550 6.803984 2.896380 4.281172 3.816804 13 C 4.688286 6.136407 2.741143 2.421633 2.518697 14 C 3.349082 4.910718 2.960886 1.379202 1.911666 15 C 3.677640 3.695078 2.419852 2.480543 2.911943 16 C 3.537580 2.338463 3.597766 2.802874 3.115942 17 C 4.644127 1.341826 3.985748 4.126887 4.327788 18 C 5.576638 2.406865 3.566705 5.044912 5.287110 19 C 5.777349 3.573140 2.345607 4.841414 5.065504 20 C 5.095822 4.064027 1.349320 3.786284 4.021706 21 C 2.868059 4.865473 3.264191 2.399378 3.203670 22 C 1.743720 5.002606 4.685862 2.898316 3.849610 23 C 1.714040 5.962101 7.068902 4.493986 5.398886 24 C 2.543264 6.132823 6.680176 4.928488 5.885569 25 C 3.989076 7.155885 7.741850 6.384741 7.345208 26 C 4.700818 8.030658 9.076008 7.346901 8.293349 27 C 6.077125 9.115900 10.127008 8.682014 9.635355 28 C 6.764197 9.414211 10.020862 9.154224 10.116617 29 C 6.302424 8.691760 8.839068 8.413452 9.367168 30 C 4.986010 7.546450 7.619065 7.027883 7.980512 31 C 8.197746 10.675947 11.285241 10.585189 11.547810 32 H 7.361127 6.708026 5.274258 4.631753 3.697883 33 H 7.418479 7.315488 2.690492 4.966966 4.657393 34 H 2.936923 2.588786 4.475386 2.435068 2.754763 35 H 6.192166 2.679602 4.498735 6.012910 6.305171 36 H 3.745129 5.611370 3.076691 3.328989 4.064988 37 H 2.444173 6.549163 8.099157 5.260852 6.108026 38 H 4.422161 8.039066 9.404370 7.198047 8.111751 39 H 6.774809 9.877217 11.140310 9.474578 10.415026 40 H 7.130243 9.173612 8.990361 9.035260 9.972239 41 H 4.923395 7.131780 6.698530 6.582897 7.508828 42 H 5.270600 6.515621 2.260366 3.356438 3.554402 43 H 4.715381 6.956677 3.797947 2.586314 2.717143 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182132 6.613860 6.142403 0.000000 10 N 15.679929 14.229045 13.668369 7.617152 0.000000 11 C 1.355256 1.320838 2.088351 7.811362 15.412435 12 C 1.322247 2.198672 1.340954 7.190817 14.595412 13 C 3.609401 2.432178 1.454941 4.901347 12.349288 14 C 4.488273 2.864718 2.437906 3.775624 11.377417 15 C 4.915790 3.692289 3.264240 3.600500 10.978771 16 C 5.555741 4.181324 4.192828 4.008505 11.112680 17 C 6.123188 5.109874 5.112216 4.808344 11.352001 18 C 6.363281 5.765063 5.467601 5.080120 11.220606 19 C 5.578168 5.239219 4.671254 5.042007 11.450277 20 C 4.687226 4.162575 3.462735 4.531764 11.493443 21 C 5.775277 4.322302 3.753784 2.410080 9.955266 22 C 7.085174 5.388922 5.041844 1.300435 8.874881 23 C 9.194630 7.251495 7.177762 2.308170 7.766568 24 C 9.301617 7.561642 7.250203 1.377876 6.863504 25 C 10.628344 8.973991 8.577676 2.459862 5.388405 26 C 11.808464 10.036416 9.746142 3.743094 4.831444 27 C 13.042367 11.338013 10.981217 4.881166 3.508998 28 C 13.212694 11.681919 11.180679 5.072633 2.595989 29 C 12.179976 10.794271 10.188528 4.225100 3.509224 30 C 10.852233 9.419790 8.847043 2.838761 4.832685 31 C 14.573824 13.090449 12.553247 6.477046 1.158032 32 H 2.151788 2.100872 3.128988 8.564554 16.168071 33 H 2.153095 3.226285 2.128820 7.333983 14.511110 34 H 5.897437 4.200809 4.476100 4.095816 11.190872 35 H 7.401741 6.848912 6.548109 5.492886 10.938867 36 H 6.015809 4.868326 4.027360 2.570651 9.722535 37 H 10.054408 8.028790 8.069409 3.351700 7.732209 38 H 11.851349 9.951187 9.796872 4.099447 5.634634 39 H 13.955119 12.179187 11.887764 5.847101 3.488655 40 H 12.498402 11.270064 10.563766 4.858529 3.489129 41 H 10.072618 8.790538 8.116210 2.463667 5.650708 42 H 3.932009 3.305299 2.070185 4.945735 12.132641 43 H 4.146392 2.796529 2.086434 5.127365 12.455899 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481678 2.537107 0.000000 14 C 4.058645 3.622933 1.516485 0.000000 15 C 4.630089 4.123097 2.682691 1.560920 0.000000 16 C 5.026321 5.057819 3.890878 2.586389 1.481511 17 C 5.718591 5.738860 4.980591 3.820027 2.454177 18 C 6.263229 5.854167 5.294635 4.365500 2.817864 19 C 5.706634 4.907782 4.480994 3.867430 2.423216 20 C 4.783534 3.852550 3.153219 2.665954 1.471818 21 C 5.471928 4.789792 2.596762 1.469773 1.577297 22 C 6.610767 6.175800 3.881187 2.616045 2.671878 23 C 8.507172 8.406347 6.082108 4.783927 4.869881 24 C 8.797499 8.378397 6.036732 4.829440 4.723247 25 C 10.196535 9.648333 7.316190 6.184786 5.964176 26 C 11.282952 10.873981 8.501116 7.331692 7.179761 27 C 12.574823 12.065514 9.705501 8.582948 8.358408 28 C 12.881609 12.164914 9.877383 8.846295 8.505777 29 C 11.952932 11.092650 8.887732 7.932465 7.518602 30 C 10.587774 9.787979 7.558079 6.561120 6.185777 31 C 14.280593 13.503614 11.239715 10.244324 9.867816 32 H 1.080353 3.137429 4.463950 4.873959 5.392476 33 H 3.152731 1.080371 2.872465 4.071846 4.445276 34 H 5.138901 5.499991 4.171081 2.766594 2.224218 35 H 7.325672 6.901687 6.326233 5.358706 3.800653 36 H 5.939804 4.879358 2.758620 2.181504 2.210481 37 H 9.280009 9.329188 7.023225 5.722610 5.843344 38 H 11.212601 10.991972 8.604407 7.386456 7.348432 39 H 13.428723 13.007844 10.624190 9.478351 9.295739 40 H 12.381710 11.370688 9.270517 8.414777 7.923580 41 H 9.910430 8.973006 6.840269 5.934897 5.484449 42 H 4.145070 2.665487 1.087028 2.177606 2.912064 43 H 3.901833 3.166309 1.093320 2.117271 3.552949 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758866 2.369196 1.346078 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635684 3.734969 4.063687 3.638063 2.650373 22 C 3.088561 4.138953 4.660788 4.591274 3.875166 23 C 4.716155 5.576622 6.321919 6.624594 6.135220 24 C 4.820792 5.567789 6.005876 6.185817 5.770157 25 C 6.076292 6.648170 6.898284 7.102511 6.836105 26 C 7.139846 7.693249 8.057253 8.377502 8.136211 27 C 8.348181 8.798581 9.029358 9.349250 9.199553 28 C 8.633378 8.990448 8.995619 9.219207 9.149691 29 C 7.788543 8.125447 7.983838 8.086950 8.024902 30 C 6.478448 6.915677 6.870029 6.947053 6.785799 31 C 9.999392 10.284602 10.206458 10.434213 10.433206 32 H 5.544767 6.156111 6.826659 6.427114 5.617171 33 H 5.554124 6.156187 6.029314 4.912702 3.902673 34 H 1.082994 2.110137 3.400625 3.841611 3.432885 35 H 3.304144 2.190322 1.088587 2.162421 3.331263 36 H 3.477794 4.390963 4.382320 3.706278 2.727265 37 H 5.538502 6.342320 7.177172 7.585985 7.140518 38 H 7.184148 7.807003 8.354816 8.744469 8.444306 39 H 9.205904 9.653843 9.956713 10.338119 10.192366 40 H 8.290859 8.543773 8.222139 8.238269 8.248114 41 H 5.939356 6.357584 6.162764 6.097621 5.930358 42 H 4.315990 5.255448 5.274566 4.259661 2.958294 43 H 4.670247 5.864375 6.283176 5.524004 4.197008 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613846 2.216930 1.368220 0.000000 25 C 4.865865 3.587786 2.539870 1.475227 0.000000 26 C 6.100897 4.723380 3.020297 2.507312 1.401422 27 C 7.285671 5.975232 4.404351 3.778540 2.422138 28 C 7.450713 6.306153 5.207712 4.267533 2.792416 29 C 6.488276 5.517885 4.955783 3.765194 2.422333 30 C 5.126372 4.131500 3.774816 2.485974 1.400776 31 C 8.831515 7.726767 6.621520 5.705478 4.230373 32 H 6.297327 7.325361 9.051913 9.463129 10.891674 33 H 5.004933 6.456865 8.791498 8.601551 9.775739 34 H 2.958424 3.054244 4.257388 4.664388 6.007960 35 H 4.882123 5.286773 6.702774 6.299857 7.006986 36 H 1.085501 2.132710 4.487612 3.914810 4.949129 37 H 4.931512 3.482870 1.080120 2.213074 2.945946 38 H 6.298277 4.843623 2.718559 2.735310 2.162840 39 H 8.231090 6.870119 5.065364 4.654244 3.406311 40 H 6.949364 6.155264 5.899414 4.635146 3.406688 41 H 4.468880 3.733041 4.043182 2.677206 2.147322 42 H 2.751398 4.143580 6.476988 6.201756 7.348543 43 H 3.087660 4.117422 6.093176 6.141795 7.421048 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790599 2.428148 1.399016 0.000000 30 C 2.416021 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915090 13.234446 13.614938 12.740921 11.365915 33 H 11.059488 12.181527 12.161559 11.015711 9.766466 34 H 6.925460 8.205221 8.662735 7.960869 6.633989 35 H 8.109262 8.965262 8.855224 7.867107 6.880724 36 H 6.273055 7.337184 7.316501 6.227022 4.935337 37 H 2.908858 4.244458 5.283909 5.315300 4.317296 38 H 1.084479 2.132802 3.385557 3.875010 3.404175 39 H 2.148892 1.084066 2.156912 3.408910 3.874888 40 H 3.874802 3.409080 2.155662 1.084226 2.150279 41 H 3.394479 3.874156 3.393443 2.147256 1.083372 42 H 8.615602 9.730452 9.748874 8.657834 7.388498 43 H 8.523715 9.739607 9.983846 9.070141 7.753124 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451846 4.168926 0.000000 34 H 10.058839 5.528066 6.131038 0.000000 35 H 9.979761 7.856156 7.020179 4.186047 0.000000 36 H 8.635677 6.862974 4.858749 3.969442 5.130763 37 H 6.626165 9.746418 9.768499 4.951873 7.500217 38 H 4.586272 11.770406 11.275231 6.808853 8.466966 39 H 2.674212 14.048126 13.162751 8.982282 9.872729 40 H 2.674194 13.215001 11.196014 8.583304 8.043583 41 H 4.599858 10.737604 8.880419 6.245490 6.216957 42 H 11.057499 5.194270 2.568169 4.799994 6.248290 43 H 11.346331 4.809666 3.514622 4.755862 7.299967 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.626394 2.241042 0.000000 39 H 8.338324 4.694451 2.459320 0.000000 40 H 6.546205 6.338369 4.959186 4.301994 0.000000 41 H 4.127088 4.792696 4.296606 4.958214 2.482295 42 H 2.485798 7.482434 8.849946 10.701210 8.920769 43 H 3.242081 6.968879 8.560235 10.612965 9.504613 41 42 43 41 H 0.000000 42 H 6.565616 0.000000 43 H 7.118104 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277823 0.0637782 0.0619045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4039299973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000835 0.000612 -0.000418 Rot= 1.000000 -0.000013 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2501 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3212 3089. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 -0.000000029 -0.000000040 -0.000001132 2 9 0.000000100 0.000001408 -0.000000154 3 9 0.000000327 0.000001232 0.000000941 4 8 0.000000012 0.000000925 -0.000000589 5 1 0.000000112 0.000001134 -0.000001217 6 7 0.000000186 0.000002398 0.000000135 7 7 0.000000287 0.000001962 -0.000000502 8 7 -0.000000036 0.000001617 0.000000015 9 7 -0.000000170 -0.000000651 0.000000057 10 7 -0.000000507 -0.000003798 0.000000546 11 6 0.000000438 0.000002481 -0.000000614 12 6 0.000000615 0.000001999 0.000000613 13 6 0.000000053 0.000000824 0.000000254 14 6 0.000000226 0.000001223 -0.000000022 15 6 -0.000000122 0.000000611 0.000000034 16 6 0.000000287 0.000000896 0.000000015 17 6 0.000000333 0.000001737 0.000000296 18 6 0.000000317 0.000000973 0.000000984 19 6 -0.000000221 0.000001468 0.000001202 20 6 0.000000591 0.000000891 0.000000721 21 6 0.000000065 0.000000084 0.000000164 22 6 -0.000000040 -0.000000282 -0.000000408 23 6 -0.000000072 -0.000000917 -0.000000962 24 6 -0.000000240 -0.000000928 -0.000000491 25 6 -0.000000252 -0.000001616 -0.000000191 26 6 -0.000000350 -0.000001964 -0.000000470 27 6 -0.000000294 -0.000002731 -0.000000601 28 6 -0.000000417 -0.000002655 0.000000257 29 6 -0.000000342 -0.000002404 0.000000628 30 6 -0.000000262 -0.000001771 0.000000322 31 6 -0.000000461 -0.000003009 0.000000646 32 1 0.000000394 0.000002816 -0.000000734 33 1 0.000000325 0.000001881 0.000000712 34 1 0.000000100 0.000000984 -0.000000581 35 1 0.000000330 0.000001145 0.000000980 36 1 0.000000068 0.000000051 0.000000380 37 1 -0.000000260 -0.000001020 -0.000001348 38 1 -0.000000432 -0.000001947 -0.000001091 39 1 -0.000000521 -0.000002893 -0.000000670 40 1 -0.000000259 -0.000002352 0.000001103 41 1 -0.000000169 -0.000001474 0.000000708 42 1 0.000000109 0.000000857 0.000000333 43 1 0.000000184 0.000000854 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 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 0.000000335 RMS 0.000000075 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 146 153 158 159 DE= 2.78D-10 DEPred=-4.92D-10 R=-5.65D-01 Trust test=-5.65D-01 RLast= 2.18D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00016 0.00215 0.00229 0.00308 0.00680 Eigenvalues --- 0.00896 0.01083 0.01498 0.01644 0.01729 Eigenvalues --- 0.01818 0.01835 0.01942 0.01993 0.02035 Eigenvalues --- 0.02089 0.02132 0.02157 0.02169 0.02199 Eigenvalues --- 0.02206 0.02222 0.02243 0.02260 0.02352 Eigenvalues --- 0.02514 0.02597 0.02690 0.02813 0.02961 Eigenvalues --- 0.03260 0.03605 0.03817 0.05140 0.05536 Eigenvalues --- 0.05831 0.06031 0.06469 0.06619 0.06839 Eigenvalues --- 0.07411 0.07973 0.09078 0.09769 0.11639 Eigenvalues --- 0.12882 0.13712 0.14776 0.15310 0.15407 Eigenvalues --- 0.15667 0.15859 0.15941 0.16004 0.16092 Eigenvalues --- 0.16405 0.17255 0.17778 0.19191 0.20492 Eigenvalues --- 0.21445 0.22249 0.22404 0.22843 0.23221 Eigenvalues --- 0.23954 0.24259 0.24489 0.24826 0.25286 Eigenvalues --- 0.25318 0.25940 0.26587 0.28012 0.28718 Eigenvalues --- 0.29657 0.30229 0.30614 0.31146 0.32369 Eigenvalues --- 0.32636 0.33582 0.34150 0.34524 0.34922 Eigenvalues --- 0.35007 0.35132 0.35240 0.35417 0.35445 Eigenvalues --- 0.35535 0.35559 0.35751 0.35935 0.36004 Eigenvalues --- 0.36193 0.36728 0.37655 0.38571 0.40649 Eigenvalues --- 0.41889 0.42570 0.43393 0.45909 0.46092 Eigenvalues --- 0.47083 0.47181 0.48085 0.48738 0.49075 Eigenvalues --- 0.49531 0.51966 0.52227 0.52554 0.52763 Eigenvalues --- 0.54140 0.55478 0.56646 0.60898 0.61690 Eigenvalues --- 0.64139 0.67638 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.90833877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69612 0.30388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017203 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 3.29515 -0.00000 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45747 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 -0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 0.00000 -0.00001 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96315 0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 -0.00000 0.00000 1.97949 A22 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-0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000978 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-4.958926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646960 5.300925 7.296891 2 9 0 -1.111844 7.920872 3.842888 3 9 0 3.888534 9.620323 3.883638 4 8 0 3.115303 5.624538 4.903757 5 1 0 3.257235 5.387640 3.965620 6 7 0 5.256030 7.457449 0.950122 7 7 0 4.349318 6.053445 2.457858 8 7 0 4.951163 7.088698 3.082002 9 7 0 2.054265 7.542678 8.479326 10 7 0 -0.391016 9.413504 15.446505 11 6 0 4.555395 6.320521 1.180824 12 6 0 5.483274 7.914968 2.169701 13 6 0 4.939546 7.173741 4.534410 14 6 0 3.539843 6.927043 5.063274 15 6 0 2.419479 8.005369 4.927429 16 6 0 1.063621 7.509121 4.595367 17 6 0 0.117122 8.359811 4.155090 18 6 0 0.345504 9.791152 4.256640 19 6 0 1.633107 10.179864 4.202759 20 6 0 2.658685 9.344420 4.365314 21 6 0 3.075546 7.577841 6.296613 22 6 0 2.296291 6.917809 7.364835 23 6 0 1.009163 5.522543 8.872338 24 6 0 1.323806 6.765002 9.351216 25 6 0 0.953310 7.318349 10.667588 26 6 0 0.295828 6.536074 11.626623 27 6 0 -0.053144 7.070054 12.856688 28 6 0 0.257724 8.404741 13.144181 29 6 0 0.917560 9.195923 12.197666 30 6 0 1.260863 8.651217 10.969332 31 6 0 -0.101661 8.963468 14.419480 32 1 0 4.187265 5.673319 0.398025 33 1 0 6.011085 8.818772 2.437573 34 1 0 0.834588 6.458315 4.722751 35 1 0 -0.486006 10.427070 4.555338 36 1 0 3.702741 8.371897 6.689567 37 1 0 0.445232 4.733793 9.348274 38 1 0 0.056488 5.499036 11.418385 39 1 0 -0.561472 6.461203 13.595676 40 1 0 1.156024 10.228410 12.427128 41 1 0 1.771355 9.254541 10.228325 42 1 0 5.326025 8.148706 4.820255 43 1 0 5.584863 6.391836 4.943727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944085 5.281437 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701064 5.051849 4.280288 0.977940 0.000000 6 N 7.612980 7.009471 3.892761 4.855256 4.168036 7 N 5.593324 5.935477 3.868823 2.772937 1.977192 8 N 5.646165 6.166970 2.860232 2.972026 2.558080 9 N 2.567003 5.627063 5.366703 4.194014 5.144402 10 N 9.353227 11.721411 12.331148 11.738827 12.701497 11 C 6.848712 6.462608 4.317245 4.051974 3.211008 12 C 6.916546 6.804055 2.896379 4.281171 3.816800 13 C 4.688269 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910727 2.960893 1.379202 1.911667 15 C 3.677656 3.695079 2.419855 2.480542 2.911944 16 C 3.537604 2.338463 3.597759 2.802884 3.115960 17 C 4.644147 1.341826 3.985740 4.126901 4.327818 18 C 5.576652 2.406865 3.566704 5.044920 5.287134 19 C 5.777360 3.573137 2.345608 4.841415 5.065514 20 C 5.095840 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002563 4.685889 2.898316 3.849609 23 C 1.714040 5.962049 7.068926 4.493981 5.398881 24 C 2.543265 6.132708 6.680202 4.928489 5.885568 25 C 3.989078 7.155727 7.741874 6.384744 7.345208 26 C 4.700822 8.030302 9.076010 7.346922 8.293359 27 C 6.077130 9.115554 10.127010 8.682032 9.635363 28 C 6.764203 9.414027 10.020883 9.154227 10.116618 29 C 6.302430 8.691752 8.839110 8.413440 9.367159 30 C 4.986015 7.546479 7.619113 7.027868 7.980502 31 C 8.197753 10.675757 11.285260 10.585192 11.547810 32 H 7.361126 6.708139 5.274237 4.631749 3.697878 33 H 7.418477 7.315549 2.690504 4.966966 4.657390 34 H 2.936953 2.588789 4.475376 2.435079 2.754780 35 H 6.192174 2.679606 4.498735 6.012914 6.305194 36 H 3.745123 5.611349 3.076740 3.328991 4.064991 37 H 2.444168 6.549140 8.099182 5.260840 6.108015 38 H 4.422167 8.038560 9.404361 7.198089 8.111776 39 H 6.774814 9.876762 11.140300 9.474605 10.415039 40 H 7.130249 9.173720 8.990417 9.035238 9.972224 41 H 4.923399 7.131992 6.698604 6.582867 7.508811 42 H 5.270588 6.515620 2.260374 3.356439 3.554402 43 H 4.715353 6.956700 3.797953 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142411 0.000000 10 N 15.679936 14.229045 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901359 12.349301 14 C 4.488280 2.864720 2.437908 3.775627 11.377417 15 C 4.915812 3.692299 3.264247 3.600477 10.978738 16 C 5.555788 4.181357 4.192853 4.008446 11.112598 17 C 6.123272 5.109932 5.112260 4.808247 11.351850 18 C 6.363372 5.765119 5.467643 5.080017 11.220434 19 C 5.578240 5.239257 4.671284 5.041939 11.450162 20 C 4.687260 4.162589 3.462749 4.531742 11.493399 21 C 5.775290 4.322305 3.753788 2.410080 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251486 7.177757 2.308169 7.766578 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973992 8.577685 2.459861 5.388407 26 C 11.808481 10.036433 9.746183 3.743105 4.831444 27 C 13.042382 11.338026 10.981253 4.881172 3.508998 28 C 13.212703 11.681920 11.180688 5.072631 2.595989 29 C 12.179978 10.794257 10.188507 4.225088 3.509226 30 C 10.852236 9.419776 8.847019 2.838745 4.832687 31 C 14.573831 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168066 33 H 2.153095 3.226285 2.128820 7.334004 14.511130 34 H 5.897470 4.200832 4.476118 4.095767 11.190806 35 H 7.401838 6.848969 6.548149 5.492757 10.938640 36 H 6.015825 4.868331 4.027366 2.570664 9.722538 37 H 10.054404 8.028774 8.069396 3.351700 7.732233 38 H 11.851378 9.951222 9.796946 4.099470 5.634631 39 H 13.955138 12.179209 11.887819 5.847111 3.488654 40 H 12.498398 11.270040 10.563723 4.858511 3.489131 41 H 10.072614 8.790510 8.116156 2.463637 5.650709 42 H 3.932005 3.305298 2.070183 4.945753 12.132660 43 H 4.146389 2.796538 2.086435 5.127379 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622939 1.516484 0.000000 15 C 4.630108 4.123115 2.682687 1.560916 0.000000 16 C 5.026367 5.057856 3.890886 2.586393 1.481512 17 C 5.718674 5.738923 4.980604 3.820032 2.454176 18 C 6.263314 5.854234 5.294640 4.365499 2.817862 19 C 5.706696 4.907837 4.480994 3.867425 2.423212 20 C 4.783561 3.852578 3.153216 2.665953 1.471819 21 C 5.471938 4.789803 2.596758 1.469773 1.577298 22 C 6.610771 6.175808 3.881186 2.616044 2.671874 23 C 8.507169 8.406350 6.082104 4.783924 4.869879 24 C 8.797501 8.378410 6.036743 4.829443 4.723230 25 C 10.196537 9.648348 7.316206 6.184788 5.964149 26 C 11.282957 10.874021 8.501190 7.331715 7.179689 27 C 12.574825 12.065550 9.705566 8.582966 8.358339 28 C 12.881610 12.164928 9.877398 8.846296 8.505745 29 C 11.952932 11.092640 8.887693 7.932448 7.518612 30 C 10.587775 9.787968 7.558034 6.561101 6.185799 31 C 14.280594 13.503627 11.239729 10.244324 9.867783 32 H 1.080353 3.137429 4.463952 4.873964 5.392497 33 H 3.152731 1.080371 2.872463 4.071852 4.445294 34 H 5.138934 5.500017 4.171089 2.766599 2.224218 35 H 7.325763 6.901755 6.326231 5.358699 3.800648 36 H 5.939816 4.879372 2.758617 2.181506 2.210483 37 H 9.279999 9.329183 7.023211 5.722603 5.843349 38 H 11.212612 10.992038 8.604534 7.386501 7.348330 39 H 13.428726 13.007893 10.624286 9.478379 9.295645 40 H 12.381707 11.370660 9.270439 8.414747 7.923618 41 H 9.910431 8.972972 6.840164 5.934859 5.484523 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063663 3.638046 2.650375 22 C 3.088540 4.138914 4.660745 4.591246 3.875164 23 C 4.716136 5.576581 6.321877 6.624569 6.135221 24 C 4.820737 5.567694 6.005777 6.185754 5.770140 25 C 6.076218 6.648043 6.898147 7.102423 6.836075 26 C 7.139670 7.692968 8.056962 8.377308 8.136124 27 C 8.348015 8.798310 9.029070 9.349056 9.199466 28 C 8.633298 8.990303 8.995456 9.219099 9.149651 29 C 7.788554 8.125442 7.983823 8.086945 8.024917 30 C 6.478481 6.915703 6.870048 6.947075 6.785830 31 C 9.999310 10.284453 10.206289 10.434100 10.433163 32 H 5.544818 6.156203 6.826755 6.427182 5.617199 33 H 5.554157 6.156241 6.029373 4.912753 3.902702 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477788 4.390943 4.382289 3.706258 2.727271 37 H 5.538499 6.342304 7.177155 7.585978 7.140528 38 H 7.183894 7.806610 8.354423 8.744206 8.444183 39 H 9.205684 9.653490 9.956342 10.337868 10.192248 40 H 8.290932 8.543862 8.222226 8.238338 8.248167 41 H 5.939494 6.357767 6.162955 6.097769 5.930458 42 H 4.315985 5.255442 5.274550 4.259641 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539874 1.475228 0.000000 26 C 6.100912 4.723391 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207722 4.267536 2.792419 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774829 2.485975 1.400776 31 C 8.831511 7.726766 6.621531 5.705481 4.230375 32 H 6.297337 7.325365 9.051909 9.463128 10.891672 33 H 5.004946 6.456877 8.791504 8.601570 9.775761 34 H 2.958423 3.054229 4.257372 4.664340 6.007898 35 H 4.882089 5.286716 6.702716 6.299731 7.006809 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213077 2.945957 38 H 6.298309 4.843646 2.718547 2.735316 2.162842 39 H 8.231106 6.870130 5.065362 4.654247 3.406312 40 H 6.949338 6.155250 5.899430 4.635147 3.406689 41 H 4.468848 3.733022 4.043197 2.677205 2.147321 42 H 2.751395 4.143583 6.476990 6.201773 7.348567 43 H 3.087650 4.117416 6.093167 6.141809 7.421071 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234433 13.614935 12.740927 11.365924 33 H 11.059544 12.181578 12.161580 11.015700 9.766453 34 H 6.925298 8.205072 8.662669 7.960887 6.634026 35 H 8.108896 8.964895 8.855009 7.867077 6.880736 36 H 6.273104 7.337223 7.316507 6.226990 4.935299 37 H 2.908851 4.244462 5.283931 5.315330 4.317324 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615690 9.730529 9.748896 8.657795 7.388451 43 H 8.523838 9.739715 9.983869 9.070075 7.753044 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058772 5.528103 6.131062 0.000000 35 H 9.979537 7.856262 7.020238 4.186050 0.000000 36 H 8.635681 6.862986 4.858765 3.969441 5.130719 37 H 6.626188 9.746408 9.768498 4.951871 7.500189 38 H 4.586270 11.770388 11.275321 6.808610 8.466477 39 H 2.674212 14.048105 13.162822 8.982081 9.872260 40 H 2.674194 13.215014 11.195977 8.583377 8.043681 41 H 4.599858 10.737624 8.880373 6.245619 6.217177 42 H 11.057519 5.194269 2.568164 4.799993 6.248266 43 H 11.346354 4.809672 3.514610 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626478 2.241000 0.000000 39 H 8.338381 4.694446 2.459316 0.000000 40 H 6.546145 6.338405 4.959185 4.301993 0.000000 41 H 4.126999 4.792729 4.296607 4.958212 2.482295 42 H 2.485798 7.482427 8.850090 10.701322 8.920683 43 H 3.242064 6.968856 8.560445 10.613127 9.504483 41 42 43 41 H 0.000000 42 H 6.565499 0.000000 43 H 7.117928 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048455918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000253 -0.000186 0.000126 Rot= 1.000000 0.000004 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1953 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2219 164. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000095 -0.000000216 -0.000001086 2 9 0.000000210 0.000001450 -0.000000063 3 9 0.000000286 0.000001270 0.000000971 4 8 0.000000077 0.000000830 -0.000000859 5 1 0.000000136 0.000001299 -0.000000811 6 7 0.000000439 0.000002557 0.000000218 7 7 0.000000192 0.000001812 -0.000000506 8 7 0.000000272 0.000001649 -0.000000048 9 7 -0.000000039 -0.000000696 0.000000076 10 7 -0.000000536 -0.000003652 0.000000691 11 6 0.000000365 0.000002470 -0.000000377 12 6 0.000000303 0.000002040 0.000000252 13 6 0.000000187 0.000000994 -0.000000016 14 6 0.000000079 0.000000709 -0.000000209 15 6 0.000000219 0.000000935 0.000000191 16 6 0.000000178 0.000001061 -0.000000082 17 6 0.000000148 0.000001210 0.000000187 18 6 0.000000326 0.000001329 0.000000825 19 6 0.000000328 0.000001082 0.000001104 20 6 0.000000072 0.000001188 0.000000893 21 6 0.000000061 0.000000249 -0.000000077 22 6 -0.000000138 -0.000000161 -0.000000248 23 6 -0.000000235 -0.000000823 -0.000000992 24 6 -0.000000174 -0.000001019 -0.000000458 25 6 -0.000000262 -0.000001656 -0.000000217 26 6 -0.000000373 -0.000002054 -0.000000637 27 6 -0.000000454 -0.000002527 -0.000000328 28 6 -0.000000410 -0.000002660 0.000000300 29 6 -0.000000285 -0.000002277 0.000000610 30 6 -0.000000215 -0.000001726 0.000000442 31 6 -0.000000430 -0.000003341 0.000000293 32 1 0.000000371 0.000002810 -0.000000676 33 1 0.000000335 0.000001839 0.000000822 34 1 0.000000112 0.000000985 -0.000000571 35 1 0.000000208 0.000001095 0.000001072 36 1 0.000000051 0.000000028 0.000000468 37 1 -0.000000248 -0.000001022 -0.000001385 38 1 -0.000000340 -0.000001912 -0.000001054 39 1 -0.000000467 -0.000002869 -0.000000681 40 1 -0.000000305 -0.000002410 0.000001085 41 1 -0.000000186 -0.000001448 0.000000710 42 1 0.000000158 0.000000814 0.000000466 43 1 0.000000080 0.000000764 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 160 DE= -1.53D-10 DEPred=-4.96D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 6.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00017 0.00175 0.00223 0.00320 0.00653 Eigenvalues --- 0.01072 0.01153 0.01464 0.01652 0.01747 Eigenvalues --- 0.01825 0.01854 0.01944 0.01983 0.01999 Eigenvalues --- 0.02089 0.02135 0.02158 0.02166 0.02196 Eigenvalues --- 0.02206 0.02217 0.02252 0.02274 0.02360 Eigenvalues --- 0.02547 0.02575 0.02715 0.02833 0.03002 Eigenvalues --- 0.03270 0.03625 0.03845 0.05107 0.05456 Eigenvalues --- 0.05803 0.05990 0.06393 0.06635 0.06834 Eigenvalues --- 0.07401 0.07968 0.09006 0.10237 0.11878 Eigenvalues --- 0.12919 0.13461 0.14941 0.15254 0.15490 Eigenvalues --- 0.15658 0.15858 0.15960 0.16005 0.16095 Eigenvalues --- 0.16419 0.17283 0.17928 0.18982 0.20546 Eigenvalues --- 0.21385 0.22224 0.22456 0.22807 0.23166 Eigenvalues --- 0.23979 0.24225 0.24498 0.24852 0.25330 Eigenvalues --- 0.25342 0.26014 0.26366 0.28036 0.28797 Eigenvalues --- 0.29816 0.30539 0.30750 0.31339 0.32222 Eigenvalues --- 0.32733 0.33741 0.34189 0.34487 0.34911 Eigenvalues --- 0.35087 0.35131 0.35275 0.35414 0.35440 Eigenvalues --- 0.35558 0.35642 0.35737 0.35932 0.36109 Eigenvalues --- 0.36194 0.36600 0.37394 0.38337 0.41155 Eigenvalues --- 0.41871 0.42606 0.43980 0.45915 0.46121 Eigenvalues --- 0.47231 0.47453 0.48264 0.48971 0.49437 Eigenvalues --- 0.50086 0.52204 0.52405 0.52793 0.53050 Eigenvalues --- 0.55209 0.55507 0.56642 0.61071 0.61252 Eigenvalues --- 0.64384 0.67390 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.69753216D-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: 0.71325 0.28675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 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0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.450947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646912 5.300944 7.296874 2 9 0 -1.111837 7.920910 3.842867 3 9 0 3.888556 9.620317 3.883642 4 8 0 3.115284 5.624538 4.903755 5 1 0 3.257217 5.387641 3.965618 6 7 0 5.256048 7.457432 0.950131 7 7 0 4.349312 6.053437 2.457862 8 7 0 4.951166 7.088684 3.082010 9 7 0 2.054263 7.542679 8.479327 10 7 0 -0.391003 9.413486 15.446518 11 6 0 4.555398 6.320512 1.180829 12 6 0 5.483290 7.914948 2.169712 13 6 0 4.939543 7.173725 4.534417 14 6 0 3.539836 6.927039 5.063275 15 6 0 2.419481 8.005375 4.927425 16 6 0 1.063620 7.509140 4.595357 17 6 0 0.117132 8.359838 4.155075 18 6 0 0.345526 9.791177 4.256626 19 6 0 1.633132 10.179877 4.202752 20 6 0 2.658702 9.344425 4.365313 21 6 0 3.075538 7.577840 6.296612 22 6 0 2.296274 6.917814 7.364830 23 6 0 1.009122 5.522560 8.872324 24 6 0 1.323792 6.765007 9.351212 25 6 0 0.953307 7.318349 10.667590 26 6 0 0.295911 6.536044 11.626659 27 6 0 -0.053057 7.070019 12.856726 28 6 0 0.257731 8.404731 13.144189 29 6 0 0.917484 9.195943 12.197641 30 6 0 1.260784 8.651241 10.969304 31 6 0 -0.101650 8.963453 14.419491 32 1 0 4.187265 5.673315 0.398029 33 1 0 6.011111 8.818745 2.437587 34 1 0 0.834578 6.458336 4.722740 35 1 0 -0.485980 10.427103 4.555318 36 1 0 3.702740 8.371890 6.689570 37 1 0 0.445169 4.733821 9.348252 38 1 0 0.056642 5.498984 11.418446 39 1 0 -0.561318 6.461144 13.595741 40 1 0 1.155888 10.228448 12.427080 41 1 0 1.771212 9.254588 10.228272 42 1 0 5.326029 8.148686 4.820265 43 1 0 5.584851 6.391814 4.943736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138588 0.000000 3 F 5.944081 5.281437 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701063 5.051847 4.280287 0.977940 0.000000 6 N 7.612979 7.009471 3.892761 4.855256 4.168036 7 N 5.593322 5.935473 3.868821 2.772936 1.977191 8 N 5.646166 6.166969 2.860230 2.972026 2.558080 9 N 2.567004 5.627079 5.366706 4.194013 5.144401 10 N 9.353224 11.721438 12.331160 11.738825 12.701496 11 C 6.848709 6.462606 4.317243 4.051973 3.211008 12 C 6.916546 6.804057 2.896380 4.281171 3.816800 13 C 4.688272 6.136426 2.741148 2.421634 2.518700 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677649 3.695079 2.419855 2.480542 2.911943 16 C 3.537591 2.338463 3.597759 2.802884 3.115958 17 C 4.644132 1.341826 3.985740 4.126900 4.327816 18 C 5.576639 2.406865 3.566703 5.044920 5.287132 19 C 5.777350 3.573137 2.345607 4.841415 5.065512 20 C 5.095833 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002564 4.685889 2.898315 3.849609 23 C 1.714040 5.962046 7.068925 4.493980 5.398880 24 C 2.543264 6.132721 6.680204 4.928487 5.885567 25 C 3.989077 7.155749 7.741879 6.384742 7.345207 26 C 4.700821 8.030382 9.076021 7.346914 8.293354 27 C 6.077128 9.115629 10.127022 8.682024 9.635358 28 C 6.764201 9.414053 10.020892 9.154225 10.116616 29 C 6.302428 8.691726 8.839114 8.413443 9.367162 30 C 4.986014 7.546444 7.619115 7.027872 7.980505 31 C 8.197751 10.675783 11.285270 10.585190 11.547809 32 H 7.361122 6.708135 5.274235 4.631749 3.697877 33 H 7.418479 7.315552 2.690507 4.966966 4.657390 34 H 2.936939 2.588789 4.475376 2.435079 2.754779 35 H 6.192162 2.679605 4.498735 6.012915 6.305192 36 H 3.745124 5.611350 3.076740 3.328991 4.064990 37 H 2.444170 6.549127 8.099180 5.260840 6.108015 38 H 4.422164 8.038686 9.404373 7.198073 8.111765 39 H 6.774812 9.876869 11.140315 9.474594 10.415032 40 H 7.130247 9.173660 8.990419 9.035244 9.972229 41 H 4.923398 7.131905 6.698599 6.582877 7.508816 42 H 5.270591 6.515621 2.260374 3.356439 3.554402 43 H 4.715359 6.956700 3.797953 2.586323 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613860 6.142410 0.000000 10 N 15.679941 14.229044 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412438 12 C 1.322247 2.198672 1.340954 7.190832 14.595428 13 C 3.609400 2.432180 1.454941 4.901355 12.349299 14 C 4.488280 2.864718 2.437908 3.775626 11.377418 15 C 4.915813 3.692296 3.264247 3.600484 10.978748 16 C 5.555789 4.181354 4.192852 4.008456 11.112612 17 C 6.123272 5.109929 5.112259 4.808262 11.351874 18 C 6.363372 5.765115 5.467642 5.080033 11.220463 19 C 5.578240 5.239254 4.671283 5.041951 11.450186 20 C 4.687261 4.162587 3.462748 4.531749 11.493414 21 C 5.775290 4.322303 3.753787 2.410081 9.955264 22 C 7.085182 5.388919 5.041845 1.300434 8.874881 23 C 9.194631 7.251484 7.177757 2.308169 7.766574 24 C 9.301626 7.561639 7.250207 1.377876 6.863506 25 C 10.628354 8.973989 8.577683 2.459862 5.388406 26 C 11.808478 10.036424 9.746170 3.743102 4.831444 27 C 13.042381 11.338019 10.981242 4.881170 3.508998 28 C 13.212706 11.681918 11.180687 5.072632 2.595989 29 C 12.179984 10.794261 10.188516 4.225092 3.509226 30 C 10.852241 9.419779 8.847029 2.838750 4.832686 31 C 14.573835 13.090448 12.553254 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168069 33 H 2.153095 3.226285 2.128820 7.334004 14.511135 34 H 5.897471 4.200830 4.476118 4.095776 11.190816 35 H 7.401838 6.848965 6.548147 5.492776 10.938678 36 H 6.015825 4.868329 4.027365 2.570662 9.722540 37 H 10.054404 8.028773 8.069397 3.351700 7.732224 38 H 11.851369 9.951206 9.796922 4.099463 5.634632 39 H 13.955135 12.179198 11.887802 5.847108 3.488654 40 H 12.498408 11.270048 10.563740 4.858517 3.489131 41 H 10.072623 8.790519 8.116175 2.463647 5.650709 42 H 3.932005 3.305298 2.070183 4.945749 12.132659 43 H 4.146388 2.796538 2.086435 5.127372 12.455912 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516484 0.000000 15 C 4.630107 4.123116 2.682687 1.560916 0.000000 16 C 5.026366 5.057857 3.890886 2.586393 1.481512 17 C 5.718671 5.738924 4.980604 3.820032 2.454176 18 C 6.263311 5.854235 5.294640 4.365499 2.817863 19 C 5.706694 4.907838 4.480994 3.867425 2.423212 20 C 4.783560 3.852580 3.153216 2.665953 1.471819 21 C 5.471937 4.789803 2.596758 1.469773 1.577298 22 C 6.610770 6.175808 3.881185 2.616044 2.671874 23 C 8.507167 8.406350 6.082104 4.783924 4.869878 24 C 8.797500 8.378409 6.036739 4.829441 4.723234 25 C 10.196537 9.648348 7.316201 6.184787 5.964156 26 C 11.282954 10.874012 8.501167 7.331707 7.179709 27 C 12.574824 12.065543 9.705547 8.582960 8.358358 28 C 12.881611 12.164930 9.877394 8.846296 8.505754 29 C 11.952935 11.092650 8.887706 7.932454 7.518609 30 C 10.587777 9.787978 7.558048 6.561107 6.185792 31 C 14.280595 13.503630 11.239726 10.244324 9.867792 32 H 1.080353 3.137429 4.463952 4.873963 5.392495 33 H 3.152731 1.080371 2.872463 4.071853 4.445297 34 H 5.138933 5.500019 4.171089 2.766599 2.224218 35 H 7.325760 6.901756 6.326232 5.358699 3.800649 36 H 5.939815 4.879372 2.758616 2.181505 2.210484 37 H 9.279998 9.329184 7.023214 5.722604 5.843345 38 H 11.212606 10.992019 8.604495 7.386486 7.348358 39 H 13.428723 13.007882 10.624257 9.478370 9.295672 40 H 12.381713 11.370677 9.270464 8.414757 7.923607 41 H 9.910435 8.972990 6.840197 5.934872 5.484502 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635679 3.734952 4.063664 3.638046 2.650375 22 C 3.088540 4.138916 4.660747 4.591247 3.875164 23 C 4.716133 5.576579 6.321876 6.624568 6.135219 24 C 4.820744 5.567706 6.005790 6.185763 5.770144 25 C 6.076230 6.648062 6.898168 7.102439 6.836084 26 C 7.139713 7.693032 8.057030 8.377355 8.136150 27 C 8.348055 8.798371 9.029136 9.349103 9.199493 28 C 8.633312 8.990325 8.995483 9.219120 9.149664 29 C 7.788541 8.125423 7.983806 8.086936 8.024914 30 C 6.478462 6.915676 6.870022 6.947057 6.785822 31 C 9.999324 10.284476 10.206317 10.434123 10.433177 32 H 5.544815 6.156200 6.826751 6.427178 5.617197 33 H 5.554160 6.156245 6.029376 4.912757 3.902705 34 H 1.082994 2.110138 3.400627 3.841608 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382291 3.706259 2.727271 37 H 5.538491 6.342294 7.177146 7.585971 7.140523 38 H 7.183960 7.806709 8.354522 8.744274 8.444218 39 H 9.205739 9.653575 9.956433 10.337932 10.192283 40 H 8.290901 8.543816 8.222178 8.238307 8.248154 41 H 5.939445 6.357694 6.162878 6.097714 5.930430 42 H 4.315986 5.255443 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539872 1.475228 0.000000 26 C 6.100907 4.723387 3.020295 2.507314 1.401422 27 C 7.285677 5.975236 4.404352 3.778542 2.422139 28 C 7.450712 6.306153 5.207718 4.267535 2.792418 29 C 6.488266 5.517879 4.955791 3.765195 2.422333 30 C 5.126361 4.131494 3.774825 2.485975 1.400776 31 C 8.831513 7.726766 6.621527 5.705480 4.230374 32 H 6.297336 7.325363 9.051906 9.463126 10.891671 33 H 5.004948 6.456878 8.791505 8.601570 9.775761 34 H 2.958423 3.054229 4.257369 4.664347 6.007908 35 H 4.882091 5.286720 6.702717 6.299747 7.006837 36 H 1.085501 2.132712 4.487613 3.914818 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945953 38 H 6.298299 4.843638 2.718550 2.735314 2.162841 39 H 8.231101 6.870126 5.065362 4.654246 3.406312 40 H 6.949347 6.155254 5.899425 4.635146 3.406688 41 H 4.468859 3.733028 4.043192 2.677205 2.147322 42 H 2.751395 4.143582 6.476990 6.201769 7.348562 43 H 3.087649 4.117415 6.093168 6.141802 7.421062 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915078 13.234435 13.614936 12.740927 11.365923 33 H 11.059533 12.181570 12.161583 11.015714 9.766466 34 H 6.925337 8.205107 8.662679 7.960873 6.634007 35 H 8.108980 8.964977 8.855044 7.867056 6.880704 36 H 6.273091 7.337214 7.316507 6.227003 4.935313 37 H 2.908852 4.244460 5.283924 5.315320 4.317315 38 H 1.084479 2.132800 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874155 3.393443 2.147255 1.083372 42 H 8.615666 9.730509 9.748893 8.657811 7.388468 43 H 8.523798 9.739680 9.983860 9.070092 7.753066 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451870 4.168926 0.000000 34 H 10.058783 5.528101 6.131064 0.000000 35 H 9.979573 7.856257 7.020241 4.186050 0.000000 36 H 8.635683 6.862985 4.858766 3.969441 5.130722 37 H 6.626180 9.746406 9.768500 4.951863 7.500180 38 H 4.586270 11.770388 11.275298 6.808673 8.466601 39 H 2.674212 14.048108 13.162808 8.982131 9.872373 40 H 2.674194 13.215013 11.196000 8.583347 8.043621 41 H 4.599858 10.737621 8.880398 6.245573 6.217082 42 H 11.057517 5.194268 2.568165 4.799993 6.248267 43 H 11.346345 4.809672 3.514609 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626454 2.241011 0.000000 39 H 8.338366 4.694446 2.459317 0.000000 40 H 6.546166 6.338393 4.959185 4.301993 0.000000 41 H 4.127029 4.792719 4.296606 4.958213 2.482295 42 H 2.485797 7.482430 8.850048 10.701291 8.920713 43 H 3.242063 6.968861 8.560380 10.613076 9.504520 41 42 43 41 H 0.000000 42 H 6.565537 0.000000 43 H 7.117979 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047963246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000077 0.000054 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2392 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2273 1516. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000000174 -0.000000958 2 9 0.000000256 0.000001467 -0.000000057 3 9 0.000000279 0.000001321 0.000001039 4 8 0.000000085 0.000000839 -0.000000891 5 1 0.000000130 0.000001286 -0.000000806 6 7 0.000000419 0.000002595 0.000000066 7 7 0.000000311 0.000001971 -0.000000572 8 7 0.000000297 0.000001622 -0.000000069 9 7 -0.000000124 -0.000000664 -0.000000099 10 7 -0.000000521 -0.000003662 0.000000653 11 6 0.000000289 0.000002380 -0.000000374 12 6 0.000000286 0.000001921 0.000000430 13 6 0.000000190 0.000000986 -0.000000047 14 6 0.000000088 0.000000599 -0.000000238 15 6 0.000000180 0.000000937 0.000000328 16 6 0.000000099 0.000001106 -0.000000171 17 6 0.000000232 0.000001212 0.000000179 18 6 0.000000204 0.000001256 0.000000863 19 6 0.000000314 0.000001198 0.000001094 20 6 0.000000148 0.000001095 0.000000728 21 6 0.000000003 0.000000322 0.000000048 22 6 0.000000008 -0.000000217 -0.000000242 23 6 -0.000000172 -0.000000860 -0.000000991 24 6 -0.000000211 -0.000001091 -0.000000407 25 6 -0.000000258 -0.000001598 -0.000000206 26 6 -0.000000366 -0.000002056 -0.000000586 27 6 -0.000000439 -0.000002552 -0.000000342 28 6 -0.000000391 -0.000002697 0.000000212 29 6 -0.000000289 -0.000002258 0.000000625 30 6 -0.000000220 -0.000001767 0.000000415 31 6 -0.000000471 -0.000003285 0.000000451 32 1 0.000000388 0.000002805 -0.000000720 33 1 0.000000326 0.000001849 0.000000820 34 1 0.000000115 0.000001013 -0.000000611 35 1 0.000000243 0.000001105 0.000001094 36 1 0.000000025 0.000000056 0.000000475 37 1 -0.000000239 -0.000001023 -0.000001389 38 1 -0.000000379 -0.000001906 -0.000001054 39 1 -0.000000496 -0.000002862 -0.000000700 40 1 -0.000000277 -0.000002415 0.000001095 41 1 -0.000000162 -0.000001454 0.000000717 42 1 0.000000155 0.000000833 0.000000481 43 1 0.000000084 0.000000767 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 153 161 DE= -1.18D-11 DEPred=-2.45D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00033 0.00187 0.00233 0.00294 0.00644 Eigenvalues --- 0.01095 0.01171 0.01461 0.01640 0.01737 Eigenvalues --- 0.01821 0.01844 0.01933 0.01975 0.01993 Eigenvalues --- 0.02088 0.02133 0.02156 0.02164 0.02190 Eigenvalues --- 0.02205 0.02216 0.02227 0.02276 0.02358 Eigenvalues --- 0.02531 0.02559 0.02738 0.02845 0.03043 Eigenvalues --- 0.03250 0.03648 0.03804 0.05152 0.05408 Eigenvalues --- 0.05799 0.05902 0.06381 0.06624 0.06919 Eigenvalues --- 0.07413 0.08013 0.09019 0.10289 0.11812 Eigenvalues --- 0.12857 0.13539 0.14913 0.15222 0.15435 Eigenvalues --- 0.15682 0.15856 0.15921 0.16002 0.16093 Eigenvalues --- 0.16332 0.17264 0.17860 0.18980 0.20603 Eigenvalues --- 0.21394 0.22219 0.22450 0.22792 0.23113 Eigenvalues --- 0.23955 0.24188 0.24512 0.24882 0.25279 Eigenvalues --- 0.25416 0.25956 0.26664 0.28039 0.28692 Eigenvalues --- 0.29846 0.30584 0.30638 0.31602 0.32252 Eigenvalues --- 0.32790 0.33547 0.34245 0.34454 0.34953 Eigenvalues --- 0.35090 0.35184 0.35301 0.35414 0.35458 Eigenvalues --- 0.35554 0.35676 0.35767 0.35942 0.36179 Eigenvalues --- 0.36371 0.36698 0.37696 0.39026 0.41608 Eigenvalues --- 0.41906 0.42632 0.43557 0.45911 0.46123 Eigenvalues --- 0.46789 0.47249 0.48240 0.48647 0.49454 Eigenvalues --- 0.50247 0.51918 0.52471 0.52654 0.52765 Eigenvalues --- 0.54119 0.55511 0.56623 0.60752 0.61689 Eigenvalues --- 0.64361 0.67540 1.29660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.63292437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18726 0.81274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 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-0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.972304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646945 5.300932 7.296885 2 9 0 -1.111843 7.920874 3.842880 3 9 0 3.888536 9.620323 3.883637 4 8 0 3.115300 5.624539 4.903758 5 1 0 3.257235 5.387640 3.965621 6 7 0 5.256034 7.457445 0.950125 7 7 0 4.349321 6.053442 2.457861 8 7 0 4.951165 7.088697 3.082005 9 7 0 2.054266 7.542679 8.479327 10 7 0 -0.391008 9.413499 15.446510 11 6 0 4.555400 6.320517 1.180827 12 6 0 5.483276 7.914966 2.169703 13 6 0 4.939545 7.173740 4.534412 14 6 0 3.539842 6.927043 5.063275 15 6 0 2.419478 8.005371 4.927427 16 6 0 1.063620 7.509123 4.595364 17 6 0 0.117123 8.359814 4.155084 18 6 0 0.345506 9.791154 4.256633 19 6 0 1.633109 10.179865 4.202753 20 6 0 2.658686 9.344422 4.365312 21 6 0 3.075543 7.577842 6.296612 22 6 0 2.296286 6.917811 7.364834 23 6 0 1.009150 5.522549 8.872333 24 6 0 1.323802 6.765004 9.351215 25 6 0 0.953310 7.318349 10.667589 26 6 0 0.295840 6.536070 11.626629 27 6 0 -0.053129 7.070048 12.856695 28 6 0 0.257729 8.404738 13.144185 29 6 0 0.917552 9.195925 12.197665 30 6 0 1.260853 8.651220 10.969330 31 6 0 -0.101654 8.963463 14.419485 32 1 0 4.187272 5.673313 0.398029 33 1 0 6.011085 8.818770 2.437576 34 1 0 0.834587 6.458318 4.722749 35 1 0 -0.486005 10.427073 4.555327 36 1 0 3.702739 8.371897 6.689567 37 1 0 0.445213 4.733803 9.348266 38 1 0 0.056511 5.499029 11.418394 39 1 0 -0.561447 6.461193 13.595687 40 1 0 1.156009 10.228414 12.427125 41 1 0 1.771336 9.254548 10.228319 42 1 0 5.326024 8.148705 4.820258 43 1 0 5.584861 6.391836 4.943731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826279 4.926191 4.195811 0.000000 5 H 3.701064 5.051849 4.280288 0.977940 0.000000 6 N 7.612979 7.009469 3.892761 4.855255 4.168034 7 N 5.593324 5.935478 3.868825 2.772936 1.977191 8 N 5.646166 6.166969 2.860232 2.972026 2.558079 9 N 2.567003 5.627070 5.366705 4.194014 5.144402 10 N 9.353226 11.721423 12.331152 11.738826 12.701497 11 C 6.848710 6.462608 4.317246 4.051973 3.211007 12 C 6.916546 6.804053 2.896378 4.281170 3.816799 13 C 4.688271 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960894 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480542 2.911945 16 C 3.537597 2.338463 3.597759 2.802884 3.115961 17 C 4.644139 1.341826 3.985740 4.126900 4.327818 18 C 5.576645 2.406865 3.566703 5.044920 5.287134 19 C 5.777355 3.573137 2.345607 4.841415 5.065514 20 C 5.095836 4.064026 1.349320 3.786284 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002563 4.685889 2.898316 3.849610 23 C 1.714040 5.962045 7.068925 4.493981 5.398881 24 C 2.543265 6.132712 6.680203 4.928489 5.885568 25 C 3.989078 7.155735 7.741876 6.384744 7.345208 26 C 4.700822 8.030318 9.076013 7.346921 8.293359 27 C 6.077129 9.115571 10.127013 8.682030 9.635362 28 C 6.764203 9.414039 10.020886 9.154227 10.116618 29 C 6.302429 8.691756 8.839113 8.413440 9.367160 30 C 4.986015 7.546481 7.619115 7.027869 7.980503 31 C 8.197753 10.675769 11.285263 10.585191 11.547810 32 H 7.361124 6.708140 5.274239 4.631748 3.697876 33 H 7.418477 7.315545 2.690501 4.966965 4.657389 34 H 2.936945 2.588789 4.475376 2.435078 2.754781 35 H 6.192167 2.679605 4.498735 6.012914 6.305195 36 H 3.745123 5.611350 3.076741 3.328991 4.064991 37 H 2.444169 6.549132 8.099181 5.260840 6.108015 38 H 4.422166 8.038582 9.404363 7.198086 8.111774 39 H 6.774813 9.876783 11.140303 9.474603 10.415038 40 H 7.130249 9.173720 8.990420 9.035239 9.972226 41 H 4.923399 7.131987 6.698606 6.582869 7.508812 42 H 5.270590 6.515620 2.260374 3.356439 3.554402 43 H 4.715357 6.956700 3.797953 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613861 6.142411 0.000000 10 N 15.679937 14.229045 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901358 12.349299 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915812 3.692300 3.264247 3.600480 10.978741 16 C 5.555787 4.181358 4.192853 4.008450 11.112604 17 C 6.123270 5.109933 5.112259 4.808254 11.351861 18 C 6.363370 5.765120 5.467643 5.080025 11.220447 19 C 5.578239 5.239258 4.671284 5.041945 11.450172 20 C 4.687260 4.162591 3.462749 4.531746 11.493404 21 C 5.775289 4.322305 3.753787 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766577 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973991 8.577684 2.459861 5.388407 26 C 11.808480 10.036431 9.746181 3.743105 4.831444 27 C 13.042381 11.338025 10.981251 4.881172 3.508998 28 C 13.212703 11.681920 11.180687 5.072631 2.595989 29 C 12.179979 10.794259 10.188508 4.225089 3.509225 30 C 10.852237 9.419777 8.847020 2.838746 4.832686 31 C 14.573832 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168068 33 H 2.153095 3.226285 2.128820 7.334002 14.511129 34 H 5.897469 4.200833 4.476118 4.095771 11.190810 35 H 7.401837 6.848970 6.548148 5.492767 10.938658 36 H 6.015825 4.868331 4.027366 2.570663 9.722538 37 H 10.054403 8.028773 8.069397 3.351700 7.732231 38 H 11.851376 9.951219 9.796942 4.099469 5.634631 39 H 13.955137 12.179207 11.887815 5.847110 3.488654 40 H 12.498400 11.270042 10.563725 4.858512 3.489131 41 H 10.072616 8.790513 8.116159 2.463639 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132658 43 H 4.146389 2.796537 2.086435 5.127376 12.455916 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123114 2.682687 1.560916 0.000000 16 C 5.026367 5.057854 3.890885 2.586393 1.481512 17 C 5.718674 5.738921 4.980604 3.820032 2.454177 18 C 6.263315 5.854232 5.294640 4.365500 2.817863 19 C 5.706697 4.907835 4.480994 3.867425 2.423212 20 C 4.783563 3.852577 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469773 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507168 8.406349 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036741 4.829443 4.723231 25 C 10.196537 9.648347 7.316204 6.184788 5.964152 26 C 11.282956 10.874019 8.501186 7.331714 7.179693 27 C 12.574825 12.065548 9.705562 8.582965 8.358343 28 C 12.881611 12.164928 9.877396 8.846296 8.505749 29 C 11.952934 11.092641 8.887694 7.932449 7.518614 30 C 10.587776 9.787970 7.558035 6.561102 6.185800 31 C 14.280595 13.503627 11.239727 10.244324 9.867786 32 H 1.080353 3.137429 4.463951 4.873964 5.392498 33 H 3.152731 1.080371 2.872463 4.071851 4.445292 34 H 5.138934 5.500016 4.171089 2.766598 2.224218 35 H 7.325764 6.901753 6.326232 5.358700 3.800649 36 H 5.939816 4.879372 2.758616 2.181506 2.210483 37 H 9.279998 9.329183 7.023212 5.722603 5.843347 38 H 11.212610 10.992034 8.604527 7.386499 7.348334 39 H 13.428725 13.007891 10.624280 9.478377 9.295651 40 H 12.381710 11.370663 9.270442 8.414749 7.923619 41 H 9.910432 8.972974 6.840167 5.934861 5.484523 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063664 3.638047 2.650376 22 C 3.088540 4.138915 4.660746 4.591247 3.875164 23 C 4.716133 5.576578 6.321875 6.624567 6.135219 24 C 4.820739 5.567698 6.005782 6.185758 5.770141 25 C 6.076223 6.648051 6.898156 7.102429 6.836078 26 C 7.139679 7.692982 8.056978 8.377318 8.136129 27 C 8.348024 8.798325 9.029086 9.349068 9.199472 28 C 8.633303 8.990313 8.995468 9.219108 9.149656 29 C 7.788557 8.125446 7.983829 8.086951 8.024920 30 C 6.478482 6.915706 6.870052 6.947078 6.785832 31 C 9.999316 10.284463 10.206302 10.434110 10.433168 32 H 5.544819 6.156204 6.826756 6.427183 5.617201 33 H 5.554155 6.156238 6.029369 4.912750 3.902699 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382291 3.706260 2.727272 37 H 5.538494 6.342298 7.177150 7.585974 7.140525 38 H 7.183905 7.806628 8.354441 8.744219 8.444189 39 H 9.205695 9.653507 9.956362 10.337882 10.192256 40 H 8.290932 8.543864 8.222229 8.238341 8.248169 41 H 5.939491 6.357764 6.162952 6.097767 5.930457 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778543 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325365 9.051907 9.463127 10.891672 33 H 5.004945 6.456876 8.791504 8.601569 9.775760 34 H 2.958423 3.054228 4.257369 4.664342 6.007901 35 H 4.882091 5.286718 6.702715 6.299737 7.006821 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298307 4.843645 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635147 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476991 6.201772 7.348565 43 H 3.087649 4.117416 6.093169 6.141807 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614936 12.740929 11.365925 33 H 11.059541 12.181575 12.161580 11.015701 9.766453 34 H 6.925305 8.205080 8.662673 7.960888 6.634026 35 H 8.108915 8.964916 8.855025 7.867085 6.880742 36 H 6.273101 7.337221 7.316506 6.226992 4.935301 37 H 2.908851 4.244462 5.283930 5.315328 4.317323 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615685 9.730525 9.748894 8.657796 7.388452 43 H 8.523830 9.739708 9.983865 9.070074 7.753045 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058777 5.528103 6.131059 0.000000 35 H 9.979554 7.856263 7.020234 4.186050 0.000000 36 H 8.635681 6.862986 4.858765 3.969440 5.130722 37 H 6.626186 9.746406 9.768498 4.951866 7.500184 38 H 4.586269 11.770387 11.275316 6.808620 8.466501 39 H 2.674212 14.048105 13.162819 8.982090 9.872285 40 H 2.674194 13.215016 11.195979 8.583376 8.043686 41 H 4.599858 10.737625 8.880375 6.245615 6.217174 42 H 11.057517 5.194269 2.568165 4.799992 6.248266 43 H 11.346349 4.809671 3.514611 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626474 2.241002 0.000000 39 H 8.338379 4.694446 2.459316 0.000000 40 H 6.546148 6.338403 4.959185 4.301993 0.000000 41 H 4.127003 4.792727 4.296606 4.958212 2.482295 42 H 2.485797 7.482429 8.850082 10.701316 8.920686 43 H 3.242063 6.968859 8.560434 10.613117 9.504486 41 42 43 41 H 0.000000 42 H 6.565503 0.000000 43 H 7.117933 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048073218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000061 -0.000044 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3227 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1907 11. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000138 -0.000001049 2 9 0.000000245 0.000001465 -0.000000081 3 9 0.000000252 0.000001269 0.000001040 4 8 0.000000066 0.000000819 -0.000000770 5 1 0.000000132 0.000001276 -0.000000910 6 7 0.000000401 0.000002528 0.000000175 7 7 0.000000250 0.000001901 -0.000000542 8 7 0.000000250 0.000001602 -0.000000036 9 7 -0.000000142 -0.000000680 -0.000000011 10 7 -0.000000533 -0.000003693 0.000000649 11 6 0.000000342 0.000002466 -0.000000415 12 6 0.000000327 0.000002004 0.000000361 13 6 0.000000168 0.000000951 -0.000000004 14 6 0.000000115 0.000000816 -0.000000218 15 6 0.000000117 0.000000841 0.000000221 16 6 0.000000129 0.000001044 -0.000000123 17 6 0.000000191 0.000001223 0.000000218 18 6 0.000000207 0.000001250 0.000000844 19 6 0.000000312 0.000001152 0.000001129 20 6 0.000000261 0.000001179 0.000000729 21 6 0.000000027 0.000000233 0.000000116 22 6 -0.000000036 -0.000000239 -0.000000326 23 6 -0.000000200 -0.000000788 -0.000000974 24 6 -0.000000180 -0.000001081 -0.000000390 25 6 -0.000000258 -0.000001628 -0.000000225 26 6 -0.000000327 -0.000002020 -0.000000587 27 6 -0.000000407 -0.000002568 -0.000000394 28 6 -0.000000398 -0.000002684 0.000000242 29 6 -0.000000315 -0.000002301 0.000000607 30 6 -0.000000265 -0.000001762 0.000000421 31 6 -0.000000443 -0.000003228 0.000000433 32 1 0.000000386 0.000002804 -0.000000711 33 1 0.000000338 0.000001846 0.000000795 34 1 0.000000115 0.000001018 -0.000000590 35 1 0.000000227 0.000001130 0.000001082 36 1 0.000000045 0.000000065 0.000000444 37 1 -0.000000250 -0.000001026 -0.000001376 38 1 -0.000000358 -0.000001930 -0.000001060 39 1 -0.000000478 -0.000002874 -0.000000676 40 1 -0.000000299 -0.000002401 0.000001091 41 1 -0.000000176 -0.000001446 0.000000705 42 1 0.000000164 0.000000842 0.000000462 43 1 0.000000088 0.000000762 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000016 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 162 DE= -9.55D-12 DEPred=-1.97D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00015 0.00163 0.00234 0.00327 0.00582 Eigenvalues --- 0.01008 0.01188 0.01484 0.01647 0.01754 Eigenvalues --- 0.01825 0.01865 0.01941 0.01976 0.01995 Eigenvalues --- 0.02087 0.02125 0.02155 0.02168 0.02194 Eigenvalues --- 0.02205 0.02216 0.02250 0.02253 0.02348 Eigenvalues --- 0.02546 0.02570 0.02744 0.02825 0.03076 Eigenvalues --- 0.03194 0.03641 0.03835 0.05146 0.05411 Eigenvalues --- 0.05837 0.05988 0.06393 0.06630 0.06921 Eigenvalues --- 0.07405 0.07926 0.09029 0.10348 0.11975 Eigenvalues --- 0.12865 0.13639 0.14840 0.15245 0.15459 Eigenvalues --- 0.15694 0.15843 0.15976 0.16008 0.16091 Eigenvalues --- 0.16457 0.17243 0.18041 0.19082 0.20599 Eigenvalues --- 0.21412 0.22228 0.22427 0.22831 0.23141 Eigenvalues --- 0.23994 0.24258 0.24485 0.24853 0.25313 Eigenvalues --- 0.25424 0.26046 0.26547 0.28028 0.28783 Eigenvalues --- 0.29743 0.30457 0.30774 0.31600 0.32289 Eigenvalues --- 0.32709 0.33684 0.34237 0.34474 0.34886 Eigenvalues --- 0.35110 0.35133 0.35268 0.35403 0.35432 Eigenvalues --- 0.35541 0.35624 0.35758 0.35934 0.36107 Eigenvalues --- 0.36216 0.36592 0.37508 0.39029 0.40806 Eigenvalues --- 0.41973 0.42606 0.43874 0.45907 0.46063 Eigenvalues --- 0.47163 0.47577 0.48199 0.49001 0.49587 Eigenvalues --- 0.50104 0.52114 0.52316 0.52592 0.53346 Eigenvalues --- 0.55224 0.55608 0.56665 0.60954 0.61180 Eigenvalues --- 0.64282 0.67354 1.29765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.59956144D-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: 0.60867 0.39133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 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0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.326021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646932 5.300935 7.296882 2 9 0 -1.111839 7.920889 3.842870 3 9 0 3.888545 9.620321 3.883643 4 8 0 3.115293 5.624538 4.903756 5 1 0 3.257227 5.387640 3.965619 6 7 0 5.256039 7.457443 0.950128 7 7 0 4.349318 6.053441 2.457860 8 7 0 4.951165 7.088692 3.082007 9 7 0 2.054263 7.542678 8.479327 10 7 0 -0.391005 9.413496 15.446513 11 6 0 4.555399 6.320517 1.180827 12 6 0 5.483281 7.914960 2.169708 13 6 0 4.939544 7.173733 4.534415 14 6 0 3.539839 6.927040 5.063275 15 6 0 2.419479 8.005372 4.927427 16 6 0 1.063621 7.509130 4.595360 17 6 0 0.117127 8.359824 4.155078 18 6 0 0.345514 9.791163 4.256629 19 6 0 1.633119 10.179870 4.202752 20 6 0 2.658693 9.344423 4.365313 21 6 0 3.075540 7.577840 6.296612 22 6 0 2.296281 6.917811 7.364833 23 6 0 1.009139 5.522552 8.872331 24 6 0 1.323798 6.765004 9.351214 25 6 0 0.953308 7.318349 10.667590 26 6 0 0.295869 6.536059 11.626642 27 6 0 -0.053100 7.070037 12.856708 28 6 0 0.257730 8.404736 13.144187 29 6 0 0.917525 9.195932 12.197654 30 6 0 1.260825 8.651228 10.969319 31 6 0 -0.101652 8.963460 14.419487 32 1 0 4.187269 5.673317 0.398028 33 1 0 6.011094 8.818762 2.437582 34 1 0 0.834583 6.458325 4.722743 35 1 0 -0.485995 10.427085 4.555322 36 1 0 3.702739 8.371893 6.689569 37 1 0 0.445196 4.733809 9.348262 38 1 0 0.056564 5.499010 11.418417 39 1 0 -0.561394 6.461174 13.595710 40 1 0 1.155960 10.228428 12.427106 41 1 0 1.771285 9.254564 10.228299 42 1 0 5.326026 8.148696 4.820262 43 1 0 5.584856 6.391825 4.943733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138596 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826279 4.926191 4.195812 0.000000 5 H 3.701065 5.051847 4.280289 0.977940 0.000000 6 N 7.612980 7.009466 3.892761 4.855256 4.168036 7 N 5.593325 5.935474 3.868824 2.772937 1.977192 8 N 5.646167 6.166967 2.860232 2.972027 2.558080 9 N 2.567004 5.627076 5.366703 4.194014 5.144402 10 N 9.353225 11.721433 12.331151 11.738826 12.701497 11 C 6.848712 6.462604 4.317246 4.051974 3.211009 12 C 6.916546 6.804051 2.896379 4.281171 3.816800 13 C 4.688272 6.136425 2.741148 2.421634 2.518699 14 C 3.349077 4.910726 2.960893 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480542 2.911944 16 C 3.537598 2.338463 3.597759 2.802883 3.115959 17 C 4.644140 1.341826 3.985740 4.126900 4.327817 18 C 5.576646 2.406865 3.566704 5.044920 5.287133 19 C 5.777355 3.573137 2.345607 4.841415 5.065513 20 C 5.095836 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865458 3.264219 2.399379 3.203672 22 C 1.743720 5.002566 4.685888 2.898316 3.849609 23 C 1.714040 5.962050 7.068925 4.493981 5.398881 24 C 2.543265 6.132719 6.680202 4.928489 5.885568 25 C 3.989078 7.155745 7.741875 6.384743 7.345208 26 C 4.700822 8.030349 9.076014 7.346919 8.293358 27 C 6.077129 9.115600 10.127014 8.682029 9.635361 28 C 6.764202 9.414049 10.020885 9.154226 10.116618 29 C 6.302429 8.691747 8.839110 8.413441 9.367161 30 C 4.986014 7.546470 7.619112 7.027870 7.980504 31 C 8.197752 10.675779 11.285263 10.585191 11.547810 32 H 7.361126 6.708135 5.274239 4.631749 3.697878 33 H 7.418478 7.315545 2.690502 4.966965 4.657390 34 H 2.936946 2.588789 4.475376 2.435078 2.754779 35 H 6.192167 2.679606 4.498735 6.012914 6.305193 36 H 3.745124 5.611351 3.076738 3.328991 4.064990 37 H 2.444169 6.549136 8.099180 5.260841 6.108016 38 H 4.422166 8.038630 9.404366 7.198082 8.111772 39 H 6.774813 9.876823 11.140306 9.474600 10.415037 40 H 7.130248 9.173698 8.990416 9.035241 9.972227 41 H 4.923398 7.131956 6.698599 6.582872 7.508814 42 H 5.270590 6.515620 2.260373 3.356439 3.554402 43 H 4.715358 6.956699 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142410 0.000000 10 N 15.679937 14.229045 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190831 14.595424 13 C 3.609401 2.432180 1.454941 4.901357 12.349299 14 C 4.488279 2.864719 2.437908 3.775627 11.377417 15 C 4.915812 3.692299 3.264247 3.600481 10.978743 16 C 5.555786 4.181356 4.192852 4.008454 11.112608 17 C 6.123268 5.109930 5.112257 4.808259 11.351869 18 C 6.363368 5.765117 5.467641 5.080029 11.220455 19 C 5.578237 5.239256 4.671282 5.041947 11.450177 20 C 4.687259 4.162590 3.462748 4.531747 11.493407 21 C 5.775289 4.322305 3.753787 2.410080 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251487 7.177758 2.308169 7.766577 24 C 9.301626 7.561641 7.250208 1.377876 6.863507 25 C 10.628354 8.973992 8.577684 2.459861 5.388407 26 C 11.808480 10.036430 9.746177 3.743103 4.831444 27 C 13.042381 11.338024 10.981247 4.881171 3.508998 28 C 13.212703 11.681920 11.180687 5.072631 2.595989 29 C 12.179980 10.794260 10.188510 4.225090 3.509226 30 C 10.852237 9.419778 8.847023 2.838748 4.832686 31 C 14.573832 13.090449 12.553253 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564557 16.168069 33 H 2.153095 3.226285 2.128820 7.334002 14.511129 34 H 5.897469 4.200832 4.476117 4.095774 11.190815 35 H 7.401834 6.848967 6.548147 5.492771 10.938667 36 H 6.015825 4.868330 4.027366 2.570662 9.722538 37 H 10.054405 8.028775 8.069398 3.351700 7.732229 38 H 11.851374 9.951216 9.796935 4.099467 5.634631 39 H 13.955136 12.179205 11.887810 5.847109 3.488654 40 H 12.498401 11.270045 10.563730 4.858514 3.489131 41 H 10.072617 8.790515 8.116165 2.463642 5.650709 42 H 3.932006 3.305298 2.070183 4.945750 12.132657 43 H 4.146389 2.796537 2.086435 5.127375 12.455914 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630108 4.123114 2.682687 1.560916 0.000000 16 C 5.026365 5.057854 3.890885 2.586393 1.481512 17 C 5.718671 5.738920 4.980603 3.820032 2.454177 18 C 6.263311 5.854231 5.294640 4.365499 2.817863 19 C 5.706694 4.907834 4.480994 3.867425 2.423212 20 C 4.783561 3.852576 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507170 8.406350 6.082105 4.783924 4.869879 24 C 8.797502 8.378409 6.036741 4.829442 4.723232 25 C 10.196538 9.648347 7.316203 6.184788 5.964153 26 C 11.282956 10.874016 8.501178 7.331711 7.179699 27 C 12.574826 12.065545 9.705556 8.582963 8.358349 28 C 12.881611 12.164927 9.877395 8.846296 8.505750 29 C 11.952934 11.092643 8.887698 7.932451 7.518611 30 C 10.587776 9.787972 7.558040 6.561104 6.185796 31 C 14.280595 13.503626 11.239726 10.244324 9.867788 32 H 1.080353 3.137429 4.463952 4.873964 5.392497 33 H 3.152731 1.080371 2.872463 4.071852 4.445293 34 H 5.138933 5.500015 4.171089 2.766598 2.224218 35 H 7.325760 6.901751 6.326231 5.358699 3.800649 36 H 5.939815 4.879371 2.758616 2.181506 2.210483 37 H 9.280000 9.329184 7.023213 5.722604 5.843347 38 H 11.212610 10.992028 8.604515 7.386494 7.348344 39 H 13.428725 13.007887 10.624271 9.478375 9.295659 40 H 12.381710 11.370666 9.270450 8.414751 7.923613 41 H 9.910432 8.972979 6.840179 5.934865 5.484513 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635679 3.734953 4.063665 3.638047 2.650375 22 C 3.088541 4.138917 4.660748 4.591248 3.875165 23 C 4.716136 5.576582 6.321878 6.624569 6.135220 24 C 4.820743 5.567704 6.005787 6.185761 5.770143 25 C 6.076227 6.648058 6.898163 7.102434 6.836080 26 C 7.139694 7.693005 8.057001 8.377334 8.136138 27 C 8.348038 8.798346 9.029108 9.349083 9.199480 28 C 8.633308 8.990320 8.995475 9.219113 9.149658 29 C 7.788551 8.125438 7.983820 8.086944 8.024916 30 C 6.478475 6.915695 6.870041 6.947069 6.785827 31 C 9.999321 10.284470 10.206309 10.434115 10.433170 32 H 5.544816 6.156200 6.826752 6.427179 5.617199 33 H 5.554155 6.156238 6.029369 4.912750 3.902700 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390945 4.382292 3.706260 2.727271 37 H 5.538496 6.342301 7.177152 7.585975 7.140526 38 H 7.183930 7.806664 8.354477 8.744243 8.444201 39 H 9.205715 9.653538 9.956392 10.337903 10.192267 40 H 8.290920 8.543845 8.222209 8.238326 8.248161 41 H 5.939472 6.357736 6.162922 6.097745 5.930444 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670257 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020295 2.507315 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488263 5.517878 4.955794 3.765195 2.422334 30 C 5.126358 4.131492 3.774827 2.485975 1.400776 31 C 8.831511 7.726766 6.621529 5.705481 4.230375 32 H 6.297337 7.325365 9.051909 9.463128 10.891673 33 H 5.004945 6.456876 8.791504 8.601568 9.775759 34 H 2.958423 3.054230 4.257372 4.664346 6.007906 35 H 4.882091 5.286720 6.702718 6.299743 7.006829 36 H 1.085501 2.132711 4.487613 3.914819 4.949138 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298304 4.843642 2.718549 2.735315 2.162842 39 H 8.231103 6.870128 5.065362 4.654246 3.406312 40 H 6.949342 6.155252 5.899428 4.635146 3.406689 41 H 4.468853 3.733025 4.043195 2.677205 2.147322 42 H 2.751395 4.143582 6.476990 6.201771 7.348563 43 H 3.087650 4.117416 6.093169 6.141805 7.421066 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915079 13.234435 13.614937 12.740928 11.365924 33 H 11.059537 12.181571 12.161579 11.015703 9.766456 34 H 6.925321 8.205094 8.662678 7.960884 6.634020 35 H 8.108943 8.964942 8.855034 7.867074 6.880727 36 H 6.273096 7.337218 7.316506 6.226995 4.935305 37 H 2.908852 4.244462 5.283928 5.315325 4.317320 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083372 42 H 8.615677 9.730517 9.748892 8.657800 7.388458 43 H 8.523818 9.739697 9.983863 9.070082 7.753054 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451864 4.168926 0.000000 34 H 10.058781 5.528102 6.131059 0.000000 35 H 9.979563 7.856259 7.020234 4.186049 0.000000 36 H 8.635681 6.862986 4.858764 3.969441 5.130722 37 H 6.626184 9.746409 9.768498 4.951869 7.500186 38 H 4.586270 11.770390 11.275308 6.808645 8.466544 39 H 2.674212 14.048108 13.162813 8.982110 9.872322 40 H 2.674194 13.215014 11.195984 8.583365 8.043659 41 H 4.599858 10.737623 8.880382 6.245599 6.217137 42 H 11.057516 5.194269 2.568165 4.799992 6.248267 43 H 11.346348 4.809671 3.514611 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626466 2.241006 0.000000 39 H 8.338373 4.694446 2.459316 0.000000 40 H 6.546154 6.338399 4.959185 4.301993 0.000000 41 H 4.127013 4.792724 4.296606 4.958213 2.482295 42 H 2.485797 7.482429 8.850068 10.701305 8.920696 43 H 3.242064 6.968859 8.560413 10.613101 9.504500 41 42 43 41 H 0.000000 42 H 6.565516 0.000000 43 H 7.117952 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4046897301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000024 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000160 -0.000001043 2 9 0.000000256 0.000001453 -0.000000054 3 9 0.000000334 0.000001294 0.000000967 4 8 0.000000063 0.000000849 -0.000000795 5 1 0.000000135 0.000001262 -0.000000909 6 7 0.000000389 0.000002529 0.000000120 7 7 0.000000275 0.000001910 -0.000000512 8 7 0.000000212 0.000001556 -0.000000018 9 7 -0.000000093 -0.000000673 -0.000000037 10 7 -0.000000503 -0.000003717 0.000000566 11 6 0.000000355 0.000002448 -0.000000384 12 6 0.000000324 0.000002018 0.000000389 13 6 0.000000162 0.000000967 -0.000000027 14 6 0.000000126 0.000000822 -0.000000163 15 6 0.000000141 0.000000783 0.000000177 16 6 0.000000117 0.000001061 -0.000000133 17 6 0.000000196 0.000001379 0.000000187 18 6 0.000000247 0.000001143 0.000000875 19 6 0.000000104 0.000001301 0.000001090 20 6 0.000000250 0.000001059 0.000000893 21 6 0.000000062 0.000000229 0.000000054 22 6 -0.000000084 -0.000000185 -0.000000269 23 6 -0.000000194 -0.000000877 -0.000000994 24 6 -0.000000183 -0.000001028 -0.000000463 25 6 -0.000000273 -0.000001627 -0.000000172 26 6 -0.000000375 -0.000002016 -0.000000601 27 6 -0.000000472 -0.000002706 -0.000000457 28 6 -0.000000367 -0.000002743 0.000000132 29 6 -0.000000205 -0.000002233 0.000000529 30 6 -0.000000204 -0.000001773 0.000000390 31 6 -0.000000547 -0.000003110 0.000000750 32 1 0.000000375 0.000002813 -0.000000709 33 1 0.000000348 0.000001872 0.000000797 34 1 0.000000119 0.000000987 -0.000000573 35 1 0.000000286 0.000001092 0.000001050 36 1 0.000000043 0.000000050 0.000000438 37 1 -0.000000243 -0.000001017 -0.000001371 38 1 -0.000000398 -0.000001899 -0.000001076 39 1 -0.000000530 -0.000002847 -0.000000669 40 1 -0.000000262 -0.000002392 0.000001134 41 1 -0.000000145 -0.000001468 0.000000732 42 1 0.000000158 0.000000823 0.000000459 43 1 0.000000084 0.000000771 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000052 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 163 DE= 2.55D-11 DEPred=-6.33D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00027 0.00128 0.00229 0.00276 0.00500 Eigenvalues --- 0.00960 0.01191 0.01415 0.01567 0.01735 Eigenvalues --- 0.01787 0.01825 0.01845 0.01937 0.01988 Eigenvalues --- 0.02083 0.02122 0.02144 0.02167 0.02180 Eigenvalues --- 0.02201 0.02208 0.02233 0.02261 0.02355 Eigenvalues --- 0.02458 0.02553 0.02721 0.02835 0.03097 Eigenvalues --- 0.03192 0.03570 0.03641 0.04977 0.05421 Eigenvalues --- 0.05625 0.05858 0.06265 0.06610 0.06935 Eigenvalues --- 0.07415 0.07972 0.08996 0.10367 0.11738 Eigenvalues --- 0.12797 0.13638 0.14418 0.15126 0.15361 Eigenvalues --- 0.15674 0.15815 0.15890 0.16001 0.16090 Eigenvalues --- 0.16255 0.17158 0.17568 0.18561 0.20561 Eigenvalues --- 0.21366 0.22046 0.22257 0.22629 0.22803 Eigenvalues --- 0.23814 0.24154 0.24498 0.24866 0.25140 Eigenvalues --- 0.25401 0.25968 0.26607 0.27673 0.28286 Eigenvalues --- 0.29721 0.30085 0.30799 0.31562 0.32127 Eigenvalues --- 0.32687 0.33085 0.34265 0.34417 0.34780 Eigenvalues --- 0.34983 0.35166 0.35258 0.35386 0.35434 Eigenvalues --- 0.35496 0.35599 0.35779 0.35943 0.36155 Eigenvalues --- 0.36190 0.36839 0.37737 0.39241 0.39798 Eigenvalues --- 0.41884 0.42588 0.42796 0.45470 0.45908 Eigenvalues --- 0.46248 0.47137 0.47952 0.48381 0.49423 Eigenvalues --- 0.50455 0.51314 0.52372 0.52430 0.53219 Eigenvalues --- 0.53867 0.55421 0.56684 0.60500 0.62126 Eigenvalues --- 0.64485 0.67580 1.29526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.24411813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20211 0.79789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.998574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646943 5.300932 7.296885 2 9 0 -1.111842 7.920877 3.842880 3 9 0 3.888538 9.620322 3.883637 4 8 0 3.115300 5.624538 4.903758 5 1 0 3.257233 5.387640 3.965621 6 7 0 5.256035 7.457446 0.950125 7 7 0 4.349319 6.053443 2.457860 8 7 0 4.951165 7.088696 3.082005 9 7 0 2.054266 7.542678 8.479327 10 7 0 -0.391010 9.413499 15.446509 11 6 0 4.555398 6.320519 1.180826 12 6 0 5.483278 7.914965 2.169704 13 6 0 4.939545 7.173738 4.534412 14 6 0 3.539842 6.927042 5.063275 15 6 0 2.419479 8.005370 4.927427 16 6 0 1.063621 7.509124 4.595364 17 6 0 0.117124 8.359815 4.155085 18 6 0 0.345507 9.791155 4.256635 19 6 0 1.633111 10.179865 4.202755 20 6 0 2.658687 9.344421 4.365313 21 6 0 3.075543 7.577841 6.296612 22 6 0 2.296286 6.917811 7.364833 23 6 0 1.009148 5.522550 8.872333 24 6 0 1.323802 6.765004 9.351214 25 6 0 0.953309 7.318349 10.667589 26 6 0 0.295846 6.536068 11.626631 27 6 0 -0.053124 7.070046 12.856697 28 6 0 0.257728 8.404738 13.144184 29 6 0 0.917546 9.195927 12.197662 30 6 0 1.260847 8.651222 10.969327 31 6 0 -0.101655 8.963464 14.419484 32 1 0 4.187268 5.673317 0.398028 33 1 0 6.011090 8.818767 2.437577 34 1 0 0.834587 6.458318 4.722747 35 1 0 -0.486002 10.427075 4.555331 36 1 0 3.702740 8.371896 6.689568 37 1 0 0.445210 4.733804 9.348265 38 1 0 0.056522 5.499025 11.418399 39 1 0 -0.561437 6.461190 13.595691 40 1 0 1.155998 10.228417 12.427119 41 1 0 1.771325 9.254551 10.228314 42 1 0 5.326025 8.148703 4.820258 43 1 0 5.584861 6.391833 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701064 5.051848 4.280288 0.977940 0.000000 6 N 7.612980 7.009470 3.892760 4.855256 4.168036 7 N 5.593324 5.935476 3.868822 2.772937 1.977192 8 N 5.646166 6.166969 2.860231 2.972027 2.558080 9 N 2.567003 5.627070 5.366705 4.194014 5.144402 10 N 9.353226 11.721422 12.331152 11.738826 12.701497 11 C 6.848711 6.462607 4.317244 4.051974 3.211008 12 C 6.916546 6.804055 2.896378 4.281171 3.816800 13 C 4.688271 6.136426 2.741149 2.421634 2.518700 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480542 2.911943 16 C 3.537597 2.338463 3.597759 2.802884 3.115959 17 C 4.644138 1.341826 3.985740 4.126901 4.327817 18 C 5.576644 2.406866 3.566704 5.044920 5.287133 19 C 5.777354 3.573137 2.345608 4.841415 5.065513 20 C 5.095836 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865457 3.264220 2.399379 3.203672 22 C 1.743720 5.002563 4.685889 2.898315 3.849609 23 C 1.714040 5.962044 7.068925 4.493981 5.398881 24 C 2.543265 6.132711 6.680203 4.928488 5.885568 25 C 3.989078 7.155734 7.741876 6.384743 7.345208 26 C 4.700822 8.030322 9.076013 7.346920 8.293358 27 C 6.077129 9.115574 10.127013 8.682030 9.635361 28 C 6.764203 9.414037 10.020886 9.154226 10.116617 29 C 6.302429 8.691751 8.839112 8.413440 9.367160 30 C 4.986014 7.546476 7.619115 7.027869 7.980503 31 C 8.197753 10.675767 11.285263 10.585191 11.547810 32 H 7.361124 6.708138 5.274236 4.631749 3.697877 33 H 7.418478 7.315548 2.690504 4.966966 4.657390 34 H 2.936946 2.588789 4.475376 2.435079 2.754779 35 H 6.192165 2.679606 4.498736 6.012914 6.305194 36 H 3.745124 5.611350 3.076741 3.328991 4.064991 37 H 2.444169 6.549131 8.099181 5.260840 6.108015 38 H 4.422166 8.038590 9.404364 7.198085 8.111773 39 H 6.774813 9.876788 11.140304 9.474602 10.415037 40 H 7.130248 9.173712 8.990419 9.035239 9.972225 41 H 4.923398 7.131978 6.698605 6.582869 7.508812 42 H 5.270590 6.515620 2.260374 3.356440 3.554402 43 H 4.715357 6.956700 3.797953 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613861 6.142411 0.000000 10 N 15.679937 14.229044 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609400 2.432180 1.454941 4.901358 12.349300 14 C 4.488279 2.864719 2.437908 3.775627 11.377417 15 C 4.915812 3.692298 3.264247 3.600480 10.978741 16 C 5.555788 4.181356 4.192852 4.008451 11.112603 17 C 6.123271 5.109931 5.112259 4.808254 11.351859 18 C 6.363372 5.765119 5.467643 5.080023 11.220444 19 C 5.578239 5.239256 4.671284 5.041943 11.450170 20 C 4.687260 4.162589 3.462749 4.531745 11.493404 21 C 5.775290 4.322304 3.753787 2.410080 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194632 7.251486 7.177758 2.308169 7.766577 24 C 9.301626 7.561641 7.250209 1.377876 6.863507 25 C 10.628354 8.973991 8.577684 2.459861 5.388407 26 C 11.808480 10.036431 9.746180 3.743104 4.831444 27 C 13.042381 11.338024 10.981250 4.881172 3.508998 28 C 13.212703 11.681919 11.180687 5.072631 2.595989 29 C 12.179979 10.794258 10.188508 4.225089 3.509226 30 C 10.852237 9.419776 8.847021 2.838746 4.832686 31 C 14.573832 13.090449 12.553254 6.477043 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897469 4.200831 4.476117 4.095772 11.190811 35 H 7.401838 6.848969 6.548148 5.492763 10.938652 36 H 6.015825 4.868330 4.027366 2.570663 9.722538 37 H 10.054404 8.028774 8.069397 3.351700 7.732231 38 H 11.851376 9.951218 9.796940 4.099468 5.634631 39 H 13.955137 12.179206 11.887814 5.847110 3.488654 40 H 12.498400 11.270042 10.563726 4.858512 3.489132 41 H 10.072616 8.790512 8.116160 2.463639 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132659 43 H 4.146389 2.796538 2.086435 5.127376 12.455916 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630108 4.123115 2.682687 1.560916 0.000000 16 C 5.026366 5.057855 3.890886 2.586393 1.481512 17 C 5.718673 5.738923 4.980604 3.820032 2.454177 18 C 6.263314 5.854234 5.294641 4.365499 2.817863 19 C 5.706696 4.907836 4.480994 3.867425 2.423211 20 C 4.783561 3.852578 3.153216 2.665953 1.471819 21 C 5.471937 4.789803 2.596758 1.469774 1.577298 22 C 6.610771 6.175808 3.881186 2.616044 2.671874 23 C 8.507169 8.406350 6.082105 4.783924 4.869878 24 C 8.797501 8.378409 6.036742 4.829443 4.723231 25 C 10.196537 9.648347 7.316204 6.184788 5.964151 26 C 11.282956 10.874018 8.501185 7.331713 7.179694 27 C 12.574825 12.065548 9.705561 8.582964 8.358344 28 C 12.881610 12.164928 9.877396 8.846296 8.505748 29 C 11.952933 11.092642 8.887695 7.932449 7.518612 30 C 10.587776 9.787970 7.558036 6.561102 6.185798 31 C 14.280594 13.503627 11.239727 10.244324 9.867786 32 H 1.080353 3.137429 4.463952 4.873963 5.392496 33 H 3.152731 1.080371 2.872463 4.071852 4.445294 34 H 5.138933 5.500016 4.171089 2.766598 2.224218 35 H 7.325763 6.901755 6.326231 5.358699 3.800649 36 H 5.939816 4.879372 2.758617 2.181506 2.210483 37 H 9.279999 9.329183 7.023213 5.722603 5.843346 38 H 11.212610 10.992033 8.604525 7.386498 7.348336 39 H 13.428725 13.007890 10.624279 9.478377 9.295652 40 H 12.381709 11.370663 9.270443 8.414749 7.923617 41 H 9.910431 8.972975 6.840170 5.934862 5.484520 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734952 4.063663 3.638046 2.650375 22 C 3.088540 4.138914 4.660745 4.591246 3.875164 23 C 4.716133 5.576577 6.321873 6.624566 6.135219 24 C 4.820739 5.567698 6.005780 6.185756 5.770141 25 C 6.076223 6.648050 6.898153 7.102427 6.836078 26 C 7.139681 7.692984 8.056979 8.377319 8.136130 27 C 8.348026 8.798326 9.029087 9.349068 9.199473 28 C 8.633303 8.990311 8.995465 9.219106 9.149655 29 C 7.788554 8.125441 7.983823 8.086946 8.024918 30 C 6.478479 6.915701 6.870046 6.947073 6.785830 31 C 9.999316 10.284461 10.206298 10.434107 10.433167 32 H 5.544816 6.156202 6.826754 6.427181 5.617199 33 H 5.554157 6.156241 6.029373 4.912753 3.902702 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706258 2.727272 37 H 5.538494 6.342297 7.177148 7.585972 7.140525 38 H 7.183909 7.806633 8.354445 8.744221 8.444191 39 H 9.205698 9.653510 9.956364 10.337883 10.192257 40 H 8.290928 8.543857 8.222220 8.238335 8.248166 41 H 5.939486 6.357755 6.162942 6.097760 5.930453 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723390 3.020294 2.507315 1.401422 27 C 7.285679 5.975238 4.404353 3.778542 2.422139 28 C 7.450710 6.306153 5.207721 4.267536 2.792418 29 C 6.488261 5.517877 4.955795 3.765195 2.422334 30 C 5.126356 4.131491 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325364 9.051907 9.463127 10.891671 33 H 5.004946 6.456877 8.791505 8.601569 9.775760 34 H 2.958423 3.054230 4.257370 4.664343 6.007902 35 H 4.882089 5.286716 6.702712 6.299734 7.006817 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945956 38 H 6.298306 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949340 6.155251 5.899429 4.635146 3.406689 41 H 4.468850 3.733023 4.043196 2.677205 2.147321 42 H 2.751395 4.143583 6.476991 6.201772 7.348565 43 H 3.087650 4.117416 6.093170 6.141807 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614935 12.740927 11.365924 33 H 11.059541 12.181575 12.161580 11.015702 9.766455 34 H 6.925309 8.205082 8.662674 7.960887 6.634024 35 H 8.108915 8.964915 8.855020 7.867076 6.880732 36 H 6.273100 7.337221 7.316506 6.226992 4.935302 37 H 2.908851 4.244462 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730524 9.748894 8.657797 7.388453 43 H 8.523828 9.739706 9.983866 9.070076 7.753047 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058778 5.528101 6.131061 0.000000 35 H 9.979549 7.856261 7.020238 4.186049 0.000000 36 H 8.635681 6.862986 4.858765 3.969441 5.130719 37 H 6.626186 9.746407 9.768499 4.951867 7.500181 38 H 4.586270 11.770387 11.275315 6.808625 8.466505 39 H 2.674212 14.048105 13.162818 8.982094 9.872286 40 H 2.674194 13.215014 11.195981 8.583374 8.043673 41 H 4.599858 10.737623 8.880377 6.245612 6.217160 42 H 11.057517 5.194269 2.568165 4.799992 6.248266 43 H 11.346350 4.809672 3.514610 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626472 2.241003 0.000000 39 H 8.338377 4.694446 2.459316 0.000000 40 H 6.546149 6.338402 4.959185 4.301993 0.000000 41 H 4.127005 4.792726 4.296606 4.958213 2.482295 42 H 2.485797 7.482429 8.850080 10.701314 8.920688 43 H 3.242064 6.968859 8.560430 10.613115 9.504489 41 42 43 41 H 0.000000 42 H 6.565506 0.000000 43 H 7.117938 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048743201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000021 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3007 2920. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000159 -0.000001043 2 9 0.000000195 0.000001453 -0.000000076 3 9 0.000000202 0.000001270 0.000001023 4 8 0.000000079 0.000000867 -0.000000821 5 1 0.000000137 0.000001268 -0.000000884 6 7 0.000000415 0.000002552 0.000000160 7 7 0.000000234 0.000001884 -0.000000521 8 7 0.000000276 0.000001621 -0.000000037 9 7 -0.000000117 -0.000000701 -0.000000019 10 7 -0.000000514 -0.000003672 0.000000647 11 6 0.000000354 0.000002454 -0.000000397 12 6 0.000000304 0.000001983 0.000000346 13 6 0.000000155 0.000000985 -0.000000004 14 6 0.000000085 0.000000691 -0.000000201 15 6 0.000000159 0.000000964 0.000000188 16 6 0.000000173 0.000001045 -0.000000093 17 6 0.000000208 0.000001211 0.000000208 18 6 0.000000236 0.000001250 0.000000814 19 6 0.000000347 0.000001199 0.000001107 20 6 0.000000231 0.000001103 0.000000813 21 6 0.000000044 0.000000273 0.000000057 22 6 -0.000000052 -0.000000214 -0.000000308 23 6 -0.000000188 -0.000000805 -0.000000984 24 6 -0.000000198 -0.000001057 -0.000000394 25 6 -0.000000250 -0.000001617 -0.000000212 26 6 -0.000000334 -0.000002009 -0.000000603 27 6 -0.000000408 -0.000002562 -0.000000358 28 6 -0.000000388 -0.000002677 0.000000229 29 6 -0.000000315 -0.000002293 0.000000620 30 6 -0.000000256 -0.000001777 0.000000406 31 6 -0.000000477 -0.000003275 0.000000430 32 1 0.000000381 0.000002812 -0.000000707 33 1 0.000000332 0.000001848 0.000000802 34 1 0.000000113 0.000001010 -0.000000595 35 1 0.000000219 0.000001131 0.000001086 36 1 0.000000034 0.000000042 0.000000455 37 1 -0.000000244 -0.000001022 -0.000001375 38 1 -0.000000367 -0.000001931 -0.000001058 39 1 -0.000000480 -0.000002866 -0.000000679 40 1 -0.000000297 -0.000002403 0.000001098 41 1 -0.000000183 -0.000001453 0.000000714 42 1 0.000000151 0.000000818 0.000000462 43 1 0.000000098 0.000000761 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 164 DE= -3.27D-11 DEPred=-2.00D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00011 0.00151 0.00218 0.00324 0.00536 Eigenvalues --- 0.01000 0.01168 0.01456 0.01604 0.01757 Eigenvalues --- 0.01822 0.01842 0.01932 0.01951 0.01993 Eigenvalues --- 0.02085 0.02124 0.02152 0.02170 0.02191 Eigenvalues --- 0.02204 0.02213 0.02244 0.02248 0.02333 Eigenvalues --- 0.02461 0.02560 0.02741 0.02764 0.03113 Eigenvalues --- 0.03182 0.03619 0.03811 0.05102 0.05337 Eigenvalues --- 0.05848 0.05860 0.06355 0.06621 0.06863 Eigenvalues --- 0.07399 0.07875 0.08994 0.10382 0.11975 Eigenvalues --- 0.12818 0.13051 0.14654 0.15129 0.15408 Eigenvalues --- 0.15670 0.15833 0.15968 0.16007 0.16089 Eigenvalues --- 0.16335 0.17108 0.17746 0.18786 0.20293 Eigenvalues --- 0.21362 0.22185 0.22364 0.22758 0.23091 Eigenvalues --- 0.23984 0.24225 0.24456 0.24808 0.25285 Eigenvalues --- 0.25412 0.25994 0.26624 0.28005 0.28526 Eigenvalues --- 0.29595 0.30230 0.30657 0.31404 0.32218 Eigenvalues --- 0.32673 0.33569 0.34149 0.34433 0.34820 Eigenvalues --- 0.35038 0.35128 0.35180 0.35342 0.35422 Eigenvalues --- 0.35514 0.35589 0.35736 0.35930 0.36013 Eigenvalues --- 0.36192 0.36490 0.37314 0.39105 0.40154 Eigenvalues --- 0.42006 0.42598 0.43135 0.45891 0.45930 Eigenvalues --- 0.46977 0.47484 0.47971 0.48691 0.49573 Eigenvalues --- 0.49921 0.51421 0.52214 0.52450 0.53354 Eigenvalues --- 0.54565 0.55539 0.56558 0.60620 0.61046 Eigenvalues --- 0.64151 0.67300 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.39198474D-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: 0.87328 0.12672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 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-0.00000 -0.00000 -0.00064 D109 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.818253D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646941 5.300933 7.296885 2 9 0 -1.111842 7.920880 3.842876 3 9 0 3.888540 9.620322 3.883638 4 8 0 3.115297 5.624539 4.903757 5 1 0 3.257232 5.387640 3.965620 6 7 0 5.256036 7.457444 0.950126 7 7 0 4.349320 6.053441 2.457861 8 7 0 4.951165 7.088695 3.082006 9 7 0 2.054264 7.542679 8.479327 10 7 0 -0.391007 9.413497 15.446512 11 6 0 4.555400 6.320516 1.180827 12 6 0 5.483277 7.914964 2.169705 13 6 0 4.939544 7.173738 4.534413 14 6 0 3.539840 6.927042 5.063275 15 6 0 2.419478 8.005372 4.927427 16 6 0 1.063620 7.509126 4.595362 17 6 0 0.117125 8.359818 4.155081 18 6 0 0.345509 9.791158 4.256630 19 6 0 1.633113 10.179867 4.202751 20 6 0 2.658688 9.344422 4.365312 21 6 0 3.075541 7.577842 6.296612 22 6 0 2.296284 6.917812 7.364833 23 6 0 1.009147 5.522550 8.872333 24 6 0 1.323801 6.765004 9.351215 25 6 0 0.953309 7.318349 10.667589 26 6 0 0.295850 6.536066 11.626634 27 6 0 -0.053119 7.070043 12.856700 28 6 0 0.257729 8.404737 13.144186 29 6 0 0.917542 9.195927 12.197662 30 6 0 1.260843 8.651223 10.969327 31 6 0 -0.101654 8.963461 14.419486 32 1 0 4.187271 5.673313 0.398029 33 1 0 6.011088 8.818767 2.437578 34 1 0 0.834585 6.458321 4.722747 35 1 0 -0.486001 10.427078 4.555323 36 1 0 3.702739 8.371896 6.689568 37 1 0 0.445209 4.733804 9.348266 38 1 0 0.056529 5.499022 11.418402 39 1 0 -0.561429 6.461186 13.595695 40 1 0 1.155991 10.228418 12.427119 41 1 0 1.771318 9.254553 10.228313 42 1 0 5.326025 8.148702 4.820259 43 1 0 5.584859 6.391832 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138597 0.000000 3 F 5.944084 5.281437 0.000000 4 O 2.826278 4.926191 4.195811 0.000000 5 H 3.701064 5.051848 4.280288 0.977940 0.000000 6 N 7.612979 7.009468 3.892761 4.855255 4.168034 7 N 5.593324 5.935477 3.868824 2.772937 1.977191 8 N 5.646166 6.166968 2.860232 2.972026 2.558079 9 N 2.567003 5.627072 5.366705 4.194014 5.144402 10 N 9.353226 11.721428 12.331153 11.738826 12.701497 11 C 6.848711 6.462607 4.317246 4.051973 3.211007 12 C 6.916545 6.804052 2.896378 4.281170 3.816799 13 C 4.688271 6.136426 2.741149 2.421634 2.518699 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677653 3.695079 2.419855 2.480543 2.911945 16 C 3.537598 2.338463 3.597759 2.802884 3.115961 17 C 4.644140 1.341826 3.985740 4.126900 4.327818 18 C 5.576647 2.406865 3.566704 5.044920 5.287134 19 C 5.777356 3.573137 2.345607 4.841415 5.065514 20 C 5.095837 4.064026 1.349320 3.786284 4.021708 21 C 2.868058 4.865457 3.264220 2.399379 3.203673 22 C 1.743720 5.002564 4.685889 2.898316 3.849610 23 C 1.714040 5.962048 7.068926 4.493981 5.398881 24 C 2.543265 6.132716 6.680203 4.928489 5.885568 25 C 3.989078 7.155740 7.741876 6.384743 7.345208 26 C 4.700822 8.030330 9.076014 7.346920 8.293358 27 C 6.077129 9.115582 10.127015 8.682030 9.635362 28 C 6.764203 9.414044 10.020887 9.154227 10.116618 29 C 6.302429 8.691754 8.839113 8.413441 9.367161 30 C 4.986014 7.546478 7.619115 7.027869 7.980504 31 C 8.197753 10.675774 11.285265 10.585191 11.547810 32 H 7.361124 6.708138 5.274239 4.631748 3.697877 33 H 7.418477 7.315544 2.690501 4.966965 4.657389 34 H 2.936946 2.588789 4.475376 2.435078 2.754781 35 H 6.192169 2.679606 4.498735 6.012914 6.305194 36 H 3.745123 5.611351 3.076740 3.328991 4.064991 37 H 2.444169 6.549136 8.099181 5.260840 6.108015 38 H 4.422166 8.038600 9.404365 7.198084 8.111773 39 H 6.774813 9.876798 11.140305 9.474601 10.415037 40 H 7.130248 9.173714 8.990420 9.035240 9.972226 41 H 4.923398 7.131977 6.698605 6.582870 7.508813 42 H 5.270589 6.515620 2.260374 3.356439 3.554402 43 H 4.715356 6.956700 3.797953 2.586324 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613862 6.142411 0.000000 10 N 15.679938 14.229045 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190832 14.595424 13 C 3.609401 2.432180 1.454941 4.901358 12.349299 14 C 4.488279 2.864720 2.437908 3.775627 11.377417 15 C 4.915813 3.692301 3.264248 3.600480 10.978742 16 C 5.555787 4.181358 4.192853 4.008451 11.112606 17 C 6.123269 5.109933 5.112258 4.808256 11.351865 18 C 6.363369 5.765120 5.467642 5.080027 11.220452 19 C 5.578238 5.239258 4.671283 5.041947 11.450176 20 C 4.687259 4.162591 3.462749 4.531747 11.493407 21 C 5.775289 4.322305 3.753787 2.410081 9.955262 22 C 7.085182 5.388921 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766577 24 C 9.301626 7.561641 7.250208 1.377876 6.863507 25 C 10.628354 8.973991 8.577684 2.459861 5.388407 26 C 11.808480 10.036430 9.746179 3.743104 4.831444 27 C 13.042381 11.338024 10.981249 4.881172 3.508998 28 C 13.212704 11.681920 11.180687 5.072631 2.595989 29 C 12.179980 10.794259 10.188509 4.225089 3.509226 30 C 10.852238 9.419777 8.847022 2.838747 4.832686 31 C 14.573833 13.090449 12.553254 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168068 33 H 2.153095 3.226285 2.128820 7.334002 14.511130 34 H 5.897470 4.200834 4.476118 4.095771 11.190812 35 H 7.401835 6.848970 6.548148 5.492769 10.938664 36 H 6.015825 4.868331 4.027366 2.570663 9.722538 37 H 10.054403 8.028774 8.069397 3.351700 7.732230 38 H 11.851375 9.951217 9.796939 4.099468 5.634631 39 H 13.955137 12.179206 11.887813 5.847110 3.488654 40 H 12.498401 11.270044 10.563727 4.858513 3.489131 41 H 10.072617 8.790514 8.116161 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132658 43 H 4.146389 2.796537 2.086435 5.127376 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630109 4.123114 2.682687 1.560916 0.000000 16 C 5.026367 5.057854 3.890885 2.586393 1.481512 17 C 5.718673 5.738920 4.980604 3.820032 2.454177 18 C 6.263314 5.854231 5.294640 4.365500 2.817863 19 C 5.706696 4.907834 4.480994 3.867425 2.423212 20 C 4.783562 3.852576 3.153216 2.665953 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577298 22 C 6.610771 6.175807 3.881186 2.616044 2.671874 23 C 8.507169 8.406349 6.082104 4.783924 4.869879 24 C 8.797501 8.378409 6.036741 4.829442 4.723232 25 C 10.196538 9.648347 7.316204 6.184788 5.964152 26 C 11.282956 10.874018 8.501183 7.331713 7.179695 27 C 12.574825 12.065547 9.705560 8.582964 8.358345 28 C 12.881611 12.164928 9.877395 8.846296 8.505750 29 C 11.952934 11.092643 8.887695 7.932450 7.518613 30 C 10.587777 9.787971 7.558037 6.561103 6.185799 31 C 14.280595 13.503627 11.239727 10.244324 9.867787 32 H 1.080353 3.137429 4.463951 4.873964 5.392498 33 H 3.152731 1.080371 2.872463 4.071851 4.445292 34 H 5.138935 5.500016 4.171089 2.766598 2.224218 35 H 7.325763 6.901752 6.326232 5.358700 3.800649 36 H 5.939816 4.879371 2.758616 2.181506 2.210483 37 H 9.279999 9.329182 7.023212 5.722603 5.843347 38 H 11.212610 10.992032 8.604523 7.386497 7.348338 39 H 13.428725 13.007889 10.624277 9.478376 9.295654 40 H 12.381710 11.370665 9.270445 8.414750 7.923617 41 H 9.910433 8.972976 6.840172 5.934863 5.484519 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638047 2.650376 22 C 3.088540 4.138916 4.660748 4.591248 3.875165 23 C 4.716135 5.576581 6.321878 6.624570 6.135221 24 C 4.820741 5.567702 6.005785 6.185761 5.770143 25 C 6.076225 6.648054 6.898160 7.102433 6.836080 26 C 7.139684 7.692991 8.056988 8.377326 8.136133 27 C 8.348029 8.798333 9.029096 9.349075 9.199476 28 C 8.633305 8.990317 8.995473 9.219112 9.149658 29 C 7.788555 8.125445 7.983828 8.086951 8.024920 30 C 6.478480 6.915703 6.870050 6.947077 6.785831 31 C 9.999318 10.284467 10.206306 10.434114 10.433170 32 H 5.544819 6.156203 6.826755 6.427182 5.617201 33 H 5.554155 6.156237 6.029368 4.912749 3.902699 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390945 4.382292 3.706261 2.727272 37 H 5.538496 6.342301 7.177153 7.585976 7.140527 38 H 7.183914 7.806642 8.354455 8.744229 8.444194 39 H 9.205702 9.653519 9.956374 10.337891 10.192261 40 H 8.290928 8.543859 8.222224 8.238338 8.248168 41 H 5.939485 6.357755 6.162944 6.097762 5.930454 42 H 4.315985 5.255442 5.274550 4.259642 2.958278 43 H 4.670258 5.864389 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723389 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955794 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325365 9.051908 9.463128 10.891672 33 H 5.004945 6.456876 8.791503 8.601568 9.775759 34 H 2.958422 3.054229 4.257370 4.664343 6.007902 35 H 4.882091 5.286720 6.702718 6.299741 7.006826 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949341 6.155251 5.899429 4.635147 3.406689 41 H 4.468851 3.733024 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201771 7.348564 43 H 3.087649 4.117416 6.093168 6.141806 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915077 13.234434 13.614936 12.740929 11.365925 33 H 11.059540 12.181574 12.161580 11.015702 9.766455 34 H 6.925311 8.205084 8.662674 7.960887 6.634023 35 H 8.108927 8.964927 8.855030 7.867084 6.880739 36 H 6.273100 7.337220 7.316506 6.226993 4.935303 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615682 9.730522 9.748894 8.657798 7.388454 43 H 8.523825 9.739703 9.983864 9.070077 7.753048 31 32 33 34 35 31 C 0.000000 32 H 15.027349 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058778 5.528104 6.131059 0.000000 35 H 9.979560 7.856262 7.020234 4.186049 0.000000 36 H 8.635681 6.862986 4.858764 3.969440 5.130723 37 H 6.626186 9.746407 9.768497 4.951868 7.500188 38 H 4.586270 11.770388 11.275313 6.808628 8.466518 39 H 2.674212 14.048106 13.162817 8.982097 9.872300 40 H 2.674194 13.215016 11.195982 8.583372 8.043679 41 H 4.599858 10.737625 8.880378 6.245609 6.217163 42 H 11.057517 5.194269 2.568165 4.799992 6.248266 43 H 11.346348 4.809671 3.514611 4.755876 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626471 2.241003 0.000000 39 H 8.338377 4.694446 2.459316 0.000000 40 H 6.546150 6.338402 4.959185 4.301993 0.000000 41 H 4.127007 4.792726 4.296606 4.958213 2.482295 42 H 2.485797 7.482428 8.850077 10.701312 8.920690 43 H 3.242063 6.968858 8.560426 10.613111 9.504491 41 42 43 41 H 0.000000 42 H 6.565508 0.000000 43 H 7.117940 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047013672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2473 2390. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2478 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000000170 -0.000001069 2 9 0.000000170 0.000001450 -0.000000086 3 9 0.000000146 0.000001245 0.000001049 4 8 0.000000079 0.000000804 -0.000000761 5 1 0.000000124 0.000001280 -0.000000910 6 7 0.000000380 0.000002520 0.000000197 7 7 0.000000219 0.000001874 -0.000000540 8 7 0.000000265 0.000001623 -0.000000015 9 7 -0.000000150 -0.000000693 0.000000059 10 7 -0.000000541 -0.000003694 0.000000634 11 6 0.000000350 0.000002507 -0.000000442 12 6 0.000000358 0.000001980 0.000000331 13 6 0.000000164 0.000000956 0.000000024 14 6 0.000000100 0.000000850 -0.000000237 15 6 0.000000106 0.000000931 0.000000127 16 6 0.000000233 0.000001018 -0.000000088 17 6 0.000000167 0.000001168 0.000000234 18 6 0.000000267 0.000001311 0.000000826 19 6 0.000000443 0.000001113 0.000001150 20 6 0.000000247 0.000001176 0.000000733 21 6 0.000000034 0.000000241 0.000000108 22 6 -0.000000028 -0.000000237 -0.000000321 23 6 -0.000000189 -0.000000779 -0.000000962 24 6 -0.000000192 -0.000001031 -0.000000393 25 6 -0.000000252 -0.000001620 -0.000000227 26 6 -0.000000331 -0.000001997 -0.000000659 27 6 -0.000000459 -0.000002611 -0.000000410 28 6 -0.000000396 -0.000002688 0.000000231 29 6 -0.000000258 -0.000002274 0.000000583 30 6 -0.000000233 -0.000001840 0.000000401 31 6 -0.000000456 -0.000003202 0.000000506 32 1 0.000000378 0.000002813 -0.000000701 33 1 0.000000340 0.000001842 0.000000798 34 1 0.000000107 0.000001004 -0.000000596 35 1 0.000000186 0.000001148 0.000001110 36 1 0.000000041 0.000000048 0.000000439 37 1 -0.000000253 -0.000001026 -0.000001382 38 1 -0.000000382 -0.000001915 -0.000001062 39 1 -0.000000511 -0.000002863 -0.000000671 40 1 -0.000000277 -0.000002400 0.000001113 41 1 -0.000000155 -0.000001451 0.000000725 42 1 0.000000156 0.000000828 0.000000452 43 1 0.000000099 0.000000759 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000040 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 153 165 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00019 0.00147 0.00218 0.00305 0.00466 Eigenvalues --- 0.01044 0.01184 0.01434 0.01558 0.01710 Eigenvalues --- 0.01803 0.01827 0.01907 0.01946 0.01989 Eigenvalues --- 0.02084 0.02122 0.02143 0.02171 0.02184 Eigenvalues --- 0.02204 0.02213 0.02233 0.02265 0.02355 Eigenvalues --- 0.02415 0.02550 0.02747 0.02840 0.03025 Eigenvalues --- 0.03194 0.03626 0.03728 0.05070 0.05353 Eigenvalues --- 0.05773 0.05836 0.06252 0.06584 0.06895 Eigenvalues --- 0.07425 0.07874 0.08975 0.10253 0.11522 Eigenvalues --- 0.12802 0.13310 0.14949 0.15055 0.15411 Eigenvalues --- 0.15648 0.15814 0.15912 0.16003 0.16085 Eigenvalues --- 0.16259 0.17156 0.17722 0.18650 0.20523 Eigenvalues --- 0.21371 0.22115 0.22305 0.22741 0.23066 Eigenvalues --- 0.23921 0.24211 0.24495 0.24842 0.25209 Eigenvalues --- 0.25310 0.25978 0.26684 0.27980 0.28710 Eigenvalues --- 0.29569 0.30339 0.30746 0.31743 0.32224 Eigenvalues --- 0.32717 0.33477 0.34177 0.34388 0.34920 Eigenvalues --- 0.35079 0.35142 0.35248 0.35399 0.35435 Eigenvalues --- 0.35521 0.35646 0.35756 0.35940 0.36152 Eigenvalues --- 0.36400 0.36596 0.37685 0.38783 0.41579 Eigenvalues --- 0.42066 0.42661 0.43405 0.45784 0.45992 Eigenvalues --- 0.46469 0.47083 0.48311 0.48415 0.49424 Eigenvalues --- 0.50095 0.51654 0.52286 0.52414 0.52919 Eigenvalues --- 0.54274 0.55465 0.56653 0.60618 0.61735 Eigenvalues --- 0.64749 0.67597 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.45629051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22891 0.77109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.731430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646945 5.300932 7.296885 2 9 0 -1.111843 7.920880 3.842885 3 9 0 3.888537 9.620321 3.883634 4 8 0 3.115299 5.624538 4.903757 5 1 0 3.257231 5.387641 3.965620 6 7 0 5.256036 7.457444 0.950124 7 7 0 4.349317 6.053443 2.457859 8 7 0 4.951165 7.088695 3.082004 9 7 0 2.054266 7.542679 8.479327 10 7 0 -0.391014 9.413499 15.446508 11 6 0 4.555397 6.320518 1.180825 12 6 0 5.483279 7.914963 2.169703 13 6 0 4.939545 7.173738 4.534411 14 6 0 3.539842 6.927042 5.063274 15 6 0 2.419480 8.005371 4.927428 16 6 0 1.063621 7.509125 4.595365 17 6 0 0.117124 8.359817 4.155088 18 6 0 0.345508 9.791157 4.256638 19 6 0 1.633112 10.179866 4.202756 20 6 0 2.658688 9.344421 4.365313 21 6 0 3.075544 7.577841 6.296612 22 6 0 2.296287 6.917811 7.364833 23 6 0 1.009150 5.522549 8.872334 24 6 0 1.323803 6.765004 9.351215 25 6 0 0.953310 7.318349 10.667589 26 6 0 0.295848 6.536067 11.626632 27 6 0 -0.053123 7.070045 12.856697 28 6 0 0.257726 8.404738 13.144184 29 6 0 0.917542 9.195928 12.197660 30 6 0 1.260845 8.651222 10.969326 31 6 0 -0.101658 8.963464 14.419483 32 1 0 4.187266 5.673317 0.398027 33 1 0 6.011093 8.818764 2.437576 34 1 0 0.834586 6.458320 4.722749 35 1 0 -0.486001 10.427077 4.555335 36 1 0 3.702741 8.371895 6.689568 37 1 0 0.445212 4.733803 9.348266 38 1 0 0.056526 5.499023 11.418400 39 1 0 -0.561435 6.461188 13.595691 40 1 0 1.155992 10.228419 12.427117 41 1 0 1.771321 9.254552 10.228313 42 1 0 5.326025 8.148702 4.820257 43 1 0 5.584860 6.391832 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138595 0.000000 3 F 5.944085 5.281436 0.000000 4 O 2.826278 4.926192 4.195811 0.000000 5 H 3.701064 5.051849 4.280286 0.977940 0.000000 6 N 7.612980 7.009474 3.892759 4.855256 4.168036 7 N 5.593323 5.935477 3.868820 2.772937 1.977192 8 N 5.646166 6.166971 2.860230 2.972027 2.558080 9 N 2.567003 5.627067 5.366707 4.194014 5.144402 10 N 9.353226 11.721415 12.331155 11.738827 12.701497 11 C 6.848711 6.462610 4.317242 4.051974 3.211008 12 C 6.916546 6.804059 2.896378 4.281171 3.816800 13 C 4.688271 6.136427 2.741149 2.421634 2.518700 14 C 3.349076 4.910727 2.960894 1.379202 1.911667 15 C 3.677653 3.695080 2.419855 2.480542 2.911943 16 C 3.537598 2.338464 3.597758 2.802884 3.115960 17 C 4.644139 1.341826 3.985739 4.126901 4.327818 18 C 5.576645 2.406866 3.566703 5.044921 5.287134 19 C 5.777354 3.573136 2.345607 4.841414 5.065513 20 C 5.095837 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865456 3.264222 2.399379 3.203672 22 C 1.743720 5.002561 4.685891 2.898316 3.849609 23 C 1.714040 5.962043 7.068927 4.493981 5.398880 24 C 2.543265 6.132709 6.680205 4.928488 5.885568 25 C 3.989078 7.155730 7.741878 6.384743 7.345208 26 C 4.700822 8.030319 9.076015 7.346920 8.293358 27 C 6.077129 9.115570 10.127016 8.682030 9.635361 28 C 6.764203 9.414032 10.020889 9.154227 10.116617 29 C 6.302429 8.691744 8.839115 8.413441 9.367160 30 C 4.986014 7.546470 7.619118 7.027869 7.980503 31 C 8.197753 10.675761 11.285266 10.585192 11.547810 32 H 7.361124 6.708141 5.274233 4.631749 3.697877 33 H 7.418478 7.315553 2.690505 4.966966 4.657390 34 H 2.936946 2.588789 4.475375 2.435079 2.754779 35 H 6.192166 2.679606 4.498736 6.012915 6.305194 36 H 3.745123 5.611349 3.076743 3.328991 4.064991 37 H 2.444169 6.549130 8.099182 5.260840 6.108014 38 H 4.422166 8.038588 9.404366 7.198084 8.111772 39 H 6.774813 9.876785 11.140307 9.474602 10.415037 40 H 7.130248 9.173705 8.990422 9.035240 9.972226 41 H 4.923398 7.131971 6.698607 6.582870 7.508812 42 H 5.270589 6.515620 2.260375 3.356440 3.554402 43 H 4.715356 6.956701 3.797954 2.586324 2.717160 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182145 6.613861 6.142411 0.000000 10 N 15.679938 14.229044 13.668377 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412437 12 C 1.322247 2.198672 1.340954 7.190833 14.595426 13 C 3.609401 2.432180 1.454941 4.901358 12.349301 14 C 4.488280 2.864719 2.437908 3.775627 11.377418 15 C 4.915814 3.692298 3.264248 3.600479 10.978740 16 C 5.555790 4.181357 4.192854 4.008449 11.112601 17 C 6.123275 5.109932 5.112261 4.808251 11.351855 18 C 6.363375 5.765119 5.467645 5.080021 11.220440 19 C 5.578242 5.239256 4.671284 5.041942 11.450168 20 C 4.687261 4.162588 3.462749 4.531746 11.493404 21 C 5.775290 4.322304 3.753788 2.410081 9.955262 22 C 7.085183 5.388920 5.041845 1.300434 8.874881 23 C 9.194632 7.251486 7.177758 2.308169 7.766577 24 C 9.301627 7.561640 7.250209 1.377876 6.863507 25 C 10.628355 8.973991 8.577685 2.459861 5.388407 26 C 11.808481 10.036430 9.746180 3.743104 4.831444 27 C 13.042382 11.338024 10.981250 4.881172 3.508998 28 C 13.212705 11.681919 11.180688 5.072631 2.595989 29 C 12.179981 10.794258 10.188510 4.225089 3.509226 30 C 10.852238 9.419776 8.847022 2.838747 4.832686 31 C 14.573833 13.090449 12.553255 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564556 16.168067 33 H 2.153095 3.226285 2.128820 7.334005 14.511133 34 H 5.897472 4.200832 4.476118 4.095770 11.190808 35 H 7.401842 6.848969 6.548150 5.492761 10.938647 36 H 6.015826 4.868330 4.027366 2.570663 9.722539 37 H 10.054404 8.028773 8.069397 3.351700 7.732230 38 H 11.851376 9.951217 9.796940 4.099468 5.634631 39 H 13.955138 12.179206 11.887815 5.847110 3.488654 40 H 12.498402 11.270043 10.563728 4.858513 3.489131 41 H 10.072618 8.790513 8.116161 2.463640 5.650709 42 H 3.932006 3.305298 2.070183 4.945752 12.132660 43 H 4.146389 2.796539 2.086435 5.127377 12.455918 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622940 1.516485 0.000000 15 C 4.630108 4.123116 2.682687 1.560916 0.000000 16 C 5.026368 5.057858 3.890886 2.586393 1.481512 17 C 5.718675 5.738926 4.980604 3.820032 2.454177 18 C 6.263316 5.854237 5.294641 4.365499 2.817863 19 C 5.706696 4.907839 4.480994 3.867425 2.423211 20 C 4.783561 3.852579 3.153216 2.665953 1.471819 21 C 5.471938 4.789804 2.596758 1.469774 1.577298 22 C 6.610771 6.175809 3.881186 2.616044 2.671874 23 C 8.507169 8.406350 6.082105 4.783924 4.869878 24 C 8.797501 8.378410 6.036742 4.829443 4.723231 25 C 10.196537 9.648348 7.316205 6.184788 5.964151 26 C 11.282956 10.874019 8.501184 7.331713 7.179693 27 C 12.574825 12.065549 9.705562 8.582965 8.358344 28 C 12.881610 12.164929 9.877397 8.846297 8.505748 29 C 11.952934 11.092644 8.887696 7.932450 7.518612 30 C 10.587776 9.787972 7.558037 6.561103 6.185798 31 C 14.280595 13.503629 11.239728 10.244324 9.867785 32 H 1.080353 3.137429 4.463952 4.873963 5.392497 33 H 3.152730 1.080371 2.872463 4.071853 4.445296 34 H 5.138934 5.500018 4.171089 2.766598 2.224218 35 H 7.325765 6.901758 6.326231 5.358699 3.800649 36 H 5.939816 4.879373 2.758616 2.181506 2.210484 37 H 9.279999 9.329184 7.023212 5.722603 5.843347 38 H 11.212610 10.992034 8.604524 7.386497 7.348336 39 H 13.428725 13.007891 10.624279 9.478377 9.295652 40 H 12.381709 11.370666 9.270446 8.414750 7.923616 41 H 9.910432 8.972978 6.840172 5.934863 5.484519 42 H 4.145068 2.665483 1.087028 2.177605 2.912050 43 H 3.901837 3.166302 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734951 4.063663 3.638045 2.650376 22 C 3.088539 4.138913 4.660744 4.591246 3.875164 23 C 4.716133 5.576577 6.321873 6.624566 6.135220 24 C 4.820738 5.567696 6.005779 6.185756 5.770142 25 C 6.076221 6.648047 6.898151 7.102427 6.836078 26 C 7.139680 7.692982 8.056978 8.377319 8.136131 27 C 8.348024 8.798323 9.029085 9.349067 9.199474 28 C 8.633301 8.990307 8.995462 9.219104 9.149656 29 C 7.788551 8.125437 7.983818 8.086944 8.024918 30 C 6.478476 6.915696 6.870042 6.947071 6.785830 31 C 9.999313 10.284457 10.206295 10.434106 10.433167 32 H 5.544818 6.156204 6.826756 6.427181 5.617198 33 H 5.554160 6.156245 6.029377 4.912757 3.902704 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477789 4.390944 4.382290 3.706259 2.727273 37 H 5.538494 6.342296 7.177148 7.585973 7.140526 38 H 7.183909 7.806633 8.354445 8.744222 8.444192 39 H 9.205696 9.653508 9.956363 10.337883 10.192258 40 H 8.290925 8.543851 8.222215 8.238332 8.248166 41 H 5.939483 6.357750 6.162937 6.097757 5.930453 42 H 4.315985 5.255442 5.274550 4.259641 2.958277 43 H 4.670258 5.864390 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723389 3.020294 2.507315 1.401422 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955794 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400776 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297337 7.325364 9.051907 9.463127 10.891671 33 H 5.004947 6.456878 8.791505 8.601571 9.775762 34 H 2.958423 3.054228 4.257369 4.664341 6.007900 35 H 4.882089 5.286715 6.702712 6.299732 7.006814 36 H 1.085501 2.132712 4.487613 3.914820 4.949140 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718547 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949341 6.155251 5.899429 4.635147 3.406689 41 H 4.468851 3.733024 4.043196 2.677205 2.147321 42 H 2.751394 4.143582 6.476991 6.201772 7.348565 43 H 3.087649 4.117416 6.093169 6.141807 7.421068 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614935 12.740927 11.365924 33 H 11.059542 12.181577 12.161583 11.015705 9.766457 34 H 6.925307 8.205080 8.662671 7.960884 6.634021 35 H 8.108914 8.964913 8.855015 7.867070 6.880727 36 H 6.273100 7.337221 7.316507 6.226993 4.935303 37 H 2.908851 4.244461 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615684 9.730524 9.748895 8.657799 7.388455 43 H 8.523827 9.739706 9.983867 9.070078 7.753049 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058774 5.528103 6.131063 0.000000 35 H 9.979544 7.856263 7.020242 4.186050 0.000000 36 H 8.635682 6.862986 4.858766 3.969441 5.130719 37 H 6.626186 9.746407 9.768499 4.951866 7.500181 38 H 4.586270 11.770387 11.275315 6.808624 8.466505 39 H 2.674212 14.048105 13.162820 8.982092 9.872285 40 H 2.674194 13.215014 11.195984 8.583370 8.043666 41 H 4.599858 10.737624 8.880380 6.245608 6.217153 42 H 11.057519 5.194269 2.568165 4.799992 6.248265 43 H 11.346351 4.809673 3.514609 4.755876 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626472 2.241003 0.000000 39 H 8.338378 4.694445 2.459316 0.000000 40 H 6.546151 6.338402 4.959185 4.301993 0.000000 41 H 4.127007 4.792726 4.296606 4.958213 2.482295 42 H 2.485797 7.482429 8.850079 10.701315 8.920691 43 H 3.242063 6.968858 8.560429 10.613114 9.504492 41 42 43 41 H 0.000000 42 H 6.565508 0.000000 43 H 7.117940 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277832 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4048642015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2219 164. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000116 -0.000000195 -0.000001070 2 9 0.000000155 0.000001432 -0.000000133 3 9 0.000000166 0.000001264 0.000001126 4 8 0.000000071 0.000000842 -0.000000832 5 1 0.000000146 0.000001258 -0.000000871 6 7 0.000000352 0.000002551 0.000000220 7 7 0.000000317 0.000001766 -0.000000543 8 7 0.000000251 0.000001707 0.000000003 9 7 -0.000000159 -0.000000718 0.000000082 10 7 -0.000000472 -0.000003705 0.000000638 11 6 0.000000412 0.000002455 -0.000000433 12 6 0.000000270 0.000002018 0.000000288 13 6 0.000000139 0.000000973 0.000000029 14 6 0.000000085 0.000000770 -0.000000220 15 6 0.000000103 0.000001048 0.000000164 16 6 0.000000273 0.000001016 0.000000011 17 6 0.000000179 0.000001121 0.000000211 18 6 0.000000318 0.000001354 0.000000758 19 6 0.000000499 0.000001067 0.000001099 20 6 0.000000145 0.000001149 0.000000741 21 6 0.000000033 0.000000268 0.000000027 22 6 -0.000000035 -0.000000214 -0.000000308 23 6 -0.000000179 -0.000000755 -0.000000957 24 6 -0.000000194 -0.000001020 -0.000000374 25 6 -0.000000268 -0.000001616 -0.000000222 26 6 -0.000000266 -0.000001986 -0.000000716 27 6 -0.000000431 -0.000002717 -0.000000395 28 6 -0.000000370 -0.000002711 0.000000184 29 6 -0.000000236 -0.000002201 0.000000495 30 6 -0.000000294 -0.000001889 0.000000351 31 6 -0.000000548 -0.000003151 0.000000645 32 1 0.000000397 0.000002801 -0.000000695 33 1 0.000000303 0.000001858 0.000000808 34 1 0.000000098 0.000001016 -0.000000589 35 1 0.000000155 0.000001159 0.000001076 36 1 0.000000034 0.000000046 0.000000458 37 1 -0.000000246 -0.000001025 -0.000001385 38 1 -0.000000363 -0.000001911 -0.000001038 39 1 -0.000000484 -0.000002872 -0.000000640 40 1 -0.000000302 -0.000002382 0.000001120 41 1 -0.000000195 -0.000001440 0.000000725 42 1 0.000000155 0.000000818 0.000000455 43 1 0.000000102 0.000000747 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000070 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 93 116 117 118 120 122 123 128 129 130 153 166 DE= -1.18D-11 DEPred=-2.73D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00011 0.00139 0.00219 0.00364 0.00530 Eigenvalues --- 0.00999 0.01184 0.01465 0.01613 0.01752 Eigenvalues --- 0.01827 0.01891 0.01932 0.01951 0.02000 Eigenvalues --- 0.02084 0.02122 0.02150 0.02170 0.02191 Eigenvalues --- 0.02204 0.02209 0.02246 0.02279 0.02328 Eigenvalues --- 0.02518 0.02557 0.02746 0.02860 0.03075 Eigenvalues --- 0.03187 0.03613 0.03940 0.05114 0.05347 Eigenvalues --- 0.05839 0.05865 0.06345 0.06609 0.06878 Eigenvalues --- 0.07404 0.07801 0.08985 0.10330 0.11864 Eigenvalues --- 0.12808 0.13220 0.14741 0.15069 0.15441 Eigenvalues --- 0.15602 0.15821 0.15974 0.16012 0.16085 Eigenvalues --- 0.16353 0.17087 0.17853 0.18778 0.20436 Eigenvalues --- 0.21363 0.22194 0.22319 0.22774 0.23181 Eigenvalues --- 0.23991 0.24154 0.24441 0.24791 0.25298 Eigenvalues --- 0.25343 0.26029 0.26451 0.27972 0.28641 Eigenvalues --- 0.29504 0.30382 0.30618 0.31173 0.32233 Eigenvalues --- 0.32622 0.33781 0.33914 0.34334 0.34750 Eigenvalues --- 0.35055 0.35105 0.35132 0.35339 0.35418 Eigenvalues --- 0.35500 0.35635 0.35695 0.35858 0.35944 Eigenvalues --- 0.36195 0.36443 0.36958 0.38635 0.40469 Eigenvalues --- 0.42065 0.42623 0.43762 0.45793 0.45933 Eigenvalues --- 0.47008 0.47379 0.48047 0.48640 0.49476 Eigenvalues --- 0.49547 0.51632 0.52171 0.52450 0.53303 Eigenvalues --- 0.55020 0.55881 0.56681 0.60703 0.61103 Eigenvalues --- 0.64308 0.67286 1.29688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.53196520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72395 0.27605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 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-0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.224098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646923 5.300942 7.296880 2 9 0 -1.111835 7.920873 3.842833 3 9 0 3.888545 9.620327 3.883653 4 8 0 3.115291 5.624543 4.903760 5 1 0 3.257236 5.387640 3.965626 6 7 0 5.256033 7.457444 0.950134 7 7 0 4.349336 6.053432 2.457872 8 7 0 4.951166 7.088695 3.082015 9 7 0 2.054257 7.542683 8.479329 10 7 0 -0.390978 9.413483 15.446531 11 6 0 4.555412 6.320507 1.180838 12 6 0 5.483268 7.914969 2.169713 13 6 0 4.939541 7.173740 4.534422 14 6 0 3.539834 6.927046 5.063278 15 6 0 2.419473 8.005377 4.927425 16 6 0 1.063618 7.509129 4.595350 17 6 0 0.117127 8.359815 4.155049 18 6 0 0.345508 9.791156 4.256590 19 6 0 1.633112 10.179868 4.202725 20 6 0 2.658686 9.344425 4.365306 21 6 0 3.075530 7.577849 6.296612 22 6 0 2.296272 6.917818 7.364832 23 6 0 1.009133 5.522557 8.872331 24 6 0 1.323793 6.765008 9.351216 25 6 0 0.953308 7.318349 10.667594 26 6 0 0.295851 6.536065 11.626638 27 6 0 -0.053111 7.070038 12.856708 28 6 0 0.257743 8.404730 13.144198 29 6 0 0.917553 9.195922 12.197673 30 6 0 1.260847 8.651221 10.969334 31 6 0 -0.101632 8.963451 14.419502 32 1 0 4.187292 5.673298 0.398040 33 1 0 6.011066 8.818780 2.437584 34 1 0 0.834582 6.458324 4.722740 35 1 0 -0.486007 10.427077 4.555267 36 1 0 3.702726 8.371903 6.689569 37 1 0 0.445193 4.733811 9.348262 38 1 0 0.056526 5.499022 11.418404 39 1 0 -0.561419 6.461180 13.595703 40 1 0 1.156006 10.228412 12.427132 41 1 0 1.771319 9.254553 10.228320 42 1 0 5.326021 8.148704 4.820269 43 1 0 5.584853 6.391834 4.943743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138602 0.000000 3 F 5.944079 5.281440 0.000000 4 O 2.826278 4.926184 4.195811 0.000000 5 H 3.701065 5.051844 4.280293 0.977940 0.000000 6 N 7.612973 7.009438 3.892765 4.855251 4.168029 7 N 5.593325 5.935472 3.868840 2.772937 1.977191 8 N 5.646164 6.166955 2.860235 2.972025 2.558076 9 N 2.567003 5.627101 5.366699 4.194013 5.144403 10 N 9.353226 11.721490 12.331149 11.738825 12.701498 11 C 6.848708 6.462590 4.317260 4.051970 3.211004 12 C 6.916540 6.804024 2.896373 4.281166 3.816794 13 C 4.688271 6.136420 2.741146 2.421634 2.518696 14 C 3.349076 4.910723 2.960891 1.379202 1.911668 15 C 3.677652 3.695079 2.419855 2.480543 2.911950 16 C 3.537598 2.338463 3.597761 2.802881 3.115963 17 C 4.644145 1.341826 3.985743 4.126896 4.327816 18 C 5.576654 2.406865 3.566704 5.044918 5.287133 19 C 5.777361 3.573137 2.345607 4.841414 5.065515 20 C 5.095837 4.064026 1.349320 3.786284 4.021711 21 C 2.868058 4.865462 3.264212 2.399379 3.203674 22 C 1.743720 5.002578 4.685883 2.898315 3.849611 23 C 1.714040 5.962070 7.068921 4.493980 5.398882 24 C 2.543265 6.132747 6.680198 4.928488 5.885569 25 C 3.989078 7.155782 7.741871 6.384742 7.345209 26 C 4.700822 8.030374 9.076009 7.346918 8.293358 27 C 6.077129 9.115633 10.127010 8.682028 9.635362 28 C 6.764203 9.414098 10.020883 9.154225 10.116619 29 C 6.302429 8.691808 8.839108 8.413440 9.367162 30 C 4.986014 7.546526 7.619110 7.027869 7.980505 31 C 8.197753 10.675833 11.285261 10.585190 11.547811 32 H 7.361122 6.708125 5.274257 4.631746 3.697874 33 H 7.418470 7.315509 2.690481 4.966959 4.657383 34 H 2.936942 2.588788 4.475379 2.435076 2.754785 35 H 6.192180 2.679605 4.498735 6.012914 6.305194 36 H 3.745124 5.611357 3.076728 3.328991 4.064991 37 H 2.444169 6.549157 8.099177 5.260839 6.108015 38 H 4.422166 8.038639 9.404361 7.198082 8.111773 39 H 6.774813 9.876849 11.140301 9.474600 10.415037 40 H 7.130248 9.173769 8.990416 9.035239 9.972228 41 H 4.923398 7.132021 6.698600 6.582870 7.508815 42 H 5.270590 6.515618 2.260367 3.356439 3.554400 43 H 4.715357 6.956694 3.797950 2.586324 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182140 6.613864 6.142408 0.000000 10 N 15.679934 14.229047 13.668372 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412439 12 C 1.322247 2.198672 1.340954 7.190825 14.595418 13 C 3.609400 2.432179 1.454941 4.901354 12.349292 14 C 4.488275 2.864723 2.437907 3.775626 11.377416 15 C 4.915806 3.692310 3.264248 3.600485 10.978752 16 C 5.555773 4.181364 4.192848 4.008464 11.112630 17 C 6.123244 5.109932 5.112248 4.808281 11.351914 18 C 6.363342 5.765120 5.467632 5.080057 11.220510 19 C 5.578216 5.239261 4.671276 5.041969 11.450217 20 C 4.687250 4.162600 3.462747 4.531754 11.493423 21 C 5.775285 4.322308 3.753786 2.410081 9.955263 22 C 7.085177 5.388924 5.041844 1.300434 8.874881 23 C 9.194626 7.251487 7.177755 2.308169 7.766578 24 C 9.301621 7.561643 7.250206 1.377876 6.863507 25 C 10.628350 8.973993 8.577681 2.459861 5.388407 26 C 11.808475 10.036431 9.746176 3.743104 4.831444 27 C 13.042377 11.338025 10.981246 4.881172 3.508999 28 C 13.212700 11.681922 11.180684 5.072631 2.595989 29 C 12.179977 10.794262 10.188506 4.225089 3.509226 30 C 10.852234 9.419780 8.847019 2.838747 4.832687 31 C 14.573829 13.090451 12.553250 6.477044 1.158032 32 H 2.151788 2.100873 3.128989 8.564559 16.168074 33 H 2.153095 3.226285 2.128820 7.333992 14.511118 34 H 5.897459 4.200840 4.476115 4.095779 11.190829 35 H 7.401806 6.848969 6.548138 5.492807 10.938740 36 H 6.015822 4.868333 4.027365 2.570661 9.722535 37 H 10.054398 8.028774 8.069394 3.351700 7.732231 38 H 11.851370 9.951217 9.796935 4.099469 5.634631 39 H 13.955132 12.179206 11.887809 5.847110 3.488654 40 H 12.498399 11.270047 10.563724 4.858513 3.489131 41 H 10.072615 8.790518 8.116159 2.463640 5.650709 42 H 3.932007 3.305298 2.070184 4.945748 12.132650 43 H 4.146391 2.796529 2.086434 5.127371 12.455901 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622934 1.516485 0.000000 15 C 4.630112 4.123105 2.682688 1.560918 0.000000 16 C 5.026364 5.057838 3.890884 2.586392 1.481512 17 C 5.718661 5.738895 4.980600 3.820030 2.454177 18 C 6.263302 5.854204 5.294639 4.365500 2.817864 19 C 5.706689 4.907810 4.480993 3.867427 2.423213 20 C 4.783565 3.852562 3.153216 2.665954 1.471819 21 C 5.471938 4.789796 2.596759 1.469773 1.577297 22 C 6.610770 6.175802 3.881185 2.616044 2.671876 23 C 8.507167 8.406344 6.082102 4.783923 4.869881 24 C 8.797501 8.378403 6.036738 4.829442 4.723236 25 C 10.196538 9.648341 7.316199 6.184787 5.964159 26 C 11.282955 10.874011 8.501178 7.331711 7.179701 27 C 12.574825 12.065541 9.705554 8.582963 8.358353 28 C 12.881612 12.164921 9.877389 8.846295 8.505758 29 C 11.952936 11.092636 8.887689 7.932449 7.518621 30 C 10.587778 9.787964 7.558032 6.561102 6.185806 31 C 14.280597 13.503620 11.239720 10.244323 9.867796 32 H 1.080353 3.137430 4.463951 4.873964 5.392504 33 H 3.152731 1.080371 2.872464 4.071844 4.445275 34 H 5.138933 5.500004 4.171087 2.766597 2.224218 35 H 7.325749 6.901724 6.326232 5.358703 3.800650 36 H 5.939816 4.879367 2.758616 2.181505 2.210482 37 H 9.279996 9.329177 7.023210 5.722602 5.843349 38 H 11.212608 10.992026 8.604518 7.386496 7.348343 39 H 13.428724 13.007882 10.624271 9.478375 9.295661 40 H 12.381713 11.370658 9.270439 8.414749 7.923626 41 H 9.910436 8.972971 6.840167 5.934863 5.484527 42 H 4.145070 2.665484 1.087028 2.177605 2.912052 43 H 3.901832 3.166308 1.093320 2.117272 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635679 3.734957 4.063673 3.638054 2.650376 22 C 3.088546 4.138929 4.660764 4.591260 3.875168 23 C 4.716143 5.576598 6.321899 6.624584 6.135224 24 C 4.820754 5.567728 6.005816 6.185782 5.770150 25 C 6.076242 6.648089 6.898200 7.102461 6.836090 26 C 7.139702 7.693026 8.057028 8.377354 8.136143 27 C 8.348049 8.798373 9.029143 9.349107 9.199488 28 C 8.633327 8.990360 8.995524 9.219148 9.149672 29 C 7.788576 8.125487 7.983880 8.086987 8.024934 30 C 6.478499 6.915742 6.870097 6.947111 6.785844 31 C 9.999342 10.284514 10.206362 10.434153 10.433185 32 H 5.544819 6.156195 6.826746 6.427179 5.617207 33 H 5.554132 6.156204 6.029332 4.912714 3.902674 34 H 1.082994 2.110138 3.400626 3.841608 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331263 36 H 3.477790 4.390951 4.382303 3.706269 2.727273 37 H 5.538503 6.342317 7.177172 7.585990 7.140530 38 H 7.183929 7.806672 8.354491 8.744253 8.444203 39 H 9.205721 9.653558 9.956420 10.337923 10.192272 40 H 8.290950 8.543903 8.222279 8.238378 8.248183 41 H 5.939504 6.357792 6.162990 6.097795 5.930466 42 H 4.315984 5.255441 5.274551 4.259644 2.958279 43 H 4.670256 5.864386 6.283177 5.523999 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100911 4.723389 3.020295 2.507315 1.401422 27 C 7.285680 5.975238 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207721 4.267536 2.792418 29 C 6.488262 5.517877 4.955795 3.765195 2.422334 30 C 5.126357 4.131492 3.774828 2.485975 1.400776 31 C 8.831512 7.726766 6.621530 5.705481 4.230375 32 H 6.297338 7.325366 9.051907 9.463129 10.891675 33 H 5.004935 6.456867 8.791495 8.601559 9.775749 34 H 2.958421 3.054231 4.257374 4.664351 6.007914 35 H 4.882103 5.286741 6.702746 6.299782 7.006879 36 H 1.085501 2.132711 4.487612 3.914818 4.949137 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298306 4.843644 2.718548 2.735316 2.162842 39 H 8.231105 6.870129 5.065362 4.654246 3.406312 40 H 6.949341 6.155251 5.899429 4.635147 3.406689 41 H 4.468852 3.733024 4.043196 2.677205 2.147321 42 H 2.751395 4.143581 6.476988 6.201768 7.348559 43 H 3.087651 4.117414 6.093165 6.141800 7.421059 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915078 13.234436 13.614941 12.740934 11.365930 33 H 11.059529 12.181563 12.161568 11.015690 9.766443 34 H 6.925322 8.205098 8.662690 7.960901 6.634036 35 H 8.108981 8.964989 8.855099 7.867153 6.880801 36 H 6.273097 7.337218 7.316503 6.226990 4.935300 37 H 2.908852 4.244462 5.283929 5.315327 4.317322 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155662 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615676 9.730515 9.748886 8.657791 7.388449 43 H 8.523816 9.739693 9.983853 9.070066 7.753039 31 32 33 34 35 31 C 0.000000 32 H 15.027354 0.000000 33 H 13.451853 4.168927 0.000000 34 H 10.058795 5.528106 6.131042 0.000000 35 H 9.979633 7.856251 7.020196 4.186049 0.000000 36 H 8.635678 6.862988 4.858756 3.969439 5.130738 37 H 6.626186 9.746405 9.768490 4.951871 7.500214 38 H 4.586270 11.770388 11.275303 6.808638 8.466565 39 H 2.674212 14.048107 13.162806 8.982111 9.872361 40 H 2.674195 13.215022 11.195970 8.583387 8.043751 41 H 4.599858 10.737631 8.880367 6.245621 6.217223 42 H 11.057509 5.194270 2.568166 4.799991 6.248270 43 H 11.346336 4.809666 3.514621 4.755874 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626470 2.241004 0.000000 39 H 8.338374 4.694446 2.459316 0.000000 40 H 6.546147 6.338402 4.959185 4.301994 0.000000 41 H 4.127004 4.792726 4.296607 4.958213 2.482295 42 H 2.485797 7.482426 8.850072 10.701305 8.920683 43 H 3.242065 6.968855 8.560418 10.613100 9.504480 41 42 43 41 H 0.000000 42 H 6.565503 0.000000 43 H 7.117932 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277823 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4041081343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000021 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2482 2407. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000088 -0.000000123 -0.000001082 2 9 0.000000217 0.000001423 -0.000000044 3 9 0.000000372 0.000001261 0.000000906 4 8 0.000000060 0.000000829 -0.000000507 5 1 0.000000139 0.000001271 -0.000001108 6 7 0.000000387 0.000002390 0.000000083 7 7 0.000000184 0.000001982 -0.000000499 8 7 0.000000283 0.000001381 -0.000000008 9 7 -0.000000183 -0.000000629 0.000000024 10 7 -0.000000536 -0.000003706 0.000000587 11 6 0.000000462 0.000002719 -0.000000469 12 6 0.000000281 0.000001999 0.000000336 13 6 0.000000040 0.000000927 0.000000061 14 6 0.000000163 0.000001192 -0.000000082 15 6 0.000000012 0.000000563 -0.000000039 16 6 0.000000114 0.000000994 -0.000000189 17 6 0.000000276 0.000001646 0.000000231 18 6 0.000000159 0.000000961 0.000000841 19 6 -0.000000072 0.000001446 0.000001179 20 6 0.000000412 0.000000999 0.000000992 21 6 0.000000191 0.000000079 0.000000275 22 6 -0.000000127 -0.000000250 -0.000000366 23 6 -0.000000219 -0.000000874 -0.000000975 24 6 -0.000000100 -0.000001014 -0.000000490 25 6 -0.000000272 -0.000001626 -0.000000192 26 6 -0.000000383 -0.000002026 -0.000000486 27 6 -0.000000401 -0.000002491 -0.000000438 28 6 -0.000000391 -0.000002677 0.000000250 29 6 -0.000000379 -0.000002383 0.000000713 30 6 -0.000000235 -0.000001707 0.000000417 31 6 -0.000000426 -0.000003240 0.000000399 32 1 0.000000391 0.000002810 -0.000000701 33 1 0.000000397 0.000001845 0.000000754 34 1 0.000000130 0.000000972 -0.000000561 35 1 0.000000342 0.000001071 0.000001059 36 1 0.000000063 0.000000053 0.000000367 37 1 -0.000000262 -0.000001026 -0.000001353 38 1 -0.000000346 -0.000001943 -0.000001105 39 1 -0.000000479 -0.000002853 -0.000000679 40 1 -0.000000292 -0.000002407 0.000001097 41 1 -0.000000145 -0.000001448 0.000000683 42 1 0.000000173 0.000000835 0.000000438 43 1 0.000000088 0.000000775 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000069 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 90 91 93 116 117 118 120 122 123 128 129 130 146 153 167 DE= 1.20D-10 DEPred=-2.22D-11 R=-5.38D+00 Trust test=-5.38D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00016 0.00187 0.00251 0.00277 0.00596 Eigenvalues --- 0.01083 0.01161 0.01429 0.01597 0.01714 Eigenvalues --- 0.01805 0.01828 0.01934 0.01978 0.01994 Eigenvalues --- 0.02087 0.02122 0.02152 0.02174 0.02195 Eigenvalues --- 0.02205 0.02210 0.02220 0.02257 0.02355 Eigenvalues --- 0.02442 0.02545 0.02706 0.02838 0.03057 Eigenvalues --- 0.03215 0.03630 0.03753 0.05046 0.05427 Eigenvalues --- 0.05831 0.05881 0.06501 0.06630 0.06956 Eigenvalues --- 0.07411 0.07758 0.08986 0.10243 0.11948 Eigenvalues --- 0.12731 0.13300 0.14931 0.15067 0.15425 Eigenvalues --- 0.15549 0.15821 0.15958 0.16007 0.16083 Eigenvalues --- 0.16258 0.17114 0.17871 0.18864 0.20511 Eigenvalues --- 0.21391 0.22112 0.22349 0.22797 0.23175 Eigenvalues --- 0.23982 0.24182 0.24456 0.24763 0.25152 Eigenvalues --- 0.25314 0.26025 0.26669 0.28013 0.28632 Eigenvalues --- 0.29288 0.30504 0.30628 0.31557 0.32174 Eigenvalues --- 0.32745 0.33591 0.33963 0.34298 0.34818 Eigenvalues --- 0.35027 0.35111 0.35157 0.35403 0.35419 Eigenvalues --- 0.35510 0.35645 0.35734 0.35782 0.35937 Eigenvalues --- 0.36203 0.36396 0.37161 0.38896 0.41348 Eigenvalues --- 0.42062 0.42636 0.43934 0.45859 0.46013 Eigenvalues --- 0.47151 0.47533 0.48344 0.48949 0.49428 Eigenvalues --- 0.50094 0.52089 0.52347 0.52495 0.53244 Eigenvalues --- 0.55355 0.56164 0.56670 0.61118 0.61442 Eigenvalues --- 0.64497 0.67927 1.29534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.23639030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77818 0.22182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.01179 D91 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D92 -3.13112 -0.00000 -0.00000 0.00000 0.00000 -3.13112 D93 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D96 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 0.00000 0.00000 -0.00000 -0.00000 3.13357 D100 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D104 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D105 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000016 0.000004 NO Predicted change in Energy=-1.479304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646938 5.300934 7.296884 2 9 0 -1.111840 7.920881 3.842872 3 9 0 3.888542 9.620322 3.883643 4 8 0 3.115296 5.624538 4.903758 5 1 0 3.257230 5.387640 3.965621 6 7 0 5.256036 7.457444 0.950127 7 7 0 4.349318 6.053442 2.457861 8 7 0 4.951164 7.088694 3.082007 9 7 0 2.054264 7.542679 8.479327 10 7 0 -0.391006 9.413496 15.446513 11 6 0 4.555397 6.320518 1.180827 12 6 0 5.483279 7.914963 2.169706 13 6 0 4.939545 7.173736 4.534414 14 6 0 3.539840 6.927042 5.063275 15 6 0 2.419479 8.005372 4.927427 16 6 0 1.063621 7.509127 4.595361 17 6 0 0.117126 8.359818 4.155079 18 6 0 0.345511 9.791158 4.256627 19 6 0 1.633115 10.179867 4.202751 20 6 0 2.658690 9.344422 4.365313 21 6 0 3.075541 7.577842 6.296612 22 6 0 2.296283 6.917812 7.364833 23 6 0 1.009144 5.522552 8.872332 24 6 0 1.323800 6.765005 9.351214 25 6 0 0.953309 7.318349 10.667590 26 6 0 0.295857 6.536064 11.626637 27 6 0 -0.053112 7.070041 12.856703 28 6 0 0.257730 8.404736 13.144186 29 6 0 0.917537 9.195929 12.197660 30 6 0 1.260837 8.651225 10.969324 31 6 0 -0.101653 8.963461 14.419487 32 1 0 4.187267 5.673317 0.398029 33 1 0 6.011092 8.818764 2.437580 34 1 0 0.834585 6.458322 4.722746 35 1 0 -0.485999 10.427079 4.555319 36 1 0 3.702739 8.371895 6.689568 37 1 0 0.445204 4.733806 9.348264 38 1 0 0.056541 5.499018 11.418407 39 1 0 -0.561417 6.461182 13.595700 40 1 0 1.155981 10.228422 12.427115 41 1 0 1.771307 9.254557 10.228309 42 1 0 5.326026 8.148699 4.820261 43 1 0 5.584858 6.391829 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138596 0.000000 3 F 5.944082 5.281438 0.000000 4 O 2.826278 4.926190 4.195811 0.000000 5 H 3.701064 5.051846 4.280288 0.977940 0.000000 6 N 7.612979 7.009464 3.892762 4.855256 4.168035 7 N 5.593323 5.935472 3.868824 2.772937 1.977192 8 N 5.646166 6.166966 2.860232 2.972026 2.558080 9 N 2.567004 5.627075 5.366702 4.194014 5.144401 10 N 9.353226 11.721433 12.331151 11.738826 12.701497 11 C 6.848710 6.462601 4.317246 4.051973 3.211008 12 C 6.916546 6.804051 2.896379 4.281171 3.816800 13 C 4.688271 6.136425 2.741148 2.421634 2.518699 14 C 3.349076 4.910726 2.960893 1.379202 1.911667 15 C 3.677652 3.695079 2.419855 2.480542 2.911944 16 C 3.537597 2.338463 3.597759 2.802883 3.115959 17 C 4.644140 1.341826 3.985741 4.126900 4.327816 18 C 5.576646 2.406865 3.566704 5.044920 5.287132 19 C 5.777355 3.573137 2.345608 4.841415 5.065513 20 C 5.095836 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865458 3.264218 2.399379 3.203672 22 C 1.743720 5.002565 4.685887 2.898315 3.849609 23 C 1.714040 5.962049 7.068924 4.493981 5.398880 24 C 2.543265 6.132718 6.680201 4.928488 5.885567 25 C 3.989078 7.155743 7.741874 6.384743 7.345208 26 C 4.700822 8.030338 9.076012 7.346919 8.293357 27 C 6.077129 9.115590 10.127013 8.682029 9.635361 28 C 6.764203 9.414048 10.020884 9.154226 10.116617 29 C 6.302429 8.691755 8.839110 8.413441 9.367160 30 C 4.986014 7.546478 7.619112 7.027869 7.980503 31 C 8.197753 10.675778 11.285262 10.585191 11.547809 32 H 7.361124 6.708131 5.274239 4.631749 3.697877 33 H 7.418477 7.315545 2.690504 4.966966 4.657389 34 H 2.936945 2.588789 4.475377 2.435078 2.754779 35 H 6.192169 2.679605 4.498736 6.012914 6.305192 36 H 3.745124 5.611351 3.076737 3.328991 4.064990 37 H 2.444169 6.549136 8.099179 5.260840 6.108015 38 H 4.422166 8.038611 9.404363 7.198083 8.111771 39 H 6.774813 9.876809 11.140304 9.474600 10.415036 40 H 7.130248 9.173712 8.990417 9.035240 9.972226 41 H 4.923398 7.131972 6.698601 6.582871 7.508813 42 H 5.270590 6.515620 2.260373 3.356439 3.554402 43 H 4.715357 6.956698 3.797953 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613861 6.142410 0.000000 10 N 15.679937 14.229044 13.668376 7.617150 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412436 12 C 1.322247 2.198672 1.340954 7.190831 14.595424 13 C 3.609401 2.432180 1.454941 4.901358 12.349299 14 C 4.488279 2.864719 2.437908 3.775627 11.377417 15 C 4.915812 3.692298 3.264247 3.600481 10.978743 16 C 5.555786 4.181355 4.192851 4.008453 11.112608 17 C 6.123267 5.109928 5.112256 4.808258 11.351868 18 C 6.363366 5.765115 5.467640 5.080029 11.220455 19 C 5.578236 5.239254 4.671282 5.041947 11.450177 20 C 4.687259 4.162589 3.462748 4.531746 11.493407 21 C 5.775289 4.322304 3.753787 2.410080 9.955262 22 C 7.085182 5.388920 5.041845 1.300434 8.874880 23 C 9.194631 7.251486 7.177757 2.308169 7.766577 24 C 9.301625 7.561640 7.250208 1.377876 6.863507 25 C 10.628353 8.973991 8.577684 2.459861 5.388407 26 C 11.808479 10.036429 9.746178 3.743104 4.831444 27 C 13.042381 11.338023 10.981249 4.881172 3.508998 28 C 13.212703 11.681919 11.180687 5.072631 2.595989 29 C 12.179980 10.794259 10.188509 4.225089 3.509226 30 C 10.852237 9.419777 8.847022 2.838747 4.832686 31 C 14.573832 13.090448 12.553253 6.477044 1.158032 32 H 2.151788 2.100872 3.128989 8.564555 16.168067 33 H 2.153095 3.226285 2.128820 7.334003 14.511130 34 H 5.897469 4.200831 4.476117 4.095772 11.190813 35 H 7.401832 6.848965 6.548146 5.492771 10.938668 36 H 6.015825 4.868330 4.027366 2.570662 9.722538 37 H 10.054403 8.028773 8.069397 3.351700 7.732230 38 H 11.851374 9.951216 9.796937 4.099468 5.634631 39 H 13.955136 12.179205 11.887812 5.847110 3.488654 40 H 12.498401 11.270043 10.563728 4.858513 3.489131 41 H 10.072617 8.790514 8.116162 2.463641 5.650709 42 H 3.932006 3.305298 2.070183 4.945751 12.132658 43 H 4.146389 2.796537 2.086435 5.127376 12.455915 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622939 1.516485 0.000000 15 C 4.630107 4.123114 2.682687 1.560916 0.000000 16 C 5.026364 5.057853 3.890885 2.586393 1.481512 17 C 5.718668 5.738919 4.980603 3.820032 2.454177 18 C 6.263309 5.854230 5.294640 4.365499 2.817863 19 C 5.706692 4.907833 4.480994 3.867425 2.423212 20 C 4.783560 3.852577 3.153216 2.665953 1.471819 21 C 5.471937 4.789802 2.596758 1.469773 1.577298 22 C 6.610770 6.175807 3.881186 2.616044 2.671874 23 C 8.507168 8.406349 6.082104 4.783924 4.869878 24 C 8.797501 8.378409 6.036741 4.829442 4.723232 25 C 10.196537 9.648347 7.316203 6.184788 5.964153 26 C 11.282955 10.874017 8.501182 7.331712 7.179697 27 C 12.574825 12.065547 9.705559 8.582964 8.358347 28 C 12.881610 12.164927 9.877395 8.846296 8.505750 29 C 11.952933 11.092643 8.887696 7.932450 7.518613 30 C 10.587776 9.787971 7.558038 6.561103 6.185798 31 C 14.280594 13.503627 11.239727 10.244324 9.867788 32 H 1.080353 3.137429 4.463951 4.873963 5.392496 33 H 3.152731 1.080371 2.872463 4.071852 4.445293 34 H 5.138932 5.500015 4.171089 2.766598 2.224218 35 H 7.325757 6.901750 6.326231 5.358700 3.800649 36 H 5.939815 4.879371 2.758617 2.181505 2.210483 37 H 9.279998 9.329183 7.023212 5.722603 5.843347 38 H 11.212609 10.992030 8.604520 7.386496 7.348340 39 H 13.428724 13.007889 10.624275 9.478376 9.295656 40 H 12.381709 11.370665 9.270447 8.414750 7.923616 41 H 9.910432 8.972977 6.840174 5.934863 5.484518 42 H 4.145068 2.665483 1.087028 2.177605 2.912052 43 H 3.901836 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063665 3.638047 2.650375 22 C 3.088541 4.138917 4.660748 4.591248 3.875164 23 C 4.716135 5.576581 6.321878 6.624569 6.135219 24 C 4.820742 5.567703 6.005787 6.185761 5.770142 25 C 6.076226 6.648057 6.898162 7.102433 6.836080 26 C 7.139688 7.692997 8.056993 8.377329 8.136134 27 C 8.348033 8.798339 9.029102 9.349078 9.199477 28 C 8.633307 8.990320 8.995475 9.219113 9.149658 29 C 7.788554 8.125444 7.983828 8.086949 8.024918 30 C 6.478479 6.915702 6.870049 6.947075 6.785829 31 C 9.999320 10.284470 10.206310 10.434115 10.433170 32 H 5.544814 6.156197 6.826749 6.427177 5.617198 33 H 5.554156 6.156238 6.029369 4.912750 3.902701 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390945 4.382293 3.706260 2.727271 37 H 5.538495 6.342300 7.177152 7.585975 7.140525 38 H 7.183919 7.806650 8.354463 8.744234 8.444196 39 H 9.205707 9.653526 9.956382 10.337896 10.192262 40 H 8.290926 8.543856 8.222222 8.238336 8.248166 41 H 5.939482 6.357751 6.162939 6.097757 5.930450 42 H 4.315986 5.255443 5.274551 4.259643 2.958279 43 H 4.670257 5.864388 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865866 3.587786 2.539873 1.475228 0.000000 26 C 6.100910 4.723389 3.020294 2.507315 1.401422 27 C 7.285679 5.975237 4.404353 3.778542 2.422139 28 C 7.450711 6.306153 5.207720 4.267536 2.792418 29 C 6.488262 5.517877 4.955794 3.765195 2.422334 30 C 5.126357 4.131492 3.774827 2.485975 1.400777 31 C 8.831511 7.726766 6.621530 5.705481 4.230375 32 H 6.297336 7.325364 9.051907 9.463127 10.891671 33 H 5.004946 6.456877 8.791504 8.601569 9.775760 34 H 2.958423 3.054229 4.257370 4.664344 6.007903 35 H 4.882092 5.286721 6.702719 6.299744 7.006829 36 H 1.085501 2.132712 4.487613 3.914819 4.949139 37 H 4.931510 3.482869 1.080120 2.213076 2.945955 38 H 6.298305 4.843643 2.718548 2.735315 2.162842 39 H 8.231104 6.870128 5.065362 4.654246 3.406312 40 H 6.949341 6.155251 5.899428 4.635147 3.406689 41 H 4.468852 3.733024 4.043195 2.677205 2.147322 42 H 2.751395 4.143583 6.476991 6.201771 7.348564 43 H 3.087650 4.117416 6.093168 6.141806 7.421067 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455464 3.722565 32 H 11.915076 13.234433 13.614935 12.740927 11.365924 33 H 11.059539 12.181574 12.161580 11.015703 9.766456 34 H 6.925314 8.205087 8.662675 7.960886 6.634022 35 H 8.108935 8.964935 8.855035 7.867084 6.880738 36 H 6.273099 7.337219 7.316506 6.226994 4.935303 37 H 2.908851 4.244461 5.283928 5.315326 4.317321 38 H 1.084479 2.132799 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408910 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393443 2.147255 1.083371 42 H 8.615680 9.730521 9.748894 8.657799 7.388456 43 H 8.523823 9.739702 9.983864 9.070079 7.753050 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451866 4.168926 0.000000 34 H 10.058779 5.528100 6.131060 0.000000 35 H 9.979564 7.856255 7.020235 4.186049 0.000000 36 H 8.635681 6.862985 4.858765 3.969441 5.130723 37 H 6.626185 9.746406 9.768498 4.951867 7.500187 38 H 4.586270 11.770387 11.275311 6.808633 8.466528 39 H 2.674212 14.048105 13.162816 8.982101 9.872310 40 H 2.674194 13.215014 11.195984 8.583370 8.043676 41 H 4.599858 10.737623 8.880380 6.245606 6.217157 42 H 11.057517 5.194269 2.568165 4.799993 6.248267 43 H 11.346349 4.809671 3.514611 4.755875 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626469 2.241004 0.000000 39 H 8.338376 4.694446 2.459316 0.000000 40 H 6.546152 6.338401 4.959185 4.301993 0.000000 41 H 4.127009 4.792725 4.296606 4.958213 2.482295 42 H 2.485798 7.482429 8.850074 10.701310 8.920692 43 H 3.242064 6.968859 8.560421 10.613108 9.504494 41 42 43 41 H 0.000000 42 H 6.565511 0.000000 43 H 7.117945 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277831 0.0637784 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4047905845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. 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 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3050 2902. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000123 -0.000001028 2 9 0.000000136 0.000001420 -0.000000109 3 9 0.000000186 0.000001286 0.000001063 4 8 0.000000086 0.000000884 -0.000000776 5 1 0.000000148 0.000001244 -0.000000927 6 7 0.000000331 0.000002548 0.000000152 7 7 0.000000396 0.000001861 -0.000000556 8 7 0.000000207 0.000001635 -0.000000022 9 7 -0.000000083 -0.000000726 -0.000000011 10 7 -0.000000499 -0.000003687 0.000000678 11 6 0.000000355 0.000002409 -0.000000420 12 6 0.000000302 0.000002001 0.000000418 13 6 0.000000141 0.000000975 0.000000007 14 6 0.000000104 0.000000694 -0.000000221 15 6 0.000000060 0.000001009 0.000000223 16 6 0.000000208 0.000001010 -0.000000049 17 6 0.000000285 0.000001231 0.000000207 18 6 0.000000255 0.000001237 0.000000791 19 6 0.000000391 0.000001163 0.000001082 20 6 0.000000227 0.000001118 0.000000766 21 6 0.000000053 0.000000276 0.000000073 22 6 -0.000000030 -0.000000222 -0.000000319 23 6 -0.000000191 -0.000000808 -0.000000952 24 6 -0.000000231 -0.000001065 -0.000000407 25 6 -0.000000261 -0.000001618 -0.000000219 26 6 -0.000000372 -0.000002008 -0.000000603 27 6 -0.000000393 -0.000002403 -0.000000340 28 6 -0.000000407 -0.000002653 0.000000332 29 6 -0.000000358 -0.000002380 0.000000741 30 6 -0.000000236 -0.000001779 0.000000417 31 6 -0.000000427 -0.000003329 0.000000226 32 1 0.000000406 0.000002798 -0.000000723 33 1 0.000000298 0.000001887 0.000000794 34 1 0.000000106 0.000001029 -0.000000595 35 1 0.000000188 0.000001164 0.000001063 36 1 0.000000027 0.000000057 0.000000451 37 1 -0.000000251 -0.000001036 -0.000001373 38 1 -0.000000383 -0.000001939 -0.000001080 39 1 -0.000000486 -0.000002873 -0.000000701 40 1 -0.000000272 -0.000002422 0.000001084 41 1 -0.000000161 -0.000001449 0.000000694 42 1 0.000000146 0.000000824 0.000000467 43 1 0.000000114 0.000000757 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000059 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 153 168 DE= -9.87D-11 DEPred=-1.48D-11 R= 6.67D+00 Trust test= 6.67D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00020 0.00161 0.00238 0.00268 0.00685 Eigenvalues --- 0.01069 0.01154 0.01411 0.01613 0.01714 Eigenvalues --- 0.01812 0.01828 0.01928 0.01974 0.02063 Eigenvalues --- 0.02090 0.02125 0.02158 0.02170 0.02187 Eigenvalues --- 0.02200 0.02206 0.02225 0.02269 0.02347 Eigenvalues --- 0.02495 0.02552 0.02681 0.02805 0.03075 Eigenvalues --- 0.03220 0.03632 0.03811 0.05038 0.05366 Eigenvalues --- 0.05833 0.05893 0.06514 0.06701 0.07034 Eigenvalues --- 0.07429 0.07760 0.09037 0.10318 0.11916 Eigenvalues --- 0.12764 0.13614 0.14804 0.15026 0.15396 Eigenvalues --- 0.15614 0.15813 0.15894 0.16004 0.16084 Eigenvalues --- 0.16195 0.17107 0.17849 0.18914 0.20576 Eigenvalues --- 0.21408 0.22098 0.22332 0.22837 0.23337 Eigenvalues --- 0.23973 0.24188 0.24462 0.24803 0.25195 Eigenvalues --- 0.25319 0.25982 0.26728 0.28075 0.28688 Eigenvalues --- 0.29639 0.30495 0.30685 0.31604 0.32202 Eigenvalues --- 0.32773 0.33654 0.34245 0.34341 0.34872 Eigenvalues --- 0.35078 0.35126 0.35268 0.35387 0.35424 Eigenvalues --- 0.35502 0.35718 0.35796 0.35919 0.35946 Eigenvalues --- 0.36237 0.36600 0.37431 0.39039 0.41582 Eigenvalues --- 0.42085 0.42676 0.44755 0.45902 0.46151 Eigenvalues --- 0.46765 0.47235 0.48296 0.48625 0.49490 Eigenvalues --- 0.50336 0.52073 0.52316 0.52642 0.53178 Eigenvalues --- 0.55312 0.55523 0.56714 0.60763 0.61827 Eigenvalues --- 0.64775 0.67905 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.93258766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96965155D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00021429 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56107 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 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2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 -0.00000 0.00000 0.00000 0.00000 2.71735 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 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09745 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00579 0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 -0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.20650 D60 -2.55851 -0.00000 0.00000 0.00001 0.00001 -2.55851 D61 2.32194 0.00000 0.00000 -0.00001 -0.00001 2.32193 D62 -0.03007 0.00000 0.00000 -0.00000 -0.00000 -0.03008 D63 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 -0.00001 -0.00001 -0.21001 D65 -0.02282 0.00000 0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 0.00000 0.00000 -0.00000 -0.00000 0.50800 D69 0.50609 -0.00000 0.00000 0.00001 0.00001 0.50610 D70 -2.43534 -0.00000 0.00000 -0.00000 -0.00000 -2.43534 D71 -0.27035 0.00000 0.00000 -0.00001 -0.00001 -0.27036 D72 2.65605 0.00000 0.00000 -0.00000 -0.00000 2.65605 D73 2.74674 -0.00000 0.00000 0.00003 0.00003 2.74676 D74 -0.25209 0.00000 0.00000 0.00001 0.00001 -0.25208 D75 -0.11272 -0.00000 0.00000 -0.00000 -0.00000 -0.11272 D76 3.01563 -0.00000 0.00000 0.00001 0.00001 3.01564 D77 1.20684 -0.00000 0.00000 -0.00000 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-0.00374 D96 3.13894 -0.00000 0.00000 0.00002 0.00002 3.13896 D97 -0.00247 -0.00000 0.00000 0.00001 0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13357 -0.00000 0.00000 0.00003 0.00003 3.13361 D100 -0.00532 -0.00000 0.00000 0.00002 0.00002 -0.00530 D101 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13787 -0.00000 0.00000 0.00002 0.00002 3.13789 D104 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D105 0.00209 -0.00000 0.00000 -0.00001 -0.00001 0.00208 D106 -3.14066 0.00000 0.00000 -0.00001 -0.00001 -3.14067 D107 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001256 0.000006 NO RMS Displacement 0.000214 0.000004 NO Predicted change in Energy=-9.361002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647047 5.300908 7.296917 2 9 0 -1.111858 7.920681 3.842860 3 9 0 3.888449 9.620372 3.883643 4 8 0 3.115379 5.624550 4.903780 5 1 0 3.257336 5.387637 3.965651 6 7 0 5.255980 7.457495 0.950122 7 7 0 4.349385 6.053453 2.457892 8 7 0 4.951159 7.088765 3.082010 9 7 0 2.054261 7.542692 8.479323 10 7 0 -0.390946 9.413516 15.446525 11 6 0 4.555427 6.320519 1.180852 12 6 0 5.483207 7.915053 2.169689 13 6 0 4.939555 7.173823 4.534414 14 6 0 3.539864 6.927074 5.063283 15 6 0 2.419454 8.005349 4.927416 16 6 0 1.063619 7.509037 4.595358 17 6 0 0.117085 8.359679 4.155064 18 6 0 0.345405 9.791028 4.256601 19 6 0 1.632988 10.179808 4.202714 20 6 0 2.658601 9.344409 4.365293 21 6 0 3.075537 7.577870 6.296610 22 6 0 2.296314 6.917819 7.364842 23 6 0 1.009234 5.522523 8.872357 24 6 0 1.323820 6.765002 9.351218 25 6 0 0.953310 7.318356 10.667586 26 6 0 0.295505 6.536193 11.626491 27 6 0 -0.053447 7.070175 12.856560 28 6 0 0.257755 8.404754 13.144189 29 6 0 0.917898 9.195829 12.197798 30 6 0 1.261182 8.651120 10.969459 31 6 0 -0.101608 8.963481 14.419495 32 1 0 4.187332 5.673281 0.398067 33 1 0 6.010947 8.818904 2.437540 34 1 0 0.834633 6.458222 4.722756 35 1 0 -0.486136 10.426912 4.555283 36 1 0 3.702693 8.371964 6.689553 37 1 0 0.445359 4.733743 9.348308 38 1 0 0.055877 5.499244 11.418143 39 1 0 -0.562026 6.461409 13.595446 40 1 0 1.156615 10.228234 12.427362 41 1 0 1.771911 9.254363 10.228549 42 1 0 5.325996 8.148806 4.820248 43 1 0 5.584906 6.391947 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138606 0.000000 3 F 5.944080 5.281447 0.000000 4 O 2.826278 4.926185 4.195821 0.000000 5 H 3.701066 5.051855 4.280312 0.977940 0.000000 6 N 7.612954 7.009410 3.892778 4.855232 4.168010 7 N 5.593310 5.935473 3.868867 2.772922 1.977174 8 N 5.646152 6.166940 2.860245 2.972013 2.558065 9 N 2.567002 5.627075 5.366682 4.194013 5.144404 10 N 9.353238 11.721489 12.331109 11.738826 12.701501 11 C 6.848688 6.462578 4.317286 4.051951 3.210983 12 C 6.916526 6.803999 2.896377 4.281152 3.816780 13 C 4.688266 6.136419 2.741155 2.421631 2.518693 14 C 3.349073 4.910723 2.960898 1.379202 1.911671 15 C 3.677655 3.695077 2.419857 2.480540 2.911951 16 C 3.537604 2.338461 3.597768 2.802880 3.115969 17 C 4.644147 1.341824 3.985749 4.126896 4.327827 18 C 5.576645 2.406864 3.566705 5.044912 5.287140 19 C 5.777365 3.573140 2.345609 4.841421 5.065532 20 C 5.095838 4.064024 1.349322 3.786287 4.021722 21 C 2.868057 4.865458 3.264207 2.399380 3.203677 22 C 1.743720 5.002572 4.685876 2.898316 3.849613 23 C 1.714039 5.962049 7.068912 4.493980 5.398881 24 C 2.543266 6.132710 6.680183 4.928491 5.885572 25 C 3.989082 7.155739 7.741848 6.384746 7.345212 26 C 4.700830 8.030093 9.075963 7.346946 8.293377 27 C 6.077139 9.115393 10.126959 8.682051 9.635377 28 C 6.764213 9.414079 10.020847 9.154228 10.116622 29 C 6.302436 8.692002 8.839095 8.413421 9.367153 30 C 4.986019 7.546740 7.619106 7.027848 7.980494 31 C 8.197765 10.675826 11.285223 10.585193 11.547815 32 H 7.361103 6.708115 5.274286 4.631728 3.697856 33 H 7.418454 7.315468 2.690457 4.966946 4.657370 34 H 2.936953 2.588789 4.475387 2.435073 2.754787 35 H 6.192168 2.679603 4.498733 6.012906 6.305200 36 H 3.745124 5.611347 3.076713 3.328995 4.064996 37 H 2.444164 6.549157 8.099172 5.260834 6.108011 38 H 4.422179 8.038151 9.404308 7.198137 8.111809 39 H 6.774824 9.876473 11.140238 9.474635 10.415060 40 H 7.130254 9.174118 8.990414 9.035206 9.972210 41 H 4.923399 7.132450 6.698621 6.582827 7.508791 42 H 5.270586 6.515619 2.260371 3.356438 3.554398 43 H 4.715356 6.956694 3.797958 2.586322 2.717143 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184909 1.350380 0.000000 9 N 8.182123 6.613853 6.142399 0.000000 10 N 15.679907 14.229031 13.668350 7.617146 0.000000 11 C 1.355258 1.320837 2.088350 7.811352 15.412419 12 C 1.322247 2.198674 1.340953 7.190814 14.595390 13 C 3.609397 2.432174 1.454939 4.901356 12.349276 14 C 4.488262 2.864716 2.437897 3.775623 11.377406 15 C 4.915780 3.692300 3.264228 3.600481 10.978749 16 C 5.555745 4.181356 4.192830 4.008452 11.112633 17 C 6.123220 5.109934 5.112234 4.808257 11.351906 18 C 6.363327 5.765126 5.467620 5.080019 11.220478 19 C 5.578210 5.239277 4.671273 5.041948 11.450187 20 C 4.687240 4.162610 3.462741 4.531739 11.493399 21 C 5.775272 4.322301 3.753776 2.410079 9.955252 22 C 7.085161 5.388912 5.041832 1.300433 8.874879 23 C 9.194606 7.251472 7.177744 2.308168 7.766596 24 C 9.301605 7.561633 7.250199 1.377877 6.863513 25 C 10.628332 8.973983 8.577673 2.459860 5.388412 26 C 11.808470 10.036442 9.746210 3.743117 4.831445 27 C 13.042366 11.338031 10.981269 4.881179 3.508999 28 C 13.212677 11.681908 11.180667 5.072628 2.595990 29 C 12.179942 10.794229 10.188450 4.225073 3.509228 30 C 10.852202 9.419747 8.846962 2.838726 4.832690 31 C 14.573805 13.090437 12.553230 6.477041 1.158032 32 H 2.151788 2.100874 3.128990 8.564542 16.168057 33 H 2.153097 3.226286 2.128820 7.333978 14.511081 34 H 5.897425 4.200824 4.476094 4.095773 11.190845 35 H 7.401792 6.848974 6.548125 5.492762 10.938701 36 H 6.015815 4.868332 4.027361 2.570661 9.722513 37 H 10.054374 8.028754 8.069378 3.351700 7.732266 38 H 11.851384 9.951254 9.797014 4.099498 5.634629 39 H 13.955129 12.179224 11.887856 5.847123 3.488653 40 H 12.498353 11.270000 10.563637 4.858489 3.489134 41 H 10.072571 8.790466 8.116061 2.463601 5.650713 42 H 3.932008 3.305298 2.070184 4.945752 12.132629 43 H 4.146385 2.796514 2.086432 5.127385 12.455896 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481675 2.537105 0.000000 14 C 4.058639 3.622922 1.516483 0.000000 15 C 4.630094 4.123080 2.682684 1.560915 0.000000 16 C 5.026345 5.057813 3.890882 2.586393 1.481512 17 C 5.718652 5.738873 4.980600 3.820031 2.454176 18 C 6.263302 5.854186 5.294635 4.365494 2.817858 19 C 5.706699 4.907799 4.481000 3.867433 2.423220 20 C 4.783568 3.852549 3.153220 2.665957 1.471820 21 C 5.471927 4.789785 2.596758 1.469773 1.577300 22 C 6.610755 6.175789 3.881183 2.616042 2.671878 23 C 8.507146 8.406330 6.082102 4.783920 4.869877 24 C 8.797485 8.378393 6.036744 4.829442 4.723230 25 C 10.196521 9.648329 7.316203 6.184786 5.964150 26 C 11.282944 10.874033 8.501254 7.331736 7.179637 27 C 12.574811 12.065553 9.705613 8.582979 8.358296 28 C 12.881593 12.164900 9.877381 8.846288 8.505752 29 C 11.952913 11.092583 8.887614 7.932418 7.518668 30 C 10.587756 9.787913 7.557952 6.561071 6.185863 31 C 14.280578 13.503596 11.239708 10.244315 9.867793 32 H 1.080353 3.137432 4.463948 4.873956 5.392489 33 H 3.152734 1.080371 2.872465 4.071830 4.445242 34 H 5.138906 5.499976 4.171083 2.766596 2.224217 35 H 7.325749 6.901706 6.326227 5.358695 3.800645 36 H 5.939812 4.879361 2.758622 2.181507 2.210484 37 H 9.279971 9.329159 7.023202 5.722596 5.843351 38 H 11.212608 10.992085 8.604665 7.386549 7.348238 39 H 13.428713 13.007914 10.624370 9.478405 9.295575 40 H 12.381686 11.370578 9.270312 8.414701 7.923709 41 H 9.910409 8.972886 6.840013 5.934804 5.484647 42 H 4.145071 2.665486 1.087028 2.177605 2.912053 43 H 3.901819 3.166308 1.093321 2.117274 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416210 1.452996 0.000000 19 C 2.758870 2.369198 1.346077 0.000000 20 C 2.442435 2.733713 2.358423 1.332743 0.000000 21 C 2.635680 3.734954 4.063659 3.638053 2.650374 22 C 3.088546 4.138922 4.660745 4.591256 3.875163 23 C 4.716134 5.576579 6.321867 6.624570 6.135214 24 C 4.820737 5.567695 6.005769 6.185756 5.770133 25 C 6.076223 6.648050 6.898144 7.102425 6.836067 26 C 7.139556 7.692800 8.056781 8.377186 8.136049 27 C 8.347928 8.798179 9.028922 9.348953 9.199400 28 C 8.633321 8.990339 8.995480 9.219113 9.149646 29 C 7.788684 8.125640 7.984023 8.087084 8.024977 30 C 6.478623 6.915915 6.870263 6.947227 6.785900 31 C 9.999342 10.284501 10.206326 10.434121 10.433161 32 H 5.544802 6.156189 6.826750 6.427192 5.617213 33 H 5.554096 6.156166 6.029293 4.912680 3.902642 34 H 1.082994 2.110139 3.400623 3.841616 3.432887 35 H 3.304140 2.190320 1.088586 2.162418 3.331258 36 H 3.477788 4.390942 4.382281 3.706258 2.727264 37 H 5.538505 6.342316 7.177159 7.585989 7.140527 38 H 7.183677 7.806290 8.354096 8.743991 8.444061 39 H 9.205533 9.653261 9.956095 10.337697 10.192147 40 H 8.291138 8.544181 8.222563 8.238574 8.248276 41 H 5.939754 6.358154 6.163367 6.098067 5.930607 42 H 4.315986 5.255443 5.274550 4.259651 2.958285 43 H 4.670257 5.864387 6.283174 5.524008 4.197010 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613848 2.216933 1.368221 0.000000 25 C 4.865863 3.587786 2.539880 1.475229 0.000000 26 C 6.100926 4.723402 3.020296 2.507319 1.401422 27 C 7.285687 5.975246 4.404361 3.778547 2.422140 28 C 7.450702 6.306152 5.207737 4.267541 2.792422 29 C 6.488237 5.517865 4.955812 3.765197 2.422335 30 C 5.126331 4.131477 3.774843 2.485974 1.400776 31 C 8.831502 7.726765 6.621549 5.705487 4.230380 32 H 6.297330 7.325351 9.051885 9.463111 10.891657 33 H 5.004919 6.456851 8.791480 8.601547 9.775735 34 H 2.958425 3.054236 4.257371 4.664341 6.007904 35 H 4.882087 5.286718 6.702708 6.299724 7.006809 36 H 1.085502 2.132711 4.487613 3.914821 4.949135 37 H 4.931507 3.482867 1.080120 2.213079 2.945969 38 H 6.298344 4.843673 2.718540 2.735325 2.162843 39 H 8.231121 6.870142 5.065367 4.654251 3.406313 40 H 6.949302 6.155231 5.899449 4.635147 3.406690 41 H 4.468804 3.732995 4.043212 2.677202 2.147320 42 H 2.751396 4.143580 6.476989 6.201775 7.348564 43 H 3.087658 4.117421 6.093174 6.141821 7.421080 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400242 0.000000 29 C 2.790596 2.428144 1.399015 0.000000 30 C 2.416017 2.790840 2.407698 1.386855 0.000000 31 C 3.721599 2.455544 1.437959 2.455467 3.722568 32 H 11.915051 13.234409 13.614923 12.740926 11.365923 33 H 11.059560 12.181581 12.161540 11.015619 9.766374 34 H 6.925193 8.204995 8.662696 7.961010 6.634158 35 H 8.108677 8.964715 8.855044 7.867332 6.881004 36 H 6.273144 7.337249 7.316488 6.226925 4.935231 37 H 2.908848 4.244473 5.283959 5.315364 4.317354 38 H 1.084479 2.132796 3.385554 3.875008 3.404175 39 H 2.148892 1.084067 2.156911 3.408907 3.874885 40 H 3.874800 3.409077 2.155660 1.084226 2.150279 41 H 3.394476 3.874152 3.393444 2.147256 1.083372 42 H 8.615759 9.730579 9.748875 8.657704 7.388358 43 H 8.523957 9.739809 9.983858 9.069962 7.752925 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451821 4.168929 0.000000 34 H 10.058808 5.528079 6.131008 0.000000 35 H 9.979588 7.856255 7.020157 4.186045 0.000000 36 H 8.635659 6.862985 4.858745 3.969441 5.130713 37 H 6.626220 9.746379 9.768471 4.951878 7.500196 38 H 4.586268 11.770356 11.275382 6.808400 8.466082 39 H 2.674211 14.048073 13.162850 8.981943 9.871956 40 H 2.674196 13.215021 11.195860 8.583566 8.044111 41 H 4.599861 10.737633 8.880251 6.245850 6.217684 42 H 11.057492 5.194272 2.568168 4.799991 6.248268 43 H 11.346336 4.809653 3.514631 4.755872 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626564 2.240960 0.000000 39 H 8.338430 4.694447 2.459312 0.000000 40 H 6.546045 6.338446 4.959184 4.301990 0.000000 41 H 4.126868 4.792762 4.296607 4.958211 2.482296 42 H 2.485802 7.482420 8.850229 10.701412 8.920535 43 H 3.242081 6.968851 8.560671 10.613283 9.504293 41 42 43 41 H 0.000000 42 H 6.565325 0.000000 43 H 7.117700 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277819 0.0637782 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056481128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000262 -0.000192 0.000128 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2681 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000096 -0.000000136 -0.000001410 2 9 -0.000000933 0.000001321 -0.000000258 3 9 -0.000000607 0.000000513 0.000001238 4 8 -0.000000376 0.000000457 0.000001176 5 1 0.000000335 0.000001774 -0.000001392 6 7 0.000000214 0.000001518 -0.000000187 7 7 -0.000000174 0.000002353 -0.000000481 8 7 0.000001855 0.000000349 0.000000020 9 7 -0.000000780 -0.000000146 0.000001102 10 7 -0.000000753 -0.000003301 0.000001483 11 6 0.000001571 0.000004602 -0.000001923 12 6 -0.000001324 0.000002408 -0.000000721 13 6 0.000000202 0.000001216 0.000000452 14 6 0.000000438 0.000000419 -0.000000052 15 6 -0.000000683 0.000002885 0.000000402 16 6 0.000001417 0.000000053 -0.000000013 17 6 0.000000955 0.000000930 0.000000544 18 6 -0.000000908 0.000002475 -0.000000183 19 6 0.000002107 -0.000000300 0.000001986 20 6 0.000000591 0.000001171 0.000000711 21 6 0.000000217 0.000000095 -0.000000224 22 6 -0.000000616 -0.000000807 -0.000001158 23 6 -0.000000831 -0.000000668 -0.000000079 24 6 0.000000412 -0.000001061 -0.000000405 25 6 -0.000000169 -0.000001981 -0.000000565 26 6 -0.000000655 -0.000002332 -0.000000178 27 6 -0.000000608 -0.000003697 -0.000000747 28 6 -0.000000508 -0.000001649 0.000001219 29 6 -0.000000112 -0.000002172 0.000000111 30 6 -0.000000087 -0.000000852 0.000000750 31 6 0.000000025 -0.000004068 -0.000001569 32 1 0.000000625 0.000002651 -0.000000236 33 1 0.000000655 0.000001286 0.000000694 34 1 0.000000119 0.000001462 -0.000000625 35 1 -0.000000279 0.000001276 0.000001292 36 1 0.000000127 -0.000000461 0.000000145 37 1 -0.000000092 -0.000001015 -0.000001564 38 1 -0.000000292 -0.000001716 -0.000001003 39 1 -0.000000476 -0.000002967 -0.000000689 40 1 -0.000000248 -0.000002335 0.000001014 41 1 -0.000000338 -0.000001535 0.000001087 42 1 0.000000128 0.000000812 0.000000367 43 1 -0.000000239 0.000001170 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002989 RMS 0.000000526 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 2.61D-10 DEPred=-9.36D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 7.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00031 0.00197 0.00282 0.00373 0.00727 Eigenvalues --- 0.01084 0.01178 0.01411 0.01636 0.01759 Eigenvalues --- 0.01828 0.01849 0.01941 0.01988 0.02043 Eigenvalues --- 0.02090 0.02120 0.02147 0.02173 0.02199 Eigenvalues --- 0.02205 0.02240 0.02249 0.02294 0.02363 Eigenvalues --- 0.02511 0.02576 0.02719 0.02882 0.02974 Eigenvalues --- 0.03235 0.03775 0.03876 0.05098 0.05414 Eigenvalues --- 0.05793 0.05954 0.06398 0.06597 0.06970 Eigenvalues --- 0.07407 0.07770 0.09078 0.10192 0.12030 Eigenvalues --- 0.12907 0.13780 0.14598 0.14850 0.15306 Eigenvalues --- 0.15555 0.15842 0.15939 0.16002 0.16082 Eigenvalues --- 0.16213 0.17146 0.17749 0.19395 0.20481 Eigenvalues --- 0.21252 0.22158 0.22396 0.22826 0.23251 Eigenvalues --- 0.23989 0.24146 0.24448 0.24861 0.25113 Eigenvalues --- 0.25385 0.25877 0.26707 0.27896 0.28839 Eigenvalues --- 0.29645 0.30153 0.30724 0.31730 0.32295 Eigenvalues --- 0.32855 0.33565 0.34224 0.34366 0.34897 Eigenvalues --- 0.34947 0.35092 0.35152 0.35403 0.35447 Eigenvalues --- 0.35518 0.35608 0.35760 0.35925 0.35964 Eigenvalues --- 0.36300 0.36496 0.36904 0.38572 0.41547 Eigenvalues --- 0.41801 0.42605 0.43699 0.45932 0.46089 Eigenvalues --- 0.46788 0.47566 0.48245 0.48668 0.49552 Eigenvalues --- 0.50162 0.52041 0.52459 0.52569 0.53699 Eigenvalues --- 0.54886 0.56058 0.56463 0.60807 0.61900 Eigenvalues --- 0.64408 0.67203 1.29629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.61289507D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59595 0.40405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008976 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 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56107 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.04161 -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 2.05418 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98067 -0.00000 -0.00000 -0.00000 -0.00001 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74576 0.00000 0.00000 0.00000 0.00001 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 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1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 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0.00481 0.00000 0.00001 0.00000 0.00001 0.00483 D92 -3.13116 0.00000 0.00002 0.00000 0.00002 -3.13114 D93 3.13656 -0.00000 -0.00001 -0.00000 -0.00001 3.13655 D94 -0.00393 -0.00000 -0.00001 -0.00000 -0.00001 -0.00393 D95 -0.00374 -0.00000 -0.00001 -0.00000 -0.00001 -0.00375 D96 3.13896 0.00000 -0.00001 -0.00000 -0.00001 3.13895 D97 -0.00246 0.00000 -0.00000 0.00000 -0.00000 -0.00246 D98 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13361 0.00000 -0.00001 0.00000 -0.00001 3.13359 D100 -0.00530 0.00000 -0.00001 0.00000 -0.00001 -0.00531 D101 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13789 -0.00000 -0.00001 -0.00000 -0.00001 3.13788 D104 -0.00214 -0.00000 -0.00001 -0.00000 -0.00001 -0.00214 D105 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.579759D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647016 5.300916 7.296909 2 9 0 -1.111859 7.920778 3.842892 3 9 0 3.888483 9.620340 3.883622 4 8 0 3.115341 5.624546 4.903770 5 1 0 3.257284 5.387641 3.965636 6 7 0 5.256004 7.457469 0.950114 7 7 0 4.349368 6.053439 2.457871 8 7 0 4.951166 7.088729 3.082000 9 7 0 2.054263 7.542688 8.479325 10 7 0 -0.390992 9.413506 15.446513 11 6 0 4.555425 6.320509 1.180832 12 6 0 5.483232 7.915014 2.169686 13 6 0 4.939549 7.173787 4.534406 14 6 0 3.539853 6.927062 5.063276 15 6 0 2.419463 8.005363 4.927428 16 6 0 1.063615 7.509082 4.595374 17 6 0 0.117098 8.359747 4.155089 18 6 0 0.345448 9.791093 4.256625 19 6 0 1.633042 10.179833 4.202737 20 6 0 2.658639 9.344414 4.365300 21 6 0 3.075544 7.577858 6.296611 22 6 0 2.296307 6.917815 7.364839 23 6 0 1.009209 5.522532 8.872352 24 6 0 1.323818 6.765003 9.351218 25 6 0 0.953311 7.318353 10.667587 26 6 0 0.295650 6.536139 11.626549 27 6 0 -0.053314 7.070118 12.856615 28 6 0 0.257736 8.404747 13.144184 29 6 0 0.917742 9.195871 12.197740 30 6 0 1.261039 8.651165 10.969404 31 6 0 -0.101642 8.963472 14.419485 32 1 0 4.187324 5.673280 0.398044 33 1 0 6.011001 8.818846 2.437545 34 1 0 0.834606 6.458272 4.722770 35 1 0 -0.486075 10.426996 4.555318 36 1 0 3.702724 8.371930 6.689559 37 1 0 0.445312 4.733763 9.348297 38 1 0 0.056153 5.499149 11.418249 39 1 0 -0.561782 6.461313 13.595545 40 1 0 1.156345 10.228313 12.427259 41 1 0 1.771663 9.254445 10.228453 42 1 0 5.326006 8.148763 4.820241 43 1 0 5.584884 6.391901 4.943730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138609 0.000000 3 F 5.944084 5.281438 0.000000 4 O 2.826275 4.926192 4.195810 0.000000 5 H 3.701063 5.051857 4.280290 0.977940 0.000000 6 N 7.612971 7.009458 3.892762 4.855249 4.168026 7 N 5.593325 5.935507 3.868846 2.772940 1.977192 8 N 5.646161 6.166971 2.860235 2.972024 2.558075 9 N 2.567003 5.627059 5.366701 4.194013 5.144402 10 N 9.353230 11.721429 12.331145 11.738825 12.701497 11 C 6.848708 6.462626 4.317264 4.051971 3.211004 12 C 6.916536 6.804034 2.896366 4.281164 3.816791 13 C 4.688266 6.136426 2.741146 2.421634 2.518696 14 C 3.349074 4.910726 2.960891 1.379202 1.911668 15 C 3.677656 3.695079 2.419856 2.480543 2.911951 16 C 3.537604 2.338464 3.597760 2.802885 3.115969 17 C 4.644150 1.341826 3.985742 4.126901 4.327826 18 C 5.576657 2.406865 3.566705 5.044920 5.287141 19 C 5.777364 3.573136 2.345608 4.841414 5.065519 20 C 5.095841 4.064026 1.349320 3.786284 4.021712 21 C 2.868058 4.865458 3.264218 2.399379 3.203674 22 C 1.743720 5.002563 4.685887 2.898314 3.849610 23 C 1.714040 5.962045 7.068924 4.493979 5.398880 24 C 2.543265 6.132699 6.680200 4.928488 5.885569 25 C 3.989079 7.155719 7.741871 6.384743 7.345209 26 C 4.700824 8.030170 9.075994 7.346932 8.293365 27 C 6.077132 9.115445 10.126994 8.682039 9.635367 28 C 6.764207 9.414035 10.020879 9.154226 10.116618 29 C 6.302433 8.691871 8.839119 8.413429 9.367156 30 C 4.986018 7.546608 7.619126 7.027857 7.980498 31 C 8.197757 10.675771 11.285255 10.585190 11.547810 32 H 7.361125 6.708172 5.274263 4.631748 3.697875 33 H 7.418465 7.315508 2.690467 4.966957 4.657379 34 H 2.936950 2.588790 4.475378 2.435080 2.754791 35 H 6.192180 2.679606 4.498736 6.012915 6.305202 36 H 3.745122 5.611351 3.076738 3.328990 4.064991 37 H 2.444166 6.549147 8.099181 5.260833 6.108010 38 H 4.422170 8.038319 9.404338 7.198110 8.111789 39 H 6.774816 9.876582 11.140277 9.474617 10.415046 40 H 7.130252 9.173921 8.990436 9.035221 9.972217 41 H 4.923402 7.132233 6.698633 6.582848 7.508803 42 H 5.270587 6.515619 2.260369 3.356440 3.554400 43 H 4.715348 6.956700 3.797950 2.586324 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182140 6.613870 6.142413 0.000000 10 N 15.679930 14.229051 13.668372 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811371 15.412440 12 C 1.322246 2.198672 1.340954 7.190827 14.595414 13 C 3.609401 2.432179 1.454941 4.901361 12.349294 14 C 4.488275 2.864729 2.437908 3.775627 11.377413 15 C 4.915809 3.692323 3.264251 3.600474 10.978737 16 C 5.555781 4.181385 4.192856 4.008440 11.112602 17 C 6.123261 5.109963 5.112261 4.808244 11.351864 18 C 6.363362 5.765150 5.467646 5.080016 11.220450 19 C 5.578232 5.239285 4.671286 5.041940 11.450173 20 C 4.687256 4.162616 3.462752 4.531742 11.493402 21 C 5.775286 4.322315 3.753788 2.410081 9.955258 22 C 7.085177 5.388928 5.041845 1.300434 8.874879 23 C 9.194624 7.251489 7.177755 2.308169 7.766584 24 C 9.301621 7.561648 7.250210 1.377877 6.863508 25 C 10.628349 8.973999 8.577686 2.459861 5.388408 26 C 11.808481 10.036448 9.746204 3.743111 4.831443 27 C 13.042380 11.338039 10.981269 4.881176 3.508997 28 C 13.212698 11.681926 11.180686 5.072630 2.595989 29 C 12.179969 10.794257 10.188486 4.225080 3.509227 30 C 10.852227 9.419775 8.846999 2.838736 4.832687 31 C 14.573825 13.090455 12.553250 6.477041 1.158032 32 H 2.151788 2.100873 3.128989 8.564563 16.168076 33 H 2.153095 3.226285 2.128821 7.333993 14.511112 34 H 5.897465 4.200858 4.476122 4.095757 11.190806 35 H 7.401829 6.849000 6.548151 5.492757 10.938662 36 H 6.015824 4.868340 4.027367 2.570667 9.722532 37 H 10.054392 8.028771 8.069390 3.351701 7.732246 38 H 11.851385 9.951246 9.796987 4.099484 5.634628 39 H 13.955139 12.179226 11.887845 5.847117 3.488652 40 H 12.498386 11.270034 10.563688 4.858500 3.489134 41 H 10.072603 8.790503 8.116117 2.463620 5.650710 42 H 3.932006 3.305299 2.070184 4.945758 12.132653 43 H 4.146392 2.796526 2.086434 5.127380 12.455907 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058653 3.622932 1.516485 0.000000 15 C 4.630123 4.123103 2.682688 1.560917 0.000000 16 C 5.026384 5.057840 3.890887 2.586394 1.481512 17 C 5.718692 5.738903 4.980604 3.820032 2.454176 18 C 6.263335 5.854213 5.294640 4.365499 2.817862 19 C 5.706716 4.907816 4.480993 3.867425 2.423211 20 C 4.783580 3.852562 3.153216 2.665952 1.471819 21 C 5.471944 4.789796 2.596758 1.469773 1.577297 22 C 6.610774 6.175801 3.881186 2.616044 2.671873 23 C 8.507167 8.406342 6.082104 4.783923 4.869876 24 C 8.797504 8.378404 6.036745 4.829443 4.723225 25 C 10.196540 9.648342 7.316208 6.184788 5.964144 26 C 11.282959 10.874031 8.501228 7.331727 7.179654 27 C 12.574828 12.065556 9.705596 8.582974 8.358309 28 C 12.881614 12.164919 9.877394 8.846294 8.505743 29 C 11.952936 11.092617 8.887656 7.932435 7.518638 30 C 10.587780 9.787945 7.557994 6.561088 6.185830 31 C 14.280597 13.503616 11.239722 10.244320 9.867781 32 H 1.080353 3.137430 4.463951 4.873970 5.392519 33 H 3.152731 1.080371 2.872465 4.071840 4.445269 34 H 5.138949 5.500005 4.171091 2.766599 2.224218 35 H 7.325784 6.901733 6.326231 5.358699 3.800648 36 H 5.939822 4.879368 2.758616 2.181505 2.210483 37 H 9.279993 9.329172 7.023206 5.722599 5.843348 38 H 11.212617 10.992065 8.604606 7.386526 7.348272 39 H 13.428728 13.007909 10.624335 9.478393 9.295600 40 H 12.381712 11.370625 9.270377 8.414726 7.923664 41 H 9.910436 8.972934 6.840088 5.934834 5.484589 42 H 4.145070 2.665483 1.087028 2.177605 2.912052 43 H 3.901831 3.166311 1.093320 2.117272 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635678 3.734953 4.063666 3.638048 2.650376 22 C 3.088537 4.138915 4.660748 4.591249 3.875165 23 C 4.716130 5.576578 6.321877 6.624570 6.135220 24 C 4.820728 5.567687 6.005773 6.185753 5.770138 25 C 6.076209 6.648036 6.898143 7.102421 6.836072 26 C 7.139595 7.692863 8.056860 8.377238 8.136084 27 C 8.347954 8.798224 9.028984 9.348997 9.199432 28 C 8.633297 8.990308 8.995463 9.219104 9.149651 29 C 7.788614 8.125538 7.983928 8.087021 8.024954 30 C 6.478549 6.915809 6.870164 6.947158 6.785873 31 C 9.999312 10.284462 10.206301 10.434108 10.433164 32 H 5.544845 6.156235 6.826789 6.427212 5.617226 33 H 5.554127 6.156202 6.029329 4.912709 3.902665 34 H 1.082994 2.110139 3.400627 3.841607 3.432885 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477789 4.390946 4.382293 3.706263 2.727273 37 H 5.538499 6.342310 7.177164 7.585985 7.140530 38 H 7.183762 7.806422 8.354240 8.744083 8.444115 39 H 9.205587 9.653349 9.956201 10.337771 10.192193 40 H 8.291034 8.544025 8.222407 8.238468 8.248233 41 H 5.939630 6.357973 6.163181 6.097935 5.930546 42 H 4.315985 5.255442 5.274549 4.259640 2.958277 43 H 4.670259 5.864389 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539876 1.475228 0.000000 26 C 6.100920 4.723396 3.020292 2.507317 1.401423 27 C 7.285685 5.975242 4.404354 3.778544 2.422139 28 C 7.450708 6.306153 5.207727 4.267538 2.792420 29 C 6.488250 5.517871 4.955804 3.765196 2.422334 30 C 5.126345 4.131485 3.774837 2.485975 1.400777 31 C 8.831507 7.726765 6.621537 5.705482 4.230376 32 H 6.297346 7.325371 9.051908 9.463132 10.891677 33 H 5.004932 6.456865 8.791493 8.601560 9.775750 34 H 2.958421 3.054223 4.257361 4.664327 6.007885 35 H 4.882092 5.286720 6.702718 6.299727 7.006805 36 H 1.085501 2.132712 4.487614 3.914823 4.949142 37 H 4.931509 3.482868 1.080120 2.213078 2.945963 38 H 6.298327 4.843659 2.718539 2.735320 2.162843 39 H 8.231115 6.870135 5.065360 4.654248 3.406312 40 H 6.949322 6.155242 5.899440 4.635147 3.406689 41 H 4.468829 3.733011 4.043207 2.677205 2.147321 42 H 2.751396 4.143584 6.476992 6.201779 7.348571 43 H 3.087648 4.117414 6.093166 6.141811 7.421073 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915073 13.234431 13.614943 12.740943 11.365941 33 H 11.059556 12.181584 12.161565 11.015663 9.766416 34 H 6.925222 8.205010 8.662664 7.960937 6.634083 35 H 8.108771 8.964789 8.855019 7.867209 6.880878 36 H 6.273130 7.337242 7.316503 6.226963 4.935269 37 H 2.908847 4.244464 5.283944 5.315348 4.317341 38 H 1.084479 2.132797 3.385555 3.875009 3.404176 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615733 9.730564 9.748893 8.657754 7.388408 43 H 8.523900 9.739764 9.983862 9.070012 7.752978 31 32 33 34 35 31 C 0.000000 32 H 15.027355 0.000000 33 H 13.451848 4.168926 0.000000 34 H 10.058771 5.528127 6.131038 0.000000 35 H 9.979553 7.856297 7.020193 4.186049 0.000000 36 H 8.635675 6.862995 4.858755 3.969439 5.130723 37 H 6.626202 9.746403 9.768484 4.951866 7.500202 38 H 4.586268 11.770379 11.275355 6.808476 8.466257 39 H 2.674212 14.048098 13.162842 8.981984 9.872086 40 H 2.674195 13.215036 11.195922 8.583465 8.043909 41 H 4.599857 10.737649 8.880314 6.245734 6.217452 42 H 11.057513 5.194270 2.568165 4.799993 6.248265 43 H 11.346343 4.809663 3.514627 4.755878 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626527 2.240973 0.000000 39 H 8.338412 4.694442 2.459313 0.000000 40 H 6.546099 6.338427 4.959184 4.301993 0.000000 41 H 4.126936 4.792749 4.296607 4.958212 2.482294 42 H 2.485798 7.482425 8.850170 10.701378 8.920612 43 H 3.242060 6.968847 8.560564 10.613210 9.504379 41 42 43 41 H 0.000000 42 H 6.565412 0.000000 43 H 7.117802 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277826 0.0637783 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4045865415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000104 0.000076 -0.000050 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1321 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2799 1247. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000000254 -0.000000972 2 9 0.000000100 0.000001364 -0.000000043 3 9 -0.000000015 0.000001292 0.000000983 4 8 0.000000165 0.000000915 -0.000001195 5 1 0.000000137 0.000001281 -0.000000609 6 7 0.000000581 0.000002639 -0.000000203 7 7 0.000000204 0.000002013 -0.000000402 8 7 0.000000278 0.000001452 -0.000000246 9 7 -0.000000187 -0.000000639 -0.000000014 10 7 -0.000000487 -0.000003594 0.000000632 11 6 0.000000277 0.000002445 -0.000000147 12 6 0.000000246 0.000001835 0.000000567 13 6 0.000000098 0.000001078 -0.000000057 14 6 -0.000000026 0.000000419 -0.000000134 15 6 0.000000520 0.000000991 -0.000000012 16 6 0.000000075 0.000001127 -0.000000144 17 6 0.000000282 0.000001266 0.000000251 18 6 0.000000214 0.000001164 0.000000747 19 6 0.000000435 0.000001354 0.000001102 20 6 0.000000254 0.000001028 0.000000998 21 6 0.000000075 0.000000382 0.000000115 22 6 -0.000000032 -0.000000241 -0.000000272 23 6 -0.000000198 -0.000000755 -0.000001043 24 6 -0.000000069 -0.000001116 -0.000000372 25 6 -0.000000197 -0.000001528 -0.000000126 26 6 -0.000000308 -0.000002061 -0.000000682 27 6 -0.000000436 -0.000002384 -0.000000187 28 6 -0.000000333 -0.000002756 0.000000066 29 6 -0.000000361 -0.000002214 0.000000761 30 6 -0.000000273 -0.000001917 0.000000315 31 6 -0.000000579 -0.000003397 0.000000494 32 1 0.000000362 0.000002848 -0.000000717 33 1 0.000000329 0.000001889 0.000000842 34 1 0.000000128 0.000000991 -0.000000636 35 1 0.000000247 0.000001106 0.000001068 36 1 -0.000000035 0.000000070 0.000000499 37 1 -0.000000242 -0.000001033 -0.000001403 38 1 -0.000000377 -0.000001896 -0.000001066 39 1 -0.000000488 -0.000002841 -0.000000705 40 1 -0.000000305 -0.000002447 0.000001087 41 1 -0.000000172 -0.000001446 0.000000699 42 1 0.000000157 0.000000808 0.000000482 43 1 0.000000121 0.000000764 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001085 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 0.000000066 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 145 153 169 170 DE= -2.51D-10 DEPred=-1.58D-10 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00018 0.00157 0.00262 0.00277 0.00678 Eigenvalues --- 0.01108 0.01158 0.01460 0.01635 0.01714 Eigenvalues --- 0.01825 0.01834 0.01940 0.01989 0.01999 Eigenvalues --- 0.02091 0.02116 0.02147 0.02173 0.02196 Eigenvalues --- 0.02206 0.02228 0.02244 0.02261 0.02366 Eigenvalues --- 0.02522 0.02586 0.02754 0.02850 0.03032 Eigenvalues --- 0.03242 0.03714 0.03755 0.05077 0.05399 Eigenvalues --- 0.05804 0.05910 0.06414 0.06576 0.06976 Eigenvalues --- 0.07438 0.07851 0.09031 0.10023 0.11903 Eigenvalues --- 0.12885 0.13619 0.14855 0.15026 0.15337 Eigenvalues --- 0.15568 0.15836 0.15906 0.16003 0.16085 Eigenvalues --- 0.16256 0.17151 0.17807 0.19044 0.20503 Eigenvalues --- 0.21296 0.22154 0.22344 0.22820 0.23131 Eigenvalues --- 0.23990 0.24163 0.24434 0.24856 0.25191 Eigenvalues --- 0.25384 0.25897 0.26798 0.27964 0.28804 Eigenvalues --- 0.29914 0.30302 0.30604 0.31628 0.32277 Eigenvalues --- 0.32774 0.33648 0.34302 0.34389 0.34916 Eigenvalues --- 0.34958 0.35102 0.35192 0.35419 0.35457 Eigenvalues --- 0.35553 0.35617 0.35775 0.35945 0.36092 Eigenvalues --- 0.36374 0.36756 0.36978 0.39671 0.41539 Eigenvalues --- 0.42197 0.42628 0.43291 0.45890 0.45983 Eigenvalues --- 0.47248 0.47526 0.48314 0.49168 0.49513 Eigenvalues --- 0.50104 0.51411 0.52202 0.52624 0.53218 Eigenvalues --- 0.53891 0.55707 0.56447 0.60783 0.61230 Eigenvalues --- 0.64412 0.67436 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.93883608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81937020D-04 Quartic linear search produced a step of -0.01063. Iteration 1 RMS(Cart)= 0.00007022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 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-0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.194062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646998 5.300911 7.296902 2 9 0 -1.111856 7.920834 3.842931 3 9 0 3.888505 9.620327 3.883613 4 8 0 3.115324 5.624536 4.903756 5 1 0 3.257253 5.387640 3.965618 6 7 0 5.256030 7.457459 0.950112 7 7 0 4.349311 6.053462 2.457851 8 7 0 4.951162 7.088714 3.081993 9 7 0 2.054274 7.542676 8.479325 10 7 0 -0.391036 9.413529 15.446483 11 6 0 4.555388 6.320534 1.180817 12 6 0 5.483277 7.914978 2.169690 13 6 0 4.939550 7.173758 4.534400 14 6 0 3.539853 6.927045 5.063271 15 6 0 2.419480 8.005360 4.927432 16 6 0 1.063622 7.509101 4.595381 17 6 0 0.117110 8.359784 4.155120 18 6 0 0.345480 9.791126 4.256677 19 6 0 1.633078 10.179847 4.202776 20 6 0 2.658667 9.344415 4.365314 21 6 0 3.075556 7.577840 6.296612 22 6 0 2.296310 6.917803 7.364838 23 6 0 1.009196 5.522530 8.872347 24 6 0 1.323821 6.764996 9.351217 25 6 0 0.953314 7.318348 10.667585 26 6 0 0.295756 6.536101 11.626591 27 6 0 -0.053221 7.070086 12.856651 28 6 0 0.257716 8.404751 13.144170 29 6 0 0.917623 9.195907 12.197683 30 6 0 1.260932 8.651196 10.969353 31 6 0 -0.101676 8.963484 14.419464 32 1 0 4.187251 5.673335 0.398020 33 1 0 6.011093 8.818779 2.437562 34 1 0 0.834602 6.458292 4.722762 35 1 0 -0.486030 10.427035 4.555393 36 1 0 3.702747 8.371901 6.689564 37 1 0 0.445278 4.733773 9.348286 38 1 0 0.056356 5.499081 11.418331 39 1 0 -0.561609 6.461256 13.595616 40 1 0 1.156139 10.228378 12.427164 41 1 0 1.771478 9.254500 10.228368 42 1 0 5.326020 8.148727 4.820243 43 1 0 5.584877 6.391861 4.943716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138598 0.000000 3 F 5.944094 5.281434 0.000000 4 O 2.826281 4.926194 4.195813 0.000000 5 H 3.701066 5.051855 4.280286 0.977939 0.000000 6 N 7.612986 7.009500 3.892757 4.855258 4.168038 7 N 5.593321 5.935476 3.868807 2.772932 1.977188 8 N 5.646166 6.166980 2.860228 2.972025 2.558080 9 N 2.567003 5.627036 5.366713 4.194018 5.144403 10 N 9.353228 11.721354 12.331148 11.738830 12.701498 11 C 6.848712 6.462621 4.317230 4.051971 3.211007 12 C 6.916551 6.804083 2.896385 4.281173 3.816803 13 C 4.688269 6.136430 2.741154 2.421634 2.518701 14 C 3.349077 4.910727 2.960899 1.379203 1.911668 15 C 3.677657 3.695080 2.419858 2.480542 2.911943 16 C 3.537605 2.338463 3.597757 2.802885 3.115961 17 C 4.644142 1.341826 3.985738 4.126903 4.327823 18 C 5.576643 2.406867 3.566704 5.044921 5.287139 19 C 5.777355 3.573135 2.345608 4.841414 5.065515 20 C 5.095842 4.064026 1.349320 3.786285 4.021708 21 C 2.868059 4.865451 3.264231 2.399381 3.203674 22 C 1.743720 5.002548 4.685899 2.898318 3.849611 23 C 1.714040 5.962025 7.068934 4.493984 5.398883 24 C 2.543265 6.132674 6.680211 4.928493 5.885571 25 C 3.989079 7.155683 7.741881 6.384748 7.345211 26 C 4.700824 8.030206 9.076012 7.346933 8.293366 27 C 6.077132 9.115461 10.127011 8.682041 9.635369 28 C 6.764205 9.413976 10.020886 9.154231 10.116619 29 C 6.302431 8.691747 8.839119 8.413439 9.367158 30 C 4.986015 7.546485 7.619125 7.027867 7.980501 31 C 8.197755 10.675702 11.285262 10.585195 11.547811 32 H 7.361125 6.708145 5.274216 4.631745 3.697875 33 H 7.418484 7.315584 2.690524 4.966969 4.657393 34 H 2.936957 2.588789 4.475373 2.435077 2.754778 35 H 6.192159 2.679609 4.498736 6.012912 6.305197 36 H 3.745122 5.611344 3.076757 3.328993 4.064992 37 H 2.444167 6.549119 8.099190 5.260842 6.108015 38 H 4.422170 8.038426 9.404361 7.198105 8.111787 39 H 6.774816 9.876638 11.140298 9.474617 10.415047 40 H 7.130249 9.173746 8.990429 9.035233 9.972220 41 H 4.923398 7.132046 6.698623 6.582861 7.508806 42 H 5.270588 6.515621 2.260383 3.356440 3.554403 43 H 4.715352 6.956703 3.797959 2.586325 2.717162 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182149 6.613857 6.142413 0.000000 10 N 15.679934 14.229037 13.668374 7.617147 0.000000 11 C 1.355257 1.320838 2.088350 7.811365 15.412429 12 C 1.322247 2.198672 1.340953 7.190839 14.595425 13 C 3.609400 2.432180 1.454941 4.901362 12.349302 14 C 4.488283 2.864714 2.437908 3.775628 11.377415 15 C 4.915820 3.692287 3.264246 3.600472 10.978724 16 C 5.555802 4.181348 4.192855 4.008434 11.112574 17 C 6.123297 5.109929 5.112268 4.808224 11.351805 18 C 6.363402 5.765118 5.467653 5.079987 11.220374 19 C 5.578262 5.239250 4.671289 5.041919 11.450119 20 C 4.687270 4.162579 3.462749 4.531738 11.493380 21 C 5.775294 4.322299 3.753787 2.410081 9.955257 22 C 7.085187 5.388916 5.041846 1.300434 8.874878 23 C 9.194637 7.251483 7.177759 2.308169 7.766582 24 C 9.301631 7.561638 7.250212 1.377877 6.863507 25 C 10.628358 8.973988 8.577687 2.459861 5.388407 26 C 11.808489 10.036435 9.746196 3.743108 4.831444 27 C 13.042388 11.338027 10.981263 4.881174 3.508999 28 C 13.212704 11.681914 11.180688 5.072630 2.595989 29 C 12.179977 10.794247 10.188498 4.225084 3.509224 30 C 10.852235 9.419765 8.847011 2.838741 4.832685 31 C 14.573832 13.090443 12.553254 6.477041 1.158032 32 H 2.151788 2.100872 3.128988 8.564550 16.168055 33 H 2.153096 3.226284 2.128819 7.334013 14.511134 34 H 5.897478 4.200820 4.476116 4.095760 11.190791 35 H 7.401871 6.848968 6.548157 5.492715 10.938558 36 H 6.015830 4.868326 4.027366 2.570666 9.722535 37 H 10.054408 8.028770 8.069397 3.351701 7.732241 38 H 11.851391 9.951231 9.796968 4.099477 5.634631 39 H 13.955146 12.179213 11.887834 5.847114 3.488656 40 H 12.498393 11.270025 10.563707 4.858505 3.489128 41 H 10.072611 8.790495 8.116138 2.463629 5.650707 42 H 3.932005 3.305297 2.070183 4.945756 12.132660 43 H 4.146386 2.796544 2.086435 5.127384 12.455928 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058647 3.622944 1.516484 0.000000 15 C 4.630104 4.123125 2.682684 1.560914 0.000000 16 C 5.026367 5.057871 3.890886 2.586393 1.481513 17 C 5.718683 5.738949 4.980607 3.820032 2.454177 18 C 6.263326 5.854264 5.294642 4.365498 2.817862 19 C 5.706700 4.907861 4.480994 3.867423 2.423210 20 C 4.783558 3.852593 3.153216 2.665954 1.471820 21 C 5.471936 4.789809 2.596757 1.469774 1.577297 22 C 6.610770 6.175814 3.881186 2.616045 2.671872 23 C 8.507169 8.406356 6.082106 4.783926 4.869877 24 C 8.797500 8.378417 6.036747 4.829445 4.723225 25 C 10.196535 9.648354 7.316211 6.184790 5.964142 26 C 11.282957 10.874035 8.501211 7.331723 7.179670 27 C 12.574825 12.065562 9.705585 8.582972 8.358320 28 C 12.881605 12.164932 9.877401 8.846296 8.505735 29 C 11.952926 11.092638 8.887682 7.932443 7.518612 30 C 10.587770 9.787966 7.558021 6.561096 6.185802 31 C 14.280588 13.503630 11.239731 10.244323 9.867771 32 H 1.080353 3.137429 4.463952 4.873960 5.392488 33 H 3.152731 1.080371 2.872461 4.071859 4.445310 34 H 5.138930 5.500026 4.171087 2.766597 2.224218 35 H 7.325777 6.901785 6.326229 5.358694 3.800646 36 H 5.939815 4.879377 2.758616 2.181507 2.210484 37 H 9.279998 9.329187 7.023212 5.722603 5.843348 38 H 11.212617 10.992060 8.604570 7.386516 7.348304 39 H 13.428726 13.007910 10.624313 9.478388 9.295620 40 H 12.381699 11.370651 9.270417 8.414737 7.923624 41 H 9.910423 8.972962 6.840134 5.934848 5.484540 42 H 4.145067 2.665482 1.087028 2.177605 2.912047 43 H 3.901839 3.166295 1.093320 2.117272 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758859 2.369190 1.346075 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635677 3.734947 4.063655 3.638040 2.650377 22 C 3.088534 4.138902 4.660728 4.591235 3.875163 23 C 4.716128 5.576563 6.321854 6.624555 6.135219 24 C 4.820723 5.567668 6.005743 6.185733 5.770134 25 C 6.076200 6.648009 6.898103 7.102394 6.836066 26 C 7.139626 7.692893 8.056878 8.377251 8.136100 27 C 8.347973 8.798237 9.028985 9.348998 9.199441 28 C 8.633276 8.990262 8.995402 9.219062 9.149636 29 C 7.788557 8.125438 7.983809 8.086937 8.024917 30 C 6.478490 6.915708 6.870044 6.947074 6.785835 31 C 9.999287 10.284409 10.206232 10.434061 10.433146 32 H 5.544812 6.156205 6.826760 6.427179 5.617189 33 H 5.554179 6.156275 6.029412 4.912789 3.902727 34 H 1.082994 2.110138 3.400627 3.841604 3.432883 35 H 3.304143 2.190325 1.088586 2.162420 3.331264 36 H 3.477788 4.390939 4.382281 3.706253 2.727274 37 H 5.538493 6.342289 7.177135 7.585965 7.140527 38 H 7.183830 7.806507 8.354312 8.744133 8.444150 39 H 9.205627 9.653394 9.956235 10.337795 10.192215 40 H 8.290950 8.543883 8.222239 8.238348 8.248176 41 H 5.939530 6.357813 6.162996 6.097801 5.930480 42 H 4.315984 5.255442 5.274548 4.259640 2.958276 43 H 4.670258 5.864391 6.283177 5.523998 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539875 1.475228 0.000000 26 C 6.100916 4.723394 3.020295 2.507316 1.401423 27 C 7.285683 5.975241 4.404355 3.778544 2.422139 28 C 7.450708 6.306152 5.207724 4.267537 2.792419 29 C 6.488255 5.517873 4.955800 3.765195 2.422334 30 C 5.126350 4.131487 3.774832 2.485975 1.400777 31 C 8.831508 7.726765 6.621533 5.705481 4.230375 32 H 6.297332 7.325361 9.051905 9.463123 10.891665 33 H 5.004955 6.456885 8.791512 8.601580 9.775771 34 H 2.958423 3.054227 4.257368 4.664332 6.007887 35 H 4.882075 5.286691 6.702683 6.299684 7.006749 36 H 1.085501 2.132712 4.487614 3.914822 4.949142 37 H 4.931510 3.482869 1.080120 2.213077 2.945960 38 H 6.298318 4.843653 2.718546 2.735318 2.162842 39 H 8.231110 6.870133 5.065363 4.654248 3.406312 40 H 6.949329 6.155245 5.899434 4.635147 3.406689 41 H 4.468838 3.733015 4.043201 2.677205 2.147321 42 H 2.751393 4.143583 6.476992 6.201777 7.348571 43 H 3.087648 4.117417 6.093172 6.141816 7.421080 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437957 2.455464 3.722565 32 H 11.915070 13.234425 13.614926 12.740919 11.365918 33 H 11.059563 12.181595 12.161588 11.015699 9.766451 34 H 6.925262 8.205039 8.662656 7.960896 6.634040 35 H 8.108785 8.964782 8.854935 7.867052 6.880724 36 H 6.273116 7.337233 7.316506 6.226980 4.935288 37 H 2.908851 4.244466 5.283937 5.315338 4.317331 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084066 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394478 3.874154 3.393442 2.147255 1.083372 42 H 8.615712 9.730548 9.748898 8.657781 7.388435 43 H 8.523874 9.739748 9.983878 9.070059 7.753026 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451872 4.168927 0.000000 34 H 10.058759 5.528093 6.131076 0.000000 35 H 9.979459 7.856270 7.020278 4.186049 0.000000 36 H 8.635679 6.862983 4.858774 3.969442 5.130703 37 H 6.626195 9.746404 9.768504 4.951869 7.500160 38 H 4.586268 11.770383 11.275349 6.808553 8.466335 39 H 2.674211 14.048097 13.162845 8.982034 9.872119 40 H 2.674194 13.215005 11.195968 8.583399 8.043691 41 H 4.599857 10.737618 8.880362 6.245655 6.217220 42 H 11.057520 5.194267 2.568163 4.799990 6.248260 43 H 11.346362 4.809676 3.514598 4.755875 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626500 2.240992 0.000000 39 H 8.338396 4.694447 2.459315 0.000000 40 H 6.546127 6.338414 4.959185 4.301993 0.000000 41 H 4.126974 4.792737 4.296607 4.958212 2.482294 42 H 2.485796 7.482428 8.850127 10.701350 8.920656 43 H 3.242061 6.968857 8.560505 10.613175 9.504451 41 42 43 41 H 0.000000 42 H 6.565464 0.000000 43 H 7.117883 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637785 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054137870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000056 0.000042 -0.000027 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3402 2663. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000109 -0.000001278 2 9 0.000000126 0.000001543 -0.000000193 3 9 0.000000160 0.000001118 0.000001091 4 8 -0.000000077 0.000000942 0.000000492 5 1 0.000000240 0.000001371 -0.000001657 6 7 0.000000159 0.000002140 0.000000649 7 7 0.000000269 0.000001942 -0.000000541 8 7 0.000000465 0.000001437 0.000000406 9 7 -0.000000261 -0.000000783 0.000000110 10 7 -0.000000501 -0.000003885 0.000000594 11 6 0.000000473 0.000003015 -0.000000953 12 6 0.000000101 0.000002069 -0.000000101 13 6 0.000000229 0.000000933 -0.000000040 14 6 0.000000249 0.000000652 -0.000000504 15 6 -0.000000109 0.000001459 -0.000000113 16 6 0.000000481 0.000000642 0.000000071 17 6 0.000000037 0.000001337 0.000000507 18 6 0.000000163 0.000001056 0.000000422 19 6 0.000000824 0.000001155 0.000001300 20 6 0.000000118 0.000001083 0.000000840 21 6 -0.000000128 0.000000050 0.000000219 22 6 -0.000000108 -0.000000313 -0.000000302 23 6 -0.000000325 -0.000000689 -0.000000886 24 6 -0.000000038 -0.000000896 -0.000000492 25 6 -0.000000309 -0.000001782 -0.000000302 26 6 -0.000000425 -0.000001891 -0.000000475 27 6 -0.000000362 -0.000003006 -0.000000847 28 6 -0.000000507 -0.000002506 0.000000645 29 6 -0.000000206 -0.000002446 0.000000255 30 6 -0.000000127 -0.000001504 0.000000492 31 6 -0.000000484 -0.000002843 0.000000552 32 1 0.000000535 0.000002698 -0.000000705 33 1 0.000000375 0.000001888 0.000000716 34 1 0.000000066 0.000001086 -0.000000602 35 1 0.000000035 0.000001255 0.000001150 36 1 0.000000025 -0.000000028 0.000000378 37 1 -0.000000201 -0.000001029 -0.000001360 38 1 -0.000000351 -0.000001971 -0.000001087 39 1 -0.000000525 -0.000002915 -0.000000590 40 1 -0.000000249 -0.000002299 0.000001145 41 1 -0.000000192 -0.000001528 0.000000773 42 1 0.000000085 0.000000838 0.000000456 43 1 0.000000164 0.000000718 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003885 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000141 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 116 117 118 120 122 123 128 129 130 146 153 155 158 169 171 DE= -3.18D-12 DEPred=-1.19D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00191 0.00233 0.00255 0.00583 Eigenvalues --- 0.00988 0.01043 0.01396 0.01550 0.01657 Eigenvalues --- 0.01813 0.01838 0.01938 0.01987 0.02027 Eigenvalues --- 0.02078 0.02099 0.02138 0.02174 0.02183 Eigenvalues --- 0.02199 0.02209 0.02227 0.02249 0.02362 Eigenvalues --- 0.02492 0.02558 0.02701 0.02848 0.02916 Eigenvalues --- 0.03248 0.03557 0.03838 0.05009 0.05365 Eigenvalues --- 0.05812 0.05919 0.06370 0.06572 0.06979 Eigenvalues --- 0.07442 0.07534 0.09000 0.09648 0.11526 Eigenvalues --- 0.12818 0.13454 0.14674 0.14896 0.15276 Eigenvalues --- 0.15484 0.15840 0.15880 0.16003 0.16079 Eigenvalues --- 0.16235 0.17207 0.17859 0.19274 0.20561 Eigenvalues --- 0.21249 0.22129 0.22168 0.22680 0.23046 Eigenvalues --- 0.24010 0.24080 0.24450 0.24853 0.25139 Eigenvalues --- 0.25296 0.25900 0.26670 0.27886 0.28492 Eigenvalues --- 0.29054 0.29959 0.30669 0.31552 0.32192 Eigenvalues --- 0.32710 0.33309 0.33896 0.34344 0.34550 Eigenvalues --- 0.35002 0.35166 0.35167 0.35286 0.35427 Eigenvalues --- 0.35524 0.35592 0.35744 0.35861 0.35931 Eigenvalues --- 0.36119 0.36293 0.36961 0.38504 0.40979 Eigenvalues --- 0.41700 0.42611 0.43385 0.45791 0.46006 Eigenvalues --- 0.46460 0.47233 0.48143 0.48679 0.49166 Eigenvalues --- 0.49805 0.51833 0.51952 0.52649 0.53047 Eigenvalues --- 0.54027 0.55463 0.56433 0.60571 0.62130 Eigenvalues --- 0.64283 0.67727 1.29344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.35664819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36168611D-04 Quartic linear search produced a step of -0.36045. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00001 2.94971 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71735 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 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 -0.00000 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-3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.418505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646940 5.300941 7.296882 2 9 0 -1.111850 7.920854 3.842864 3 9 0 3.888519 9.620327 3.883626 4 8 0 3.115308 5.624544 4.903766 5 1 0 3.257248 5.387642 3.965630 6 7 0 5.256042 7.457437 0.950129 7 7 0 4.349348 6.053430 2.457873 8 7 0 4.951169 7.088703 3.082011 9 7 0 2.054256 7.542688 8.479324 10 7 0 -0.390974 9.413477 15.446533 11 6 0 4.555428 6.320498 1.180838 12 6 0 5.483269 7.914974 2.169704 13 6 0 4.939542 7.173758 4.534418 14 6 0 3.539839 6.927052 5.063277 15 6 0 2.419468 8.005372 4.927419 16 6 0 1.063613 7.509115 4.595357 17 6 0 0.117113 8.359799 4.155071 18 6 0 0.345488 9.791141 4.256611 19 6 0 1.633089 10.179861 4.202735 20 6 0 2.658669 9.344421 4.365300 21 6 0 3.075531 7.577854 6.296609 22 6 0 2.296277 6.917821 7.364831 23 6 0 1.009146 5.522556 8.872330 24 6 0 1.323795 6.765011 9.351212 25 6 0 0.953307 7.318353 10.667589 26 6 0 0.295799 6.536085 11.626611 27 6 0 -0.053161 7.070057 12.856682 28 6 0 0.257743 8.404732 13.144195 29 6 0 0.917604 9.195908 12.197691 30 6 0 1.260895 8.651208 10.969351 31 6 0 -0.101629 8.963452 14.419501 32 1 0 4.187319 5.673278 0.398044 33 1 0 6.011059 8.818791 2.437570 34 1 0 0.834584 6.458309 4.722746 35 1 0 -0.486028 10.427058 4.555295 36 1 0 3.702720 8.371915 6.689562 37 1 0 0.445216 4.733805 9.348265 38 1 0 0.056429 5.499056 11.418358 39 1 0 -0.561509 6.461210 13.595660 40 1 0 1.156097 10.228385 12.427168 41 1 0 1.771407 9.254528 10.228354 42 1 0 5.326008 8.148730 4.820256 43 1 0 5.584866 6.391864 4.943746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138590 0.000000 3 F 5.944080 5.281435 0.000000 4 O 2.826274 4.926197 4.195810 0.000000 5 H 3.701060 5.051856 4.280286 0.977941 0.000000 6 N 7.612973 7.009474 3.892765 4.855253 4.168030 7 N 5.593322 5.935500 3.868835 2.772939 1.977192 8 N 5.646162 6.166974 2.860232 2.972025 2.558077 9 N 2.567004 5.627077 5.366707 4.194011 5.144400 10 N 9.353228 11.721464 12.331167 11.738823 12.701496 11 C 6.848707 6.462628 4.317257 4.051974 3.211006 12 C 6.916540 6.804049 2.896374 4.281168 3.816795 13 C 4.688270 6.136428 2.741145 2.421634 2.518699 14 C 3.349074 4.910729 2.960892 1.379202 1.911667 15 C 3.677649 3.695079 2.419854 2.480543 2.911945 16 C 3.537590 2.338464 3.597759 2.802887 3.115964 17 C 4.644132 1.341826 3.985739 4.126905 4.327823 18 C 5.576641 2.406864 3.566702 5.044923 5.287137 19 C 5.777352 3.573137 2.345607 4.841418 5.065518 20 C 5.095832 4.064025 1.349320 3.786285 4.021708 21 C 2.868057 4.865457 3.264220 2.399377 3.203672 22 C 1.743720 5.002564 4.685889 2.898312 3.849607 23 C 1.714040 5.962045 7.068924 4.493976 5.398877 24 C 2.543265 6.132718 6.680204 4.928484 5.885565 25 C 3.989078 7.155749 7.741880 6.384739 7.345205 26 C 4.700821 8.030304 9.076013 7.346917 8.293355 27 C 6.077129 9.115568 10.127016 8.682026 9.635358 28 C 6.764204 9.414068 10.020895 9.154222 10.116616 29 C 6.302431 8.691811 8.839126 8.413435 9.367158 30 C 4.986016 7.546533 7.619127 7.027863 7.980501 31 C 8.197755 10.675805 11.285275 10.585188 11.547809 32 H 7.361123 6.708172 5.274254 4.631751 3.697877 33 H 7.418472 7.315530 2.690486 4.966962 4.657385 34 H 2.936937 2.588790 4.475376 2.435084 2.754787 35 H 6.192166 2.679603 4.498735 6.012919 6.305199 36 H 3.745124 5.611349 3.076740 3.328989 4.064989 37 H 2.444168 6.549135 8.099179 5.260834 6.108010 38 H 4.422165 8.038538 9.404359 7.198083 8.111770 39 H 6.774813 9.876764 11.140304 9.474598 10.415034 40 H 7.130250 9.173797 8.990438 9.035233 9.972224 41 H 4.923400 7.132064 6.698623 6.582863 7.508811 42 H 5.270590 6.515615 2.260365 3.356439 3.554400 43 H 4.715360 6.956706 3.797949 2.586328 2.717164 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613865 6.142410 0.000000 10 N 15.679943 14.229050 13.668375 7.617152 0.000000 11 C 1.355256 1.320838 2.088351 7.811371 15.412446 12 C 1.322246 2.198672 1.340954 7.190830 14.595425 13 C 3.609400 2.432180 1.454941 4.901355 12.349292 14 C 4.488279 2.864725 2.437908 3.775625 11.377417 15 C 4.915814 3.692312 3.264249 3.600484 10.978757 16 C 5.555791 4.181376 4.192857 4.008454 11.112626 17 C 6.123276 5.109954 5.112263 4.808260 11.351895 18 C 6.363375 5.765140 5.467646 5.080033 11.220489 19 C 5.578246 5.239278 4.671288 5.041951 11.450204 20 C 4.687265 4.162607 3.462752 4.531749 11.493425 21 C 5.775290 4.322310 3.753788 2.410080 9.955264 22 C 7.085181 5.388924 5.041844 1.300434 8.874882 23 C 9.194627 7.251485 7.177754 2.308169 7.766579 24 C 9.301624 7.561642 7.250206 1.377876 6.863508 25 C 10.628354 8.973993 8.577682 2.459861 5.388409 26 C 11.808479 10.036432 9.746181 3.743105 4.831444 27 C 13.042381 11.338026 10.981250 4.881173 3.508998 28 C 13.212706 11.681923 11.180685 5.072632 2.595990 29 C 12.179983 10.794262 10.188502 4.225087 3.509229 30 C 10.852239 9.419780 8.847015 2.838745 4.832689 31 C 14.573836 13.090453 12.553252 6.477045 1.158032 32 H 2.151787 2.100873 3.128989 8.564564 16.168083 33 H 2.153094 3.226285 2.128821 7.333999 14.511128 34 H 5.897473 4.200850 4.476123 4.095773 11.190828 35 H 7.401841 6.848990 6.548152 5.492780 10.938713 36 H 6.015827 4.868335 4.027367 2.570661 9.722537 37 H 10.054397 8.028771 8.069392 3.351700 7.732232 38 H 11.851373 9.951220 9.796945 4.099471 5.634630 39 H 13.955136 12.179208 11.887816 5.847112 3.488652 40 H 12.498405 11.270046 10.563718 4.858511 3.489136 41 H 10.072620 8.790516 8.116150 2.463636 5.650713 42 H 3.932005 3.305298 2.070183 4.945749 12.132652 43 H 4.146390 2.796534 2.086435 5.127369 12.455896 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058653 3.622936 1.516485 0.000000 15 C 4.630119 4.123110 2.682687 1.560917 0.000000 16 C 5.026382 5.057851 3.890887 2.586395 1.481512 17 C 5.718694 5.738918 4.980605 3.820033 2.454176 18 C 6.263333 5.854227 5.294640 4.365500 2.817862 19 C 5.706717 4.907832 4.480993 3.867427 2.423213 20 C 4.783577 3.852574 3.153215 2.665953 1.471818 21 C 5.471943 4.789801 2.596758 1.469773 1.577299 22 C 6.610774 6.175805 3.881184 2.616043 2.671875 23 C 8.507167 8.406345 6.082102 4.783922 4.869877 24 C 8.797503 8.378406 6.036738 4.829440 4.723233 25 C 10.196541 9.648344 7.316199 6.184786 5.964157 26 C 11.282957 10.874018 8.501188 7.331713 7.179690 27 C 12.574827 12.065547 9.705562 8.582964 8.358344 28 C 12.881617 12.164926 9.877389 8.846295 8.505760 29 C 11.952941 11.092637 8.887679 7.932445 7.518632 30 C 10.587783 9.787965 7.558020 6.561099 6.185817 31 C 14.280602 13.503626 11.239719 10.244323 9.867799 32 H 1.080353 3.137429 4.463952 4.873969 5.392513 33 H 3.152730 1.080371 2.872465 4.071848 4.445282 34 H 5.138948 5.500014 4.171093 2.766602 2.224219 35 H 7.325782 6.901747 6.326232 5.358702 3.800650 36 H 5.939821 4.879371 2.758615 2.181505 2.210484 37 H 9.279995 9.329177 7.023209 5.722600 5.843346 38 H 11.212608 10.992035 8.604537 7.386500 7.348323 39 H 13.428726 13.007891 10.624284 9.478377 9.295647 40 H 12.381720 11.370658 9.270422 8.414744 7.923644 41 H 9.910442 8.972968 6.840146 5.934856 5.484549 42 H 4.145068 2.665482 1.087028 2.177603 2.912046 43 H 3.901835 3.166306 1.093320 2.117274 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635678 3.734951 4.063664 3.638047 2.650375 22 C 3.088539 4.138914 4.660748 4.591249 3.875164 23 C 4.716130 5.576577 6.321876 6.624568 6.135218 24 C 4.820741 5.567703 6.005789 6.185763 5.770144 25 C 6.076229 6.648061 6.898171 7.102440 6.836085 26 C 7.139669 7.692970 8.056970 8.377314 8.136126 27 C 8.348021 8.798322 9.029089 9.349070 9.199474 28 C 8.633319 8.990337 8.995498 9.219130 9.149670 29 C 7.788587 8.125491 7.983882 8.086989 8.024943 30 C 6.478511 6.915748 6.870102 6.947114 6.785853 31 C 9.999335 10.284492 10.206338 10.434137 10.433185 32 H 5.544842 6.156235 6.826786 6.427212 5.617222 33 H 5.554144 6.156223 6.029351 4.912733 3.902685 34 H 1.082994 2.110139 3.400627 3.841610 3.432885 35 H 3.304146 2.190323 1.088587 2.162421 3.331264 36 H 3.477788 4.390942 4.382290 3.706258 2.727271 37 H 5.538492 6.342298 7.177153 7.585976 7.140525 38 H 7.183878 7.806592 8.354410 8.744198 8.444176 39 H 9.205683 9.653492 9.956351 10.337875 10.192252 40 H 8.290975 8.543927 8.222304 8.238396 8.248202 41 H 5.939537 6.357830 6.163028 6.097824 5.930490 42 H 4.315982 5.255436 5.274542 4.259633 2.958270 43 H 4.670262 5.864392 6.283177 5.523998 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613847 2.216931 1.368220 0.000000 25 C 4.865865 3.587786 2.539873 1.475228 0.000000 26 C 6.100912 4.723390 3.020293 2.507315 1.401422 27 C 7.285680 5.975238 4.404352 3.778542 2.422139 28 C 7.450711 6.306154 5.207722 4.267537 2.792420 29 C 6.488260 5.517876 4.955796 3.765195 2.422334 30 C 5.126355 4.131491 3.774830 2.485975 1.400777 31 C 8.831512 7.726767 6.621532 5.705483 4.230377 32 H 6.297345 7.325370 9.051908 9.463132 10.891679 33 H 5.004941 6.456872 8.791499 8.601564 9.775755 34 H 2.958423 3.054228 4.257365 4.664342 6.007905 35 H 4.882094 5.286724 6.702721 6.299751 7.006844 36 H 1.085501 2.132711 4.487612 3.914818 4.949138 37 H 4.931508 3.482868 1.080120 2.213077 2.945956 38 H 6.298309 4.843645 2.718544 2.735316 2.162842 39 H 8.231106 6.870129 5.065360 4.654247 3.406312 40 H 6.949338 6.155250 5.899431 4.635147 3.406689 41 H 4.468847 3.733022 4.043198 2.677205 2.147321 42 H 2.751394 4.143582 6.476990 6.201770 7.348561 43 H 3.087648 4.117414 6.093167 6.141801 7.421058 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428147 1.399016 0.000000 30 C 2.416020 2.790843 2.407698 1.386854 0.000000 31 C 3.721598 2.455544 1.437958 2.455466 3.722567 32 H 11.915079 13.234437 13.614947 12.740943 11.365939 33 H 11.059541 12.181574 12.161576 11.015692 9.766445 34 H 6.925294 8.205074 8.662685 7.960913 6.634050 35 H 8.108911 8.964923 8.855066 7.867155 6.880806 36 H 6.273105 7.337223 7.316504 6.226983 4.935292 37 H 2.908848 4.244460 5.283932 5.315330 4.317326 38 H 1.084479 2.132798 3.385556 3.875009 3.404175 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874801 3.409080 2.155662 1.084227 2.150279 41 H 3.394477 3.874154 3.393444 2.147255 1.083371 42 H 8.615690 9.730527 9.748888 8.657781 7.388437 43 H 8.523832 9.739705 9.983849 9.070045 7.753017 31 32 33 34 35 31 C 0.000000 32 H 15.027361 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058792 5.528124 6.131052 0.000000 35 H 9.979602 7.856293 7.020216 4.186051 0.000000 36 H 8.635679 6.862994 4.858762 3.969441 5.130723 37 H 6.626189 9.746405 9.768492 4.951863 7.500193 38 H 4.586271 11.770384 11.275319 6.808591 8.466469 39 H 2.674213 14.048106 13.162820 8.982076 9.872276 40 H 2.674195 13.215035 11.195968 8.583412 8.043782 41 H 4.599859 10.737643 8.880363 6.245654 6.217269 42 H 11.057510 5.194269 2.568165 4.799992 6.248260 43 H 11.346331 4.809669 3.514617 4.755884 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626482 2.240993 0.000000 39 H 8.338383 4.694442 2.459315 0.000000 40 H 6.546136 6.338407 4.959185 4.301994 0.000000 41 H 4.126987 4.792731 4.296606 4.958213 2.482295 42 H 2.485796 7.482427 8.850096 10.701323 8.920664 43 H 3.242059 6.968856 8.560451 10.613122 9.504446 41 42 43 41 H 0.000000 42 H 6.565478 0.000000 43 H 7.117892 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277824 0.0637783 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4042731611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000079 0.000053 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000254 -0.000000170 -0.000000739 2 9 0.000000183 0.000001355 0.000000038 3 9 0.000000171 0.000001461 0.000001059 4 8 0.000000166 0.000000685 -0.000002244 5 1 0.000000047 0.000001217 0.000000050 6 7 0.000000621 0.000002904 -0.000000305 7 7 0.000000215 0.000001841 -0.000000533 8 7 0.000000347 0.000001639 -0.000000410 9 7 -0.000000018 -0.000000564 -0.000000210 10 7 -0.000000600 -0.000003346 0.000000853 11 6 0.000000234 0.000001971 0.000000025 12 6 0.000000340 0.000002034 0.000000680 13 6 0.000000085 0.000001135 -0.000000007 14 6 -0.000000082 0.000000847 0.000000014 15 6 0.000000357 0.000000500 0.000000659 16 6 -0.000000011 0.000001470 -0.000000378 17 6 0.000000438 0.000000827 -0.000000084 18 6 0.000000186 0.000001792 0.000001110 19 6 0.000000308 0.000000761 0.000000994 20 6 0.000000116 0.000001300 0.000000599 21 6 0.000000303 0.000000591 -0.000000119 22 6 0.000000082 -0.000000141 -0.000000363 23 6 -0.000000148 -0.000000997 -0.000000952 24 6 -0.000000360 -0.000001281 -0.000000277 25 6 -0.000000193 -0.000001491 -0.000000153 26 6 -0.000000398 -0.000002211 -0.000000645 27 6 -0.000000503 -0.000001883 0.000000222 28 6 -0.000000311 -0.000002715 -0.000000001 29 6 -0.000000501 -0.000002227 0.000001140 30 6 -0.000000255 -0.000001904 0.000000487 31 6 -0.000000262 -0.000004069 -0.000000357 32 1 0.000000229 0.000002898 -0.000000666 33 1 0.000000352 0.000001771 0.000000932 34 1 0.000000162 0.000000998 -0.000000591 35 1 0.000000324 0.000001011 0.000001103 36 1 -0.000000015 0.000000092 0.000000525 37 1 -0.000000296 -0.000001047 -0.000001399 38 1 -0.000000365 -0.000001864 -0.000001038 39 1 -0.000000434 -0.000002814 -0.000000829 40 1 -0.000000326 -0.000002557 0.000001004 41 1 -0.000000157 -0.000001364 0.000000667 42 1 0.000000320 0.000000769 0.000000531 43 1 -0.000000095 0.000000778 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004069 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000909 RMS 0.000000171 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 90 91 93 116 117 118 120 121 122 123 128 129 130 131 136 145 153 157 169 172 DE= 1.16D-10 DEPred=-2.42D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00021 0.00156 0.00251 0.00296 0.00714 Eigenvalues --- 0.01079 0.01166 0.01412 0.01520 0.01634 Eigenvalues --- 0.01800 0.01832 0.01878 0.01970 0.02016 Eigenvalues --- 0.02087 0.02114 0.02151 0.02169 0.02193 Eigenvalues --- 0.02201 0.02206 0.02246 0.02284 0.02337 Eigenvalues --- 0.02499 0.02547 0.02770 0.02779 0.02942 Eigenvalues --- 0.03288 0.03662 0.03851 0.04817 0.05361 Eigenvalues --- 0.05790 0.06032 0.06475 0.06581 0.06763 Eigenvalues --- 0.07456 0.07717 0.08942 0.10128 0.11641 Eigenvalues --- 0.12816 0.13196 0.14631 0.15059 0.15245 Eigenvalues --- 0.15450 0.15830 0.15913 0.16003 0.16081 Eigenvalues --- 0.16268 0.17134 0.17729 0.19210 0.20438 Eigenvalues --- 0.21318 0.22151 0.22421 0.22622 0.23211 Eigenvalues --- 0.23862 0.24134 0.24423 0.24781 0.24989 Eigenvalues --- 0.25276 0.25900 0.26730 0.28020 0.28898 Eigenvalues --- 0.29605 0.30179 0.30833 0.31635 0.32320 Eigenvalues --- 0.32645 0.33501 0.34010 0.34269 0.34774 Eigenvalues --- 0.35002 0.35008 0.35189 0.35346 0.35429 Eigenvalues --- 0.35546 0.35576 0.35766 0.35951 0.36021 Eigenvalues --- 0.36238 0.36563 0.36658 0.38311 0.40779 Eigenvalues --- 0.42049 0.42603 0.43380 0.45041 0.45875 Eigenvalues --- 0.46023 0.47436 0.48126 0.48462 0.49070 Eigenvalues --- 0.49633 0.51677 0.52400 0.52601 0.53771 Eigenvalues --- 0.55356 0.56064 0.56361 0.60429 0.62325 Eigenvalues --- 0.64211 0.67281 1.29402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.33849550D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10955 -0.10955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06607 R21 2.94971 -0.00000 0.00000 -0.00000 0.00000 2.94971 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00001 -0.00001 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 0.00000 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1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 0.00000 -0.00001 -0.00000 1.87326 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 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D109 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.916204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646955 5.300923 7.296896 2 9 0 -1.111837 7.920841 3.842861 3 9 0 3.888527 9.620335 3.883652 4 8 0 3.115306 5.624537 4.903754 5 1 0 3.257242 5.387640 3.965618 6 7 0 5.256035 7.457463 0.950122 7 7 0 4.349311 6.053462 2.457855 8 7 0 4.951162 7.088710 3.082002 9 7 0 2.054267 7.542674 8.479330 10 7 0 -0.391013 9.413524 15.446499 11 6 0 4.555391 6.320538 1.180822 12 6 0 5.483279 7.914978 2.169703 13 6 0 4.939545 7.173746 4.534410 14 6 0 3.539843 6.927042 5.063276 15 6 0 2.419476 8.005367 4.927432 16 6 0 1.063623 7.509111 4.595358 17 6 0 0.117123 8.359792 4.155069 18 6 0 0.345491 9.791134 4.256625 19 6 0 1.633091 10.179855 4.202752 20 6 0 2.658675 9.344421 4.365318 21 6 0 3.075542 7.577839 6.296613 22 6 0 2.296288 6.917806 7.364837 23 6 0 1.009166 5.522538 8.872346 24 6 0 1.323811 6.764997 9.351223 25 6 0 0.953316 7.318346 10.667596 26 6 0 0.295802 6.536084 11.626620 27 6 0 -0.053169 7.070067 12.856683 28 6 0 0.257730 8.404744 13.144185 29 6 0 0.917596 9.195915 12.197681 30 6 0 1.260899 8.651205 10.969349 31 6 0 -0.101658 8.963475 14.419480 32 1 0 4.187253 5.673342 0.398023 33 1 0 6.011097 8.818775 2.437581 34 1 0 0.834597 6.458303 4.722743 35 1 0 -0.486027 10.427044 4.555315 36 1 0 3.702736 8.371895 6.689570 37 1 0 0.445239 4.733788 9.348284 38 1 0 0.056433 5.499054 11.418373 39 1 0 -0.561523 6.461226 13.595661 40 1 0 1.156082 10.228395 12.427150 41 1 0 1.771412 9.254521 10.228350 42 1 0 5.326023 8.148710 4.820261 43 1 0 5.584862 6.391841 4.943724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138605 0.000000 3 F 5.944089 5.281438 0.000000 4 O 2.826289 4.926180 4.195817 0.000000 5 H 3.701074 5.051834 4.280297 0.977939 0.000000 6 N 7.612992 7.009455 3.892774 4.855259 4.168040 7 N 5.593331 5.935443 3.868825 2.772934 1.977191 8 N 5.646175 6.166953 2.860238 2.972027 2.558081 9 N 2.567003 5.627084 5.366697 4.194019 5.144406 10 N 9.353226 11.721438 12.331126 11.738832 12.701501 11 C 6.848720 6.462577 4.317251 4.051973 3.211009 12 C 6.916557 6.804046 2.896394 4.281173 3.816803 13 C 4.688277 6.136417 2.741153 2.421634 2.518699 14 C 3.349081 4.910721 2.960898 1.379202 1.911668 15 C 3.677658 3.695080 2.419857 2.480543 2.911946 16 C 3.537608 2.338462 3.597760 2.802879 3.115954 17 C 4.644151 1.341825 3.985741 4.126894 4.327808 18 C 5.576652 2.406865 3.566705 5.044917 5.287129 19 C 5.777360 3.573135 2.345609 4.841414 5.065513 20 C 5.095841 4.064026 1.349321 3.786286 4.021711 21 C 2.868061 4.865460 3.264217 2.399381 3.203674 22 C 1.743720 5.002571 4.685887 2.898321 3.849614 23 C 1.714040 5.962066 7.068926 4.493991 5.398890 24 C 2.543264 6.132733 6.680198 4.928497 5.885576 25 C 3.989079 7.155758 7.741867 6.384752 7.345216 26 C 4.700824 8.030312 9.076003 7.346935 8.293370 27 C 6.077132 9.115569 10.126999 8.682043 9.635373 28 C 6.764203 9.414059 10.020869 9.154234 10.116624 29 C 6.302430 8.691803 8.839097 8.413444 9.367164 30 C 4.986015 7.546532 7.619104 7.027873 7.980507 31 C 8.197752 10.675787 11.285243 10.585197 11.547815 32 H 7.361132 6.708094 5.274239 4.631745 3.697876 33 H 7.418488 7.315552 2.690525 4.966968 4.657393 34 H 2.936957 2.588787 4.475378 2.435070 2.754771 35 H 6.192172 2.679605 4.498737 6.012910 6.305188 36 H 3.745123 5.611357 3.076735 3.328992 4.064991 37 H 2.444168 6.549159 8.099184 5.260850 6.108025 38 H 4.422170 8.038551 9.404356 7.198105 8.111790 39 H 6.774816 9.876763 11.140289 9.474618 10.415051 40 H 7.130249 9.173783 8.990403 9.035240 9.972226 41 H 4.923398 7.132062 6.698596 6.582868 7.508812 42 H 5.270593 6.515618 2.260378 3.356440 3.554403 43 H 4.715361 6.956689 3.797957 2.586321 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613860 6.142412 0.000000 10 N 15.679932 14.229039 13.668371 7.617146 0.000000 11 C 1.355257 1.320838 2.088351 7.811367 15.412431 12 C 1.322247 2.198672 1.340954 7.190835 14.595419 13 C 3.609401 2.432179 1.454942 4.901360 12.349297 14 C 4.488284 2.864716 2.437909 3.775628 11.377414 15 C 4.915817 3.692290 3.264246 3.600478 10.978731 16 C 5.555783 4.181337 4.192844 4.008458 11.112606 17 C 6.123259 5.109903 5.112246 4.808268 11.351869 18 C 6.363365 5.765096 5.467635 5.080032 11.220442 19 C 5.578238 5.239240 4.671279 5.041947 11.450157 20 C 4.687265 4.162581 3.462748 4.531743 11.493387 21 C 5.775293 4.322300 3.753788 2.410081 9.955258 22 C 7.085188 5.388921 5.041848 1.300434 8.874878 23 C 9.194642 7.251492 7.177764 2.308170 7.766580 24 C 9.301633 7.561643 7.250213 1.377877 6.863506 25 C 10.628360 8.973993 8.577688 2.459862 5.388405 26 C 11.808491 10.036439 9.746192 3.743108 4.831444 27 C 13.042389 11.338031 10.981259 4.881175 3.508999 28 C 13.212704 11.681918 11.180687 5.072631 2.595988 29 C 12.179977 10.794253 10.188502 4.225087 3.509221 30 C 10.852237 9.419771 8.847015 2.838744 4.832682 31 C 14.573831 13.090446 12.553252 6.477042 1.158032 32 H 2.151789 2.100872 3.128988 8.564552 16.168059 33 H 2.153096 3.226284 2.128819 7.334008 14.511123 34 H 5.897465 4.200812 4.476108 4.095779 11.190818 35 H 7.401831 6.848945 6.548140 5.492775 10.938653 36 H 6.015828 4.868326 4.027366 2.570661 9.722530 37 H 10.054416 8.028781 8.069404 3.351701 7.732236 38 H 11.851392 9.951234 9.796961 4.099475 5.634632 39 H 13.955147 12.179216 11.887828 5.847113 3.488658 40 H 12.498394 11.270032 10.563714 4.858510 3.489124 41 H 10.072612 8.790502 8.116146 2.463635 5.650703 42 H 3.932009 3.305298 2.070185 4.945751 12.132650 43 H 4.146387 2.796539 2.086434 5.127380 12.455920 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622943 1.516485 0.000000 15 C 4.630104 4.123121 2.682687 1.560917 0.000000 16 C 5.026351 5.057854 3.890881 2.586391 1.481513 17 C 5.718648 5.738917 4.980598 3.820030 2.454178 18 C 6.263294 5.854235 5.294640 4.365501 2.817864 19 C 5.706683 4.907841 4.480996 3.867428 2.423212 20 C 4.783557 3.852586 3.153218 2.665956 1.471820 21 C 5.471936 4.789806 2.596759 1.469774 1.577295 22 C 6.610773 6.175813 3.881189 2.616046 2.671874 23 C 8.507177 8.406358 6.082109 4.783928 4.869883 24 C 8.797505 8.378415 6.036745 4.829446 4.723233 25 C 10.196540 9.648352 7.316208 6.184791 5.964152 26 C 11.282963 10.874030 8.501200 7.331721 7.179687 27 C 12.574830 12.065557 9.705574 8.582971 8.358336 28 C 12.881609 12.164928 9.877397 8.846297 8.505744 29 C 11.952930 11.092637 8.887686 7.932447 7.518615 30 C 10.587774 9.787966 7.558026 6.561100 6.185804 31 C 14.280591 13.503625 11.239727 10.244323 9.867779 32 H 1.080353 3.137430 4.463951 4.873960 5.392488 33 H 3.152731 1.080371 2.872462 4.071858 4.445305 34 H 5.138919 5.500014 4.171082 2.766592 2.224218 35 H 7.325741 6.901755 6.326232 5.358700 3.800649 36 H 5.939814 4.879375 2.758617 2.181506 2.210482 37 H 9.280009 9.329192 7.023216 5.722607 5.843353 38 H 11.212623 10.992053 8.604552 7.386512 7.348326 39 H 13.428732 13.007903 10.624298 9.478386 9.295640 40 H 12.381702 11.370653 9.270427 8.414743 7.923622 41 H 9.910426 8.972965 6.840149 5.934854 5.484533 42 H 4.145069 2.665486 1.087028 2.177606 2.912053 43 H 3.901836 3.166300 1.093320 2.117270 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416213 1.452999 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442432 2.733714 2.358429 1.332742 0.000000 21 C 2.635680 3.734957 4.063669 3.638049 2.650375 22 C 3.088546 4.138924 4.660752 4.591249 3.875164 23 C 4.716149 5.576598 6.321887 6.624574 6.135223 24 C 4.820752 5.567717 6.005793 6.185762 5.770142 25 C 6.076234 6.648069 6.898165 7.102431 6.836076 26 C 7.139676 7.692977 8.056963 8.377304 8.136119 27 C 8.348022 8.798322 9.029072 9.349052 9.199460 28 C 8.633311 8.990327 8.995471 9.219103 9.149646 29 C 7.788578 8.125482 7.983857 8.086962 8.024919 30 C 6.478507 6.915747 6.870086 6.947095 6.785835 31 C 9.999321 10.284475 10.206302 10.434101 10.433155 32 H 5.544794 6.156166 6.826724 6.427159 5.617188 33 H 5.554163 6.156247 6.029386 4.912770 3.902718 34 H 1.082994 2.110138 3.400625 3.841605 3.432883 35 H 3.304142 2.190323 1.088586 2.162421 3.331264 36 H 3.477792 4.390953 4.382301 3.706267 2.727273 37 H 5.538512 6.342321 7.177165 7.585983 7.140531 38 H 7.183891 7.806605 8.354408 8.744194 8.444175 39 H 9.205684 9.653491 9.956333 10.337856 10.192238 40 H 8.290960 8.543912 8.222271 8.238362 8.248171 41 H 5.939530 6.357826 6.163011 6.097803 5.930469 42 H 4.315984 5.255443 5.274556 4.259649 2.958284 43 H 4.670251 5.864382 6.283176 5.524000 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889546 2.424054 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865867 3.587788 2.539875 1.475229 0.000000 26 C 6.100916 4.723394 3.020296 2.507317 1.401423 27 C 7.285683 5.975241 4.404355 3.778544 2.422139 28 C 7.450710 6.306153 5.207723 4.267536 2.792418 29 C 6.488259 5.517876 4.955798 3.765196 2.422334 30 C 5.126354 4.131490 3.774831 2.485976 1.400777 31 C 8.831509 7.726765 6.621531 5.705480 4.230373 32 H 6.297331 7.325363 9.051913 9.463128 10.891672 33 H 5.004952 6.456883 8.791512 8.601575 9.775765 34 H 2.958422 3.054234 4.257386 4.664356 6.007915 35 H 4.882095 5.286723 6.702726 6.299748 7.006831 36 H 1.085501 2.132711 4.487612 3.914818 4.949138 37 H 4.931512 3.482870 1.080120 2.213076 2.945958 38 H 6.298316 4.843652 2.718549 2.735319 2.162843 39 H 8.231110 6.870133 5.065364 4.654248 3.406312 40 H 6.949335 6.155248 5.899432 4.635147 3.406689 41 H 4.468844 3.733020 4.043199 2.677205 2.147322 42 H 2.751395 4.143584 6.476992 6.201772 7.348564 43 H 3.087651 4.117420 6.093172 6.141811 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416021 2.790842 2.407696 1.386854 0.000000 31 C 3.721595 2.455540 1.437956 2.455462 3.722563 32 H 11.915079 13.234434 13.614931 12.740923 11.365921 33 H 11.059553 12.181584 12.161580 11.015696 9.766449 34 H 6.925306 8.205082 8.662684 7.960911 6.634052 35 H 8.108895 8.964896 8.855030 7.867121 6.880784 36 H 6.273106 7.337224 7.316502 6.226982 4.935291 37 H 2.908852 4.244464 5.283933 5.315333 4.317327 38 H 1.084479 2.132798 3.385555 3.875010 3.404176 39 H 2.148891 1.084066 2.156912 3.408909 3.874886 40 H 3.874802 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874154 3.393442 2.147255 1.083371 42 H 8.615696 9.730532 9.748890 8.657783 7.388439 43 H 8.523853 9.739728 9.983871 9.070066 7.753035 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451863 4.168927 0.000000 34 H 10.058786 5.528080 6.131064 0.000000 35 H 9.979555 7.856227 7.020253 4.186046 0.000000 36 H 8.635675 6.862981 4.858770 3.969441 5.130732 37 H 6.626189 9.746415 9.768506 4.951887 7.500198 38 H 4.586267 11.770394 11.275336 6.808609 8.466458 39 H 2.674210 14.048107 13.162831 8.982085 9.872247 40 H 2.674193 13.215007 11.195968 8.583404 8.043741 41 H 4.599856 10.737619 8.880365 6.245651 6.217247 42 H 11.057512 5.194269 2.568166 4.799989 6.248274 43 H 11.346355 4.809672 3.514604 4.755866 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626486 2.240998 0.000000 39 H 8.338385 4.694447 2.459315 0.000000 40 H 6.546134 6.338408 4.959185 4.301993 0.000000 41 H 4.126985 4.792732 4.296608 4.958212 2.482294 42 H 2.485798 7.482429 8.850104 10.701330 8.920665 43 H 3.242066 6.968860 8.560472 10.613147 9.504468 41 42 43 41 H 0.000000 42 H 6.565478 0.000000 43 H 7.117908 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277826 0.0637783 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4040220262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000033 -0.000017 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2120 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1907 11. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000148 -0.000001649 2 9 -0.000000258 0.000001375 -0.000000482 3 9 -0.000000233 0.000000898 0.000001255 4 8 -0.000000149 0.000000963 0.000001129 5 1 0.000000287 0.000001326 -0.000002151 6 7 -0.000000112 0.000002026 0.000000971 7 7 0.000000259 0.000001604 -0.000000410 8 7 -0.000000055 0.000001595 0.000000491 9 7 -0.000000359 -0.000001035 0.000000475 10 7 -0.000000477 -0.000004228 0.000000332 11 6 0.000000440 0.000003359 -0.000000911 12 6 0.000000613 0.000001903 -0.000000026 13 6 -0.000000084 0.000000755 0.000000281 14 6 0.000000437 0.000001477 -0.000001041 15 6 -0.000000460 0.000001238 -0.000000720 16 6 0.000000566 0.000000497 0.000000377 17 6 0.000000214 0.000001456 0.000001118 18 6 0.000000434 0.000000729 0.000000178 19 6 0.000001332 0.000001136 0.000001379 20 6 0.000000371 0.000001371 0.000000509 21 6 -0.000000356 -0.000000238 0.000000717 22 6 -0.000000005 -0.000000470 -0.000000156 23 6 -0.000000253 -0.000000287 -0.000000839 24 6 -0.000000068 -0.000000493 -0.000000607 25 6 -0.000000420 -0.000001653 -0.000000361 26 6 -0.000000020 -0.000001696 -0.000000894 27 6 -0.000000380 -0.000002978 -0.000001068 28 6 -0.000000584 -0.000002808 0.000000614 29 6 -0.000000182 -0.000002433 0.000000167 30 6 -0.000000282 -0.000002148 0.000000184 31 6 -0.000000537 -0.000002059 0.000001374 32 1 0.000000652 0.000002690 -0.000000801 33 1 0.000000301 0.000002070 0.000000610 34 1 0.000000045 0.000001044 -0.000000647 35 1 -0.000000130 0.000001528 0.000001264 36 1 0.000000054 0.000000070 0.000000270 37 1 -0.000000297 -0.000001169 -0.000001375 38 1 -0.000000296 -0.000002044 -0.000001107 39 1 -0.000000570 -0.000002965 -0.000000457 40 1 -0.000000235 -0.000002248 0.000001201 41 1 -0.000000109 -0.000001484 0.000000716 42 1 0.000000015 0.000000915 0.000000345 43 1 0.000000510 0.000000559 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001211 RMS 0.000000276 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 88 89 90 91 92 93 99 109 116 117 118 120 122 123 128 129 130 131 132 137 141 143 144 146 151 153 155 157 158 169 172 173 DE= 2.00D-11 DEPred=-3.92D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00020 0.00175 0.00227 0.00315 0.00636 Eigenvalues --- 0.01033 0.01204 0.01503 0.01635 0.01744 Eigenvalues --- 0.01810 0.01829 0.01934 0.02001 0.02014 Eigenvalues --- 0.02084 0.02100 0.02154 0.02167 0.02191 Eigenvalues --- 0.02198 0.02206 0.02233 0.02266 0.02356 Eigenvalues --- 0.02482 0.02559 0.02730 0.02910 0.03120 Eigenvalues --- 0.03187 0.03635 0.03830 0.05095 0.05418 Eigenvalues --- 0.05828 0.05976 0.06574 0.06599 0.06908 Eigenvalues --- 0.07430 0.07823 0.09071 0.09937 0.11976 Eigenvalues --- 0.12891 0.13601 0.14933 0.14995 0.15366 Eigenvalues --- 0.15551 0.15822 0.15864 0.16003 0.16083 Eigenvalues --- 0.16275 0.17242 0.18086 0.18784 0.20504 Eigenvalues --- 0.21592 0.22157 0.22398 0.22682 0.23224 Eigenvalues --- 0.23954 0.24147 0.24401 0.24876 0.25173 Eigenvalues --- 0.25387 0.25888 0.26900 0.27801 0.28859 Eigenvalues --- 0.29464 0.30280 0.30699 0.31637 0.32189 Eigenvalues --- 0.32656 0.33482 0.34006 0.34345 0.34837 Eigenvalues --- 0.34871 0.35071 0.35204 0.35362 0.35434 Eigenvalues --- 0.35469 0.35629 0.35802 0.35880 0.35964 Eigenvalues --- 0.36084 0.36308 0.37151 0.38441 0.41677 Eigenvalues --- 0.42292 0.42607 0.43593 0.45897 0.45994 Eigenvalues --- 0.46867 0.47671 0.48163 0.48574 0.49366 Eigenvalues --- 0.49862 0.51721 0.52161 0.52482 0.52859 Eigenvalues --- 0.54301 0.55726 0.56430 0.60788 0.61898 Eigenvalues --- 0.64412 0.67130 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.09499340D-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= 1.96336613D-04 Quartic linear search produced a step of -0.56747. Iteration 1 RMS(Cart)= 0.00011238 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 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 0.00000 -0.00000 2.64831 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 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 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 -0.00000 -0.00000 1.97949 A22 2.00579 -0.00000 0.00000 -0.00000 0.00000 2.00579 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 0.00000 0.00000 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0.00001 3.13655 D94 -0.00394 0.00000 0.00000 0.00001 0.00001 -0.00393 D95 -0.00376 -0.00000 -0.00000 0.00001 0.00001 -0.00375 D96 3.13895 -0.00000 -0.00000 0.00001 0.00000 3.13895 D97 -0.00246 -0.00000 -0.00000 0.00000 0.00000 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 -0.00000 -0.00000 0.00002 0.00002 3.13360 D100 -0.00532 -0.00000 -0.00000 0.00001 0.00001 -0.00530 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13788 -0.00000 -0.00000 0.00001 0.00001 3.13789 D104 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D105 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00001 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000643 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-5.957711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647077 5.300891 7.296928 2 9 0 -1.111863 7.920770 3.842954 3 9 0 3.888477 9.620335 3.883615 4 8 0 3.115358 5.624539 4.903770 5 1 0 3.257282 5.387641 3.965632 6 7 0 5.255982 7.457483 0.950096 7 7 0 4.349331 6.053461 2.457852 8 7 0 4.951157 7.088735 3.081983 9 7 0 2.054281 7.542682 8.479325 10 7 0 -0.391057 9.413536 15.446475 11 6 0 4.555381 6.320537 1.180814 12 6 0 5.483231 7.915014 2.169669 13 6 0 4.939557 7.173785 4.534390 14 6 0 3.539868 6.927056 5.063275 15 6 0 2.419475 8.005354 4.927439 16 6 0 1.063623 7.509073 4.595402 17 6 0 0.117098 8.359740 4.155135 18 6 0 0.345449 9.791085 4.256674 19 6 0 1.633042 10.179826 4.202769 20 6 0 2.658642 9.344408 4.365314 21 6 0 3.075571 7.577848 6.296616 22 6 0 2.296340 6.917802 7.364847 23 6 0 1.009260 5.522511 8.872367 24 6 0 1.323843 6.764993 9.351222 25 6 0 0.953318 7.318351 10.667582 26 6 0 0.295618 6.536151 11.626529 27 6 0 -0.053364 7.070138 12.856587 28 6 0 0.257706 8.404761 13.144163 29 6 0 0.917750 9.195871 12.197732 30 6 0 1.261064 8.651157 10.969405 31 6 0 -0.101691 8.963496 14.419455 32 1 0 4.187258 5.673320 0.398024 33 1 0 6.011022 8.818833 2.437529 34 1 0 0.834616 6.458263 4.722798 35 1 0 -0.486070 10.426987 4.555380 36 1 0 3.702752 8.371920 6.689559 37 1 0 0.445378 4.733735 9.348317 38 1 0 0.056100 5.499168 11.418223 39 1 0 -0.561863 6.461344 13.595505 40 1 0 1.156368 10.228309 12.427256 41 1 0 1.771717 9.254426 10.228465 42 1 0 5.326016 8.148762 4.820223 43 1 0 5.584900 6.391900 4.943703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138624 0.000000 3 F 5.944088 5.281437 0.000000 4 O 2.826270 4.926196 4.195809 0.000000 5 H 3.701057 5.051854 4.280285 0.977940 0.000000 6 N 7.612973 7.009473 3.892754 4.855254 4.168033 7 N 5.593317 5.935486 3.868821 2.772937 1.977191 8 N 5.646157 6.166974 2.860228 2.972025 2.558078 9 N 2.567003 5.627020 5.366700 4.194013 5.144399 10 N 9.353232 11.721331 12.331135 11.738827 12.701495 11 C 6.848705 6.462615 4.317241 4.051973 3.211007 12 C 6.916538 6.804056 2.896372 4.281169 3.816798 13 C 4.688260 6.136429 2.741146 2.421633 2.518699 14 C 3.349071 4.910728 2.960891 1.379203 1.911668 15 C 3.677662 3.695079 2.419856 2.480543 2.911944 16 C 3.537616 2.338464 3.597759 2.802887 3.115963 17 C 4.644164 1.341826 3.985740 4.126904 4.327821 18 C 5.576669 2.406865 3.566704 5.044922 5.287136 19 C 5.777373 3.573136 2.345608 4.841416 5.065514 20 C 5.095847 4.064026 1.349320 3.786284 4.021706 21 C 2.868057 4.865455 3.264222 2.399378 3.203672 22 C 1.743720 5.002551 4.685889 2.898313 3.849606 23 C 1.714040 5.962030 7.068924 4.493975 5.398874 24 C 2.543266 6.132659 6.680198 4.928487 5.885565 25 C 3.989080 7.155657 7.741866 6.384743 7.345205 26 C 4.700825 8.030082 9.075987 7.346935 8.293364 27 C 6.077133 9.115348 10.126986 8.682042 9.635365 28 C 6.764209 9.413949 10.020871 9.154227 10.116615 29 C 6.302434 8.691808 8.839113 8.413428 9.367151 30 C 4.986018 7.546559 7.619122 7.027855 7.980493 31 C 8.197759 10.675677 11.285247 10.585192 11.547808 32 H 7.361121 6.708149 5.274234 4.631749 3.697876 33 H 7.418470 7.315547 2.690496 4.966964 4.657388 34 H 2.936962 2.588790 4.475377 2.435083 2.754786 35 H 6.192194 2.679606 4.498736 6.012917 6.305196 36 H 3.745119 5.611347 3.076744 3.328990 4.064990 37 H 2.444165 6.549138 8.099182 5.260829 6.108003 38 H 4.422171 8.038221 9.404331 7.198116 8.111790 39 H 6.774817 9.876471 11.140267 9.474621 10.415046 40 H 7.130253 9.173867 8.990431 9.035219 9.972211 41 H 4.923402 7.132210 6.698632 6.582843 7.508796 42 H 5.270581 6.515621 2.260372 3.356439 3.554402 43 H 4.715338 6.956703 3.797951 2.586324 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613862 6.142415 0.000000 10 N 15.679930 14.229044 13.668380 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412429 12 C 1.322247 2.198672 1.340954 7.190833 14.595424 13 C 3.609400 2.432180 1.454941 4.901369 12.349313 14 C 4.488278 2.864720 2.437908 3.775628 11.377416 15 C 4.915811 3.692301 3.264248 3.600462 10.978715 16 C 5.555789 4.181364 4.192856 4.008415 11.112554 17 C 6.123273 5.109939 5.112263 4.808209 11.351786 18 C 6.363371 5.765125 5.467645 5.079981 11.220367 19 C 5.578237 5.239260 4.671284 5.041915 11.450113 20 C 4.687256 4.162591 3.462748 4.531728 11.493371 21 C 5.775288 4.322305 3.753788 2.410081 9.955259 22 C 7.085179 5.388919 5.041845 1.300434 8.874880 23 C 9.194625 7.251481 7.177754 2.308168 7.766586 24 C 9.301622 7.561640 7.250212 1.377876 6.863510 25 C 10.628350 8.973991 8.577690 2.459860 5.388410 26 C 11.808484 10.036444 9.746213 3.743113 4.831444 27 C 13.042382 11.338035 10.981278 4.881177 3.508998 28 C 13.212697 11.681919 11.180692 5.072630 2.595990 29 C 12.179966 10.794246 10.188488 4.225079 3.509228 30 C 10.852225 9.419764 8.846998 2.838734 4.832689 31 C 14.573825 13.090448 12.553258 6.477042 1.158032 32 H 2.151787 2.100873 3.128989 8.564551 16.168056 33 H 2.153095 3.226285 2.128821 7.334008 14.511133 34 H 5.897474 4.200841 4.476123 4.095734 11.190762 35 H 7.401837 6.848975 6.548150 5.492718 10.938558 36 H 6.015825 4.868332 4.027367 2.570673 9.722542 37 H 10.054393 8.028762 8.069387 3.351700 7.732250 38 H 11.851390 9.951247 9.797000 4.099487 5.634628 39 H 13.955142 12.179224 11.887858 5.847119 3.488653 40 H 12.498380 11.270021 10.563687 4.858498 3.489135 41 H 10.072598 8.790489 8.116111 2.463616 5.650711 42 H 3.932004 3.305298 2.070183 4.945766 12.132675 43 H 4.146390 2.796538 2.086435 5.127396 12.455945 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058649 3.622937 1.516484 0.000000 15 C 4.630109 4.123113 2.682687 1.560916 0.000000 16 C 5.026371 5.057856 3.890888 2.586395 1.481512 17 C 5.718679 5.738923 4.980606 3.820033 2.454176 18 C 6.263318 5.854232 5.294640 4.365499 2.817862 19 C 5.706697 4.907833 4.480993 3.867424 2.423211 20 C 4.783561 3.852574 3.153215 2.665952 1.471819 21 C 5.471937 4.789801 2.596758 1.469773 1.577298 22 C 6.610768 6.175806 3.881187 2.616044 2.671870 23 C 8.507162 8.406345 6.082104 4.783921 4.869873 24 C 8.797497 8.378410 6.036752 4.829443 4.723215 25 C 10.196532 9.648349 7.316219 6.184789 5.964129 26 C 11.282954 10.874042 8.501247 7.331731 7.179633 27 C 12.574821 12.065567 9.705616 8.582978 8.358286 28 C 12.881604 12.164928 9.877410 8.846296 8.505723 29 C 11.952924 11.092622 8.887665 7.932434 7.518622 30 C 10.587768 9.787949 7.558000 6.561086 6.185817 31 C 14.280587 13.503626 11.239741 10.244323 9.867760 32 H 1.080353 3.137429 4.463952 4.873964 5.392498 33 H 3.152730 1.080371 2.872463 4.071850 4.445291 34 H 5.138941 5.500020 4.171093 2.766601 2.224218 35 H 7.325767 6.901752 6.326231 5.358699 3.800648 36 H 5.939817 4.879372 2.758617 2.181505 2.210483 37 H 9.279988 9.329173 7.023203 5.722596 5.843347 38 H 11.212615 10.992080 8.604630 7.386533 7.348251 39 H 13.428722 13.007922 10.624359 9.478399 9.295575 40 H 12.381698 11.370627 9.270382 8.414723 7.923649 41 H 9.910423 8.972934 6.840086 5.934830 5.484583 42 H 4.145068 2.665481 1.087028 2.177605 2.912051 43 H 3.901838 3.166304 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442434 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734950 4.063662 3.638046 2.650376 22 C 3.088530 4.138904 4.660737 4.591242 3.875162 23 C 4.716122 5.576566 6.321866 6.624563 6.135217 24 C 4.820704 5.567654 6.005740 6.185730 5.770126 25 C 6.076176 6.647986 6.898091 7.102385 6.836053 26 C 7.139548 7.692793 8.056789 8.377188 8.136058 27 C 8.347904 8.798147 9.028904 9.348941 9.199402 28 C 8.633253 8.990240 8.995390 9.219052 9.149624 29 C 7.788581 8.125486 7.983872 8.086980 8.024933 30 C 6.478522 6.915769 6.870120 6.947126 6.785856 31 C 9.999266 10.284389 10.206221 10.434052 10.433134 32 H 5.544823 6.156211 6.826761 6.427184 5.617200 33 H 5.554156 6.156239 6.029368 4.912747 3.902696 34 H 1.082994 2.110139 3.400627 3.841608 3.432885 35 H 3.304145 2.190324 1.088587 2.162420 3.331264 36 H 3.477787 4.390941 4.382287 3.706258 2.727272 37 H 5.538494 6.342303 7.177158 7.585981 7.140529 38 H 7.183711 7.806346 8.354165 8.744032 8.444088 39 H 9.205530 9.653262 9.956112 10.337708 10.192161 40 H 8.291006 8.543981 8.222358 8.238432 8.248213 41 H 5.939617 6.357953 6.163159 6.097918 5.930538 42 H 4.315986 5.255442 5.274548 4.259639 2.958276 43 H 4.670260 5.864391 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424052 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539876 1.475228 0.000000 26 C 6.100922 4.723397 3.020292 2.507317 1.401423 27 C 7.285686 5.975243 4.404354 3.778544 2.422140 28 C 7.450708 6.306153 5.207729 4.267539 2.792421 29 C 6.488248 5.517870 4.955805 3.765196 2.422335 30 C 5.126342 4.131483 3.774838 2.485975 1.400777 31 C 8.831508 7.726766 6.621539 5.705484 4.230378 32 H 6.297337 7.325362 9.051900 9.463120 10.891663 33 H 5.004945 6.456876 8.791502 8.601573 9.775766 34 H 2.958420 3.054216 4.257352 4.664304 6.007853 35 H 4.882088 5.286709 6.702706 6.299690 7.006745 36 H 1.085501 2.132714 4.487614 3.914827 4.949148 37 H 4.931507 3.482867 1.080120 2.213079 2.945964 38 H 6.298331 4.843661 2.718537 2.735321 2.162843 39 H 8.231117 6.870137 5.065360 4.654249 3.406313 40 H 6.949319 6.155240 5.899442 4.635147 3.406690 41 H 4.468824 3.733008 4.043209 2.677205 2.147321 42 H 2.751396 4.143586 6.476993 6.201786 7.348583 43 H 3.087649 4.117419 6.093169 6.141826 7.421095 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416019 2.790842 2.407698 1.386855 0.000000 31 C 3.721598 2.455544 1.437957 2.455466 3.722567 32 H 11.915060 13.234416 13.614925 12.740924 11.365923 33 H 11.059576 12.181605 12.161584 11.015678 9.766429 34 H 6.925178 8.204963 8.662624 7.960907 6.634059 35 H 8.108686 8.964692 8.854930 7.867141 6.880827 36 H 6.273140 7.337253 7.316511 6.226966 4.935271 37 H 2.908846 4.244465 5.283947 5.315352 4.317345 38 H 1.084479 2.132796 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156913 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084227 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615754 9.730586 9.748911 8.657764 7.388414 43 H 8.523935 9.739803 9.983894 9.070032 7.752992 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451868 4.168926 0.000000 34 H 10.058728 5.528112 6.131063 0.000000 35 H 9.979455 7.856268 7.020232 4.186050 0.000000 36 H 8.635685 6.862987 4.858765 3.969438 5.130717 37 H 6.626206 9.746395 9.768491 4.951860 7.500197 38 H 4.586268 11.770369 11.275378 6.808426 8.466166 39 H 2.674213 14.048083 13.162865 8.981931 9.871977 40 H 2.674196 13.215015 11.195934 8.583440 8.043849 41 H 4.599859 10.737631 8.880323 6.245723 6.217427 42 H 11.057533 5.194268 2.568164 4.799995 6.248263 43 H 11.346378 4.809673 3.514612 4.755880 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626541 2.240968 0.000000 39 H 8.338425 4.694441 2.459312 0.000000 40 H 6.546100 6.338431 4.959184 4.301993 0.000000 41 H 4.126932 4.792753 4.296607 4.958212 2.482294 42 H 2.485799 7.482423 8.850195 10.701405 8.920618 43 H 3.242063 6.968846 8.560608 10.613255 9.504393 41 42 43 41 H 0.000000 42 H 6.565410 0.000000 43 H 7.117804 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277842 0.0637785 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060094048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= -0.000387 0.000288 -0.000198 Rot= 1.000000 -0.000006 0.000002 0.000015 Ang= -0.00 deg. B after Tr= 0.000169 -0.000120 0.000082 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3292 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2815 1305. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 -0.000000204 -0.000000855 2 9 0.000000353 0.000001527 0.000000019 3 9 0.000000206 0.000001400 0.000000954 4 8 0.000000210 0.000000951 -0.000001357 5 1 0.000000115 0.000001303 -0.000000575 6 7 0.000000573 0.000002692 0.000000130 7 7 0.000000230 0.000001953 -0.000000663 8 7 0.000000368 0.000001710 0.000000074 9 7 -0.000000150 -0.000000691 -0.000000225 10 7 -0.000000538 -0.000003523 0.000000767 11 6 0.000000248 0.000002164 -0.000000256 12 6 0.000000275 0.000001929 0.000000174 13 6 0.000000299 0.000001078 -0.000000130 14 6 -0.000000299 0.000000088 -0.000000099 15 6 0.000000662 0.000001108 0.000000249 16 6 0.000000127 0.000001225 -0.000000255 17 6 -0.000000044 0.000000701 0.000000156 18 6 0.000000223 0.000001498 0.000000684 19 6 0.000000736 0.000001149 0.000001106 20 6 -0.000000190 0.000001066 0.000000899 21 6 0.000000158 0.000000668 -0.000000128 22 6 0.000000114 -0.000000143 -0.000000224 23 6 -0.000000237 -0.000000805 -0.000000928 24 6 -0.000000257 -0.000001298 -0.000000238 25 6 -0.000000241 -0.000001674 -0.000000176 26 6 -0.000000399 -0.000002058 -0.000000604 27 6 -0.000000426 -0.000002172 -0.000000107 28 6 -0.000000357 -0.000002637 0.000000227 29 6 -0.000000414 -0.000002359 0.000000788 30 6 -0.000000228 -0.000001659 0.000000598 31 6 -0.000000365 -0.000003724 -0.000000143 32 1 0.000000334 0.000002832 -0.000000708 33 1 0.000000295 0.000001862 0.000000900 34 1 0.000000149 0.000001018 -0.000000633 35 1 0.000000148 0.000001080 0.000001165 36 1 -0.000000058 0.000000051 0.000000603 37 1 -0.000000264 -0.000001035 -0.000001360 38 1 -0.000000347 -0.000001916 -0.000001079 39 1 -0.000000454 -0.000002823 -0.000000733 40 1 -0.000000331 -0.000002490 0.000001074 41 1 -0.000000182 -0.000001428 0.000000684 42 1 0.000000182 0.000000807 0.000000544 43 1 0.000000001 0.000000777 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 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 0.000000553 RMS 0.000000110 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 116 117 118 120 122 123 128 129 130 136 145 153 157 169 173 174 DE= -1.29D-10 DEPred=-5.96D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00147 0.00239 0.00321 0.00707 Eigenvalues --- 0.00977 0.01263 0.01423 0.01639 0.01758 Eigenvalues --- 0.01814 0.01831 0.01892 0.01973 0.02054 Eigenvalues --- 0.02089 0.02122 0.02158 0.02171 0.02184 Eigenvalues --- 0.02205 0.02212 0.02247 0.02279 0.02376 Eigenvalues --- 0.02549 0.02579 0.02785 0.02942 0.03127 Eigenvalues --- 0.03207 0.03818 0.03946 0.05066 0.05426 Eigenvalues --- 0.05833 0.06146 0.06434 0.06636 0.06946 Eigenvalues --- 0.07450 0.08002 0.09043 0.10517 0.11911 Eigenvalues --- 0.12913 0.13795 0.14853 0.15203 0.15373 Eigenvalues --- 0.15728 0.15829 0.15895 0.16003 0.16098 Eigenvalues --- 0.16404 0.17187 0.18342 0.19535 0.20536 Eigenvalues --- 0.21593 0.22149 0.22466 0.22822 0.23322 Eigenvalues --- 0.23858 0.24048 0.24411 0.24880 0.25087 Eigenvalues --- 0.25591 0.25852 0.27006 0.27815 0.28912 Eigenvalues --- 0.29402 0.30457 0.30762 0.31840 0.32025 Eigenvalues --- 0.32652 0.33311 0.34051 0.34323 0.34774 Eigenvalues --- 0.34962 0.35150 0.35265 0.35424 0.35430 Eigenvalues --- 0.35491 0.35704 0.35861 0.35887 0.35962 Eigenvalues --- 0.36150 0.36296 0.38333 0.38657 0.41853 Eigenvalues --- 0.42554 0.42813 0.44609 0.45663 0.45996 Eigenvalues --- 0.47134 0.48196 0.48530 0.48887 0.49047 Eigenvalues --- 0.50952 0.51922 0.52605 0.53115 0.53682 Eigenvalues --- 0.55506 0.56350 0.57413 0.60711 0.62147 Eigenvalues --- 0.64238 0.67074 1.29110 Eigenvalue 1 is 9.49D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49556 0.49064 0.47916 0.47424 -0.07131 D75 D78 D92 D77 D90 1 -0.06899 -0.06471 0.06468 -0.06239 0.05979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.99899376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86765 0.13235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 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-0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.910068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647041 5.300903 7.296917 2 9 0 -1.111864 7.920773 3.842929 3 9 0 3.888475 9.620336 3.883610 4 8 0 3.115351 5.624540 4.903768 5 1 0 3.257282 5.387641 3.965631 6 7 0 5.256006 7.457476 0.950106 7 7 0 4.349342 6.053458 2.457859 8 7 0 4.951162 7.088734 3.081992 9 7 0 2.054271 7.542684 8.479324 10 7 0 -0.391022 9.413526 15.446491 11 6 0 4.555403 6.320530 1.180821 12 6 0 5.483245 7.915011 2.169680 13 6 0 4.939553 7.173786 4.534399 14 6 0 3.539860 6.927057 5.063275 15 6 0 2.419469 8.005356 4.927430 16 6 0 1.063619 7.509075 4.595386 17 6 0 0.117096 8.359741 4.155116 18 6 0 0.345446 9.791087 4.256657 19 6 0 1.633040 10.179828 4.202757 20 6 0 2.658639 9.344409 4.365305 21 6 0 3.075555 7.577851 6.296612 22 6 0 2.296321 6.917808 7.364842 23 6 0 1.009231 5.522521 8.872359 24 6 0 1.323829 6.764997 9.351220 25 6 0 0.953315 7.318352 10.667585 26 6 0 0.295637 6.536144 11.626541 27 6 0 -0.053336 7.070129 12.856603 28 6 0 0.257722 8.404755 13.144172 29 6 0 0.917745 9.195873 12.197733 30 6 0 1.261050 8.651161 10.969403 31 6 0 -0.101665 8.963487 14.419469 32 1 0 4.187286 5.673312 0.398031 33 1 0 6.011032 8.818831 2.437542 34 1 0 0.834612 6.458264 4.722778 35 1 0 -0.486074 10.426988 4.555362 36 1 0 3.702735 8.371924 6.689559 37 1 0 0.445340 4.733750 9.348306 38 1 0 0.056132 5.499158 11.418240 39 1 0 -0.561817 6.461329 13.595528 40 1 0 1.156353 10.228313 12.427253 41 1 0 1.771686 9.254436 10.228455 42 1 0 5.326009 8.148763 4.820234 43 1 0 5.584893 6.391901 4.943717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138610 0.000000 3 F 5.944089 5.281436 0.000000 4 O 2.826276 4.926196 4.195811 0.000000 5 H 3.701062 5.051856 4.280286 0.977940 0.000000 6 N 7.612978 7.009481 3.892756 4.855255 4.168034 7 N 5.593322 5.935491 3.868822 2.772937 1.977192 8 N 5.646163 6.166976 2.860229 2.972026 2.558079 9 N 2.567003 5.627035 5.366706 4.194015 5.144402 10 N 9.353231 11.721373 12.331143 11.738827 12.701497 11 C 6.848711 6.462624 4.317242 4.051973 3.211007 12 C 6.916544 6.804061 2.896374 4.281170 3.816798 13 C 4.688266 6.136429 2.741149 2.421634 2.518700 14 C 3.349075 4.910728 2.960894 1.379203 1.911668 15 C 3.677659 3.695079 2.419856 2.480543 2.911944 16 C 3.537609 2.338464 3.597758 2.802886 3.115963 17 C 4.644151 1.341826 3.985740 4.126904 4.327823 18 C 5.576656 2.406865 3.566704 5.044922 5.287138 19 C 5.777364 3.573136 2.345608 4.841416 5.065516 20 C 5.095844 4.064026 1.349320 3.786285 4.021707 21 C 2.868058 4.865454 3.264225 2.399379 3.203673 22 C 1.743720 5.002553 4.685893 2.898316 3.849609 23 C 1.714040 5.962032 7.068929 4.493980 5.398879 24 C 2.543265 6.132674 6.680204 4.928490 5.885568 25 C 3.989080 7.155683 7.741874 6.384745 7.345208 26 C 4.700825 8.030123 9.075996 7.346936 8.293367 27 C 6.077133 9.115393 10.126995 8.682043 9.635368 28 C 6.764207 9.413986 10.020879 9.154228 10.116618 29 C 6.302433 8.691832 8.839121 8.413430 9.367154 30 C 4.986017 7.546576 7.619128 7.027858 7.980496 31 C 8.197758 10.675717 11.285255 10.585192 11.547810 32 H 7.361125 6.708158 5.274235 4.631749 3.697876 33 H 7.418474 7.315550 2.690496 4.966964 4.657388 34 H 2.936957 2.588790 4.475376 2.435081 2.754784 35 H 6.192177 2.679606 4.498736 6.012915 6.305198 36 H 3.745121 5.611345 3.076748 3.328992 4.064992 37 H 2.444165 6.549136 8.099186 5.260834 6.108009 38 H 4.422171 8.038269 9.404340 7.198116 8.111792 39 H 6.774817 9.876524 11.140277 9.474622 10.415048 40 H 7.130252 9.173885 8.990437 9.035221 9.972214 41 H 4.923401 7.132213 6.698637 6.582846 7.508799 42 H 5.270585 6.515620 2.260375 3.356440 3.554402 43 H 4.715348 6.956704 3.797953 2.586325 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613863 6.142414 0.000000 10 N 15.679931 14.229043 13.668374 7.617147 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412433 12 C 1.322247 2.198672 1.340954 7.190834 14.595419 13 C 3.609401 2.432180 1.454941 4.901365 12.349301 14 C 4.488280 2.864721 2.437908 3.775628 11.377414 15 C 4.915813 3.692302 3.264247 3.600470 10.978727 16 C 5.555792 4.181365 4.192856 4.008429 11.112579 17 C 6.123280 5.109944 5.112265 4.808223 11.351820 18 C 6.363381 5.765130 5.467648 5.079992 11.220398 19 C 5.578245 5.239265 4.671286 5.041923 11.450135 20 C 4.687261 4.162594 3.462749 4.531735 11.493385 21 C 5.775291 4.322307 3.753788 2.410081 9.955257 22 C 7.085182 5.388922 5.041845 1.300434 8.874879 23 C 9.194630 7.251486 7.177757 2.308168 7.766585 24 C 9.301626 7.561643 7.250212 1.377877 6.863509 25 C 10.628353 8.973993 8.577688 2.459860 5.388408 26 C 11.808487 10.036445 9.746209 3.743112 4.831443 27 C 13.042385 11.338036 10.981273 4.881176 3.508998 28 C 13.212700 11.681920 11.180688 5.072629 2.595989 29 C 12.179969 10.794248 10.188486 4.225079 3.509227 30 C 10.852228 9.419766 8.846997 2.838734 4.832687 31 C 14.573827 13.090448 12.553252 6.477041 1.158032 32 H 2.151788 2.100873 3.128989 8.564555 16.168063 33 H 2.153095 3.226285 2.128820 7.334005 14.511124 34 H 5.897474 4.200840 4.476121 4.095750 11.190790 35 H 7.401848 6.848980 6.548153 5.492727 10.938594 36 H 6.015827 4.868333 4.027367 2.570668 9.722533 37 H 10.054399 8.028769 8.069391 3.351701 7.732248 38 H 11.851393 9.951247 9.796995 4.099486 5.634628 39 H 13.955145 12.179225 11.887852 5.847118 3.488653 40 H 12.498384 11.270023 10.563685 4.858498 3.489133 41 H 10.072602 8.790491 8.116112 2.463617 5.650710 42 H 3.932005 3.305298 2.070183 4.945760 12.132659 43 H 4.146389 2.796537 2.086435 5.127388 12.455924 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622939 1.516485 0.000000 15 C 4.630111 4.123114 2.682686 1.560916 0.000000 16 C 5.026375 5.057857 3.890887 2.586394 1.481512 17 C 5.718687 5.738928 4.980606 3.820033 2.454176 18 C 6.263327 5.854238 5.294641 4.365499 2.817862 19 C 5.706705 4.907838 4.480993 3.867424 2.423211 20 C 4.783566 3.852577 3.153215 2.665953 1.471819 21 C 5.471940 4.789803 2.596758 1.469774 1.577298 22 C 6.610772 6.175808 3.881187 2.616044 2.671872 23 C 8.507168 8.406349 6.082105 4.783924 4.869877 24 C 8.797502 8.378412 6.036749 4.829444 4.723222 25 C 10.196537 9.648349 7.316212 6.184789 5.964139 26 C 11.282958 10.874040 8.501237 7.331730 7.179647 27 C 12.574826 12.065565 9.705605 8.582977 8.358300 28 C 12.881608 12.164926 9.877400 8.846295 8.505735 29 C 11.952929 11.092621 8.887659 7.932434 7.518631 30 C 10.587773 9.787950 7.557996 6.561087 6.185825 31 C 14.280591 13.503623 11.239729 10.244321 9.867772 32 H 1.080353 3.137429 4.463952 4.873965 5.392501 33 H 3.152731 1.080371 2.872463 4.071851 4.445291 34 H 5.138941 5.500019 4.171091 2.766599 2.224218 35 H 7.325777 6.901759 6.326231 5.358698 3.800648 36 H 5.939819 4.879373 2.758617 2.181506 2.210484 37 H 9.279994 9.329178 7.023207 5.722599 5.843349 38 H 11.212619 10.992077 8.604618 7.386531 7.348265 39 H 13.428727 13.007919 10.624346 9.478397 9.295590 40 H 12.381702 11.370627 9.270377 8.414724 7.923657 41 H 9.910427 8.972936 6.840085 5.934831 5.484586 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901836 3.166303 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635677 3.734949 4.063659 3.638044 2.650376 22 C 3.088534 4.138905 4.660736 4.591241 3.875163 23 C 4.716127 5.576568 6.321865 6.624562 6.135218 24 C 4.820718 5.567667 6.005750 6.185737 5.770132 25 C 6.076195 6.648008 6.898110 7.102398 6.836063 26 C 7.139575 7.692826 8.056818 8.377209 8.136072 27 C 8.347932 8.798183 9.028937 9.348964 9.199418 28 C 8.633277 8.990269 8.995418 9.219072 9.149637 29 C 7.788598 8.125506 7.983890 8.086993 8.024942 30 C 6.478536 6.915783 6.870132 6.947135 6.785864 31 C 9.999290 10.284420 10.206251 10.434073 10.433148 32 H 5.544827 6.156219 6.826771 6.427192 5.617204 33 H 5.554156 6.156241 6.029372 4.912750 3.902697 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477787 4.390940 4.382285 3.706256 2.727273 37 H 5.538497 6.342301 7.177154 7.585978 7.140530 38 H 7.183741 7.806384 8.354198 8.744055 8.444104 39 H 9.205562 9.653304 9.956150 10.337735 10.192178 40 H 8.291020 8.543996 8.222370 8.238441 8.248221 41 H 5.939623 6.357955 6.163158 6.097918 5.930540 42 H 4.315985 5.255442 5.274547 4.259638 2.958275 43 H 4.670260 5.864391 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539876 1.475228 0.000000 26 C 6.100921 4.723397 3.020293 2.507317 1.401423 27 C 7.285686 5.975242 4.404354 3.778544 2.422140 28 C 7.450707 6.306153 5.207728 4.267538 2.792420 29 C 6.488249 5.517870 4.955804 3.765196 2.422334 30 C 5.126343 4.131484 3.774837 2.485975 1.400777 31 C 8.831506 7.726765 6.621538 5.705483 4.230376 32 H 6.297339 7.325365 9.051906 9.463126 10.891669 33 H 5.004945 6.456876 8.791503 8.601572 9.775763 34 H 2.958421 3.054222 4.257361 4.664321 6.007875 35 H 4.882084 5.286705 6.702701 6.299697 7.006763 36 H 1.085501 2.132713 4.487614 3.914824 4.949143 37 H 4.931509 3.482868 1.080120 2.213079 2.945964 38 H 6.298329 4.843660 2.718539 2.735320 2.162843 39 H 8.231116 6.870136 5.065361 4.654248 3.406313 40 H 6.949320 6.155240 5.899441 4.635147 3.406689 41 H 4.468825 3.733009 4.043207 2.677204 2.147321 42 H 2.751395 4.143584 6.476993 6.201781 7.348574 43 H 3.087649 4.117418 6.093170 6.141819 7.421084 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915068 13.234424 13.614932 12.740931 11.365929 33 H 11.059570 12.181598 12.161577 11.015674 9.766426 34 H 6.925207 8.204994 8.662650 7.960927 6.634076 35 H 8.108718 8.964729 8.854961 7.867159 6.880837 36 H 6.273133 7.337245 7.316504 6.226961 4.935267 37 H 2.908847 4.244465 5.283946 5.315350 4.317343 38 H 1.084479 2.132797 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615741 9.730571 9.748898 8.657755 7.388408 43 H 8.523917 9.739783 9.983877 9.070021 7.752984 31 32 33 34 35 31 C 0.000000 32 H 15.027344 0.000000 33 H 13.451860 4.168926 0.000000 34 H 10.058755 5.528111 6.131060 0.000000 35 H 9.979489 7.856280 7.020236 4.186050 0.000000 36 H 8.635677 6.862989 4.858766 3.969439 5.130712 37 H 6.626204 9.746403 9.768494 4.951867 7.500187 38 H 4.586268 11.770377 11.275371 6.808459 8.466203 39 H 2.674212 14.048092 13.162857 8.981966 9.872021 40 H 2.674195 13.215021 11.195931 8.583456 8.043862 41 H 4.599858 10.737635 8.880322 6.245731 6.217423 42 H 11.057519 5.194269 2.568164 4.799992 6.248262 43 H 11.346358 4.809672 3.514611 4.755879 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626532 2.240972 0.000000 39 H 8.338416 4.694443 2.459313 0.000000 40 H 6.546096 6.338429 4.959184 4.301993 0.000000 41 H 4.126932 4.792751 4.296607 4.958212 2.482294 42 H 2.485798 7.482425 8.850180 10.701388 8.920611 43 H 3.242063 6.968850 8.560586 10.613232 9.504385 41 42 43 41 H 0.000000 42 H 6.565408 0.000000 43 H 7.117802 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052608866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000035 0.000020 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1676 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2732 1295. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000002 -0.000000152 -0.000001017 2 9 0.000000156 0.000001432 -0.000000060 3 9 0.000000114 0.000001284 0.000001040 4 8 0.000000099 0.000001003 -0.000000840 5 1 0.000000156 0.000001276 -0.000000837 6 7 0.000000449 0.000002582 0.000000034 7 7 0.000000215 0.000001951 -0.000000422 8 7 0.000000408 0.000001400 -0.000000119 9 7 -0.000000074 -0.000000731 -0.000000190 10 7 -0.000000514 -0.000003666 0.000000567 11 6 0.000000283 0.000002507 -0.000000265 12 6 0.000000195 0.000001996 0.000000414 13 6 0.000000084 0.000001054 -0.000000053 14 6 0.000000056 0.000000573 -0.000000196 15 6 0.000000275 0.000001069 0.000000186 16 6 0.000000178 0.000001058 -0.000000113 17 6 0.000000268 0.000001288 0.000000225 18 6 0.000000082 0.000001171 0.000000758 19 6 0.000000398 0.000001298 0.000001113 20 6 0.000000265 0.000000942 0.000000854 21 6 0.000000015 0.000000245 0.000000035 22 6 -0.000000053 -0.000000162 -0.000000291 23 6 -0.000000224 -0.000000841 -0.000000997 24 6 -0.000000201 -0.000001055 -0.000000393 25 6 -0.000000249 -0.000001595 -0.000000133 26 6 -0.000000406 -0.000002003 -0.000000600 27 6 -0.000000473 -0.000002620 -0.000000383 28 6 -0.000000366 -0.000002730 0.000000102 29 6 -0.000000243 -0.000002232 0.000000569 30 6 -0.000000174 -0.000001763 0.000000408 31 6 -0.000000572 -0.000003219 0.000000694 32 1 0.000000399 0.000002801 -0.000000717 33 1 0.000000377 0.000001876 0.000000807 34 1 0.000000120 0.000001014 -0.000000603 35 1 0.000000258 0.000001104 0.000001078 36 1 0.000000005 -0.000000023 0.000000451 37 1 -0.000000234 -0.000001038 -0.000001368 38 1 -0.000000372 -0.000001925 -0.000001069 39 1 -0.000000507 -0.000002848 -0.000000681 40 1 -0.000000285 -0.000002398 0.000001116 41 1 -0.000000166 -0.000001468 0.000000738 42 1 0.000000168 0.000000791 0.000000475 43 1 0.000000093 0.000000749 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000059 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 153 169 175 DE= -1.91D-11 DEPred=-5.91D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00144 0.00213 0.00316 0.00652 Eigenvalues --- 0.00907 0.01081 0.01353 0.01602 0.01699 Eigenvalues --- 0.01780 0.01825 0.01909 0.01962 0.01981 Eigenvalues --- 0.02082 0.02089 0.02151 0.02172 0.02188 Eigenvalues --- 0.02205 0.02207 0.02243 0.02270 0.02328 Eigenvalues --- 0.02480 0.02542 0.02674 0.02844 0.03097 Eigenvalues --- 0.03294 0.03462 0.03682 0.05106 0.05385 Eigenvalues --- 0.05833 0.06019 0.06419 0.06592 0.07004 Eigenvalues --- 0.07435 0.07959 0.09101 0.10095 0.11830 Eigenvalues --- 0.12854 0.13668 0.14943 0.15114 0.15265 Eigenvalues --- 0.15574 0.15808 0.15859 0.16001 0.16083 Eigenvalues --- 0.16275 0.17107 0.17740 0.18929 0.20307 Eigenvalues --- 0.21482 0.21958 0.22313 0.22685 0.23247 Eigenvalues --- 0.23949 0.24015 0.24425 0.24894 0.25023 Eigenvalues --- 0.25471 0.25748 0.26601 0.27873 0.28814 Eigenvalues --- 0.29950 0.30143 0.30803 0.31781 0.32115 Eigenvalues --- 0.32667 0.33552 0.33652 0.34316 0.34896 Eigenvalues --- 0.34962 0.34991 0.35211 0.35412 0.35448 Eigenvalues --- 0.35512 0.35609 0.35788 0.35947 0.36067 Eigenvalues --- 0.36162 0.36838 0.37539 0.39672 0.41711 Eigenvalues --- 0.42124 0.42636 0.44587 0.45408 0.45958 Eigenvalues --- 0.46435 0.47492 0.48146 0.48528 0.48964 Eigenvalues --- 0.49964 0.50929 0.52136 0.52460 0.52770 Eigenvalues --- 0.54088 0.55692 0.56407 0.59995 0.61332 Eigenvalues --- 0.63962 0.66914 1.29471 Eigenvalue 1 is 5.90D-09 Eigenvector: D85 D87 D86 D88 D76 1 0.46758 0.46739 0.45146 0.45128 -0.09698 D75 D80 D79 D78 D77 1 -0.09512 -0.09362 -0.09175 -0.08854 -0.08667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.86991825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01164 1.01164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 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-0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.659134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647057 5.300897 7.296923 2 9 0 -1.111865 7.920762 3.842933 3 9 0 3.888470 9.620339 3.883608 4 8 0 3.115354 5.624541 4.903768 5 1 0 3.257289 5.387640 3.965632 6 7 0 5.255999 7.457480 0.950104 7 7 0 4.349343 6.053460 2.457859 8 7 0 4.951161 7.088738 3.081990 9 7 0 2.054271 7.542684 8.479324 10 7 0 -0.391028 9.413531 15.446487 11 6 0 4.555401 6.320532 1.180821 12 6 0 5.483238 7.915016 2.169677 13 6 0 4.939553 7.173791 4.534396 14 6 0 3.539861 6.927058 5.063274 15 6 0 2.419469 8.005356 4.927433 16 6 0 1.063619 7.509071 4.595389 17 6 0 0.117094 8.359734 4.155118 18 6 0 0.345441 9.791081 4.256656 19 6 0 1.633033 10.179824 4.202756 20 6 0 2.658635 9.344409 4.365306 21 6 0 3.075558 7.577852 6.296613 22 6 0 2.296326 6.917806 7.364844 23 6 0 1.009244 5.522516 8.872364 24 6 0 1.323834 6.764995 9.351222 25 6 0 0.953316 7.318352 10.667585 26 6 0 0.295614 6.536153 11.626531 27 6 0 -0.053361 7.070139 12.856592 28 6 0 0.257720 8.404758 13.144171 29 6 0 0.917766 9.195867 12.197741 30 6 0 1.261073 8.651154 10.969412 31 6 0 -0.101669 8.963490 14.419466 32 1 0 4.187284 5.673313 0.398031 33 1 0 6.011022 8.818839 2.437538 34 1 0 0.834616 6.458260 4.722783 35 1 0 -0.486081 10.426980 4.555363 36 1 0 3.702737 8.371925 6.689559 37 1 0 0.445361 4.733741 9.348314 38 1 0 0.056088 5.499172 11.418223 39 1 0 -0.561861 6.461346 13.595510 40 1 0 1.156391 10.228302 12.427268 41 1 0 1.771727 9.254423 10.228471 42 1 0 5.326007 8.148768 4.820232 43 1 0 5.584895 6.391907 4.943714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138617 0.000000 3 F 5.944092 5.281436 0.000000 4 O 2.826276 4.926193 4.195811 0.000000 5 H 3.701064 5.051858 4.280287 0.977940 0.000000 6 N 7.612978 7.009478 3.892755 4.855254 4.168032 7 N 5.593322 5.935490 3.868823 2.772936 1.977190 8 N 5.646162 6.166975 2.860228 2.972025 2.558077 9 N 2.567003 5.627031 5.366706 4.194016 5.144403 10 N 9.353232 11.721367 12.331141 11.738828 12.701498 11 C 6.848710 6.462622 4.317242 4.051972 3.211005 12 C 6.916543 6.804058 2.896372 4.281168 3.816796 13 C 4.688264 6.136428 2.741149 2.421634 2.518698 14 C 3.349074 4.910727 2.960895 1.379202 1.911667 15 C 3.677663 3.695080 2.419856 2.480544 2.911948 16 C 3.537615 2.338463 3.597758 2.802886 3.115967 17 C 4.644159 1.341826 3.985740 4.126902 4.327825 18 C 5.576664 2.406866 3.566703 5.044922 5.287140 19 C 5.777370 3.573137 2.345607 4.841415 5.065517 20 C 5.095848 4.064027 1.349320 3.786285 4.021710 21 C 2.868059 4.865454 3.264226 2.399380 3.203674 22 C 1.743720 5.002553 4.685894 2.898316 3.849610 23 C 1.714040 5.962035 7.068930 4.493981 5.398881 24 C 2.543266 6.132672 6.680205 4.928491 5.885570 25 C 3.989080 7.155679 7.741874 6.384747 7.345210 26 C 4.700826 8.030102 9.075994 7.346940 8.293370 27 C 6.077134 9.115374 10.126993 8.682046 9.635371 28 C 6.764208 9.413981 10.020878 9.154230 10.116620 29 C 6.302434 8.691842 8.839121 8.413430 9.367155 30 C 4.986018 7.546589 7.619130 7.027857 7.980497 31 C 8.197758 10.675711 11.285253 10.585194 11.547811 32 H 7.361126 6.708156 5.274235 4.631747 3.697875 33 H 7.418472 7.315544 2.690492 4.966963 4.657386 34 H 2.936963 2.588790 4.475375 2.435079 2.754787 35 H 6.192186 2.679607 4.498735 6.012915 6.305200 36 H 3.745120 5.611347 3.076751 3.328992 4.064992 37 H 2.444165 6.549142 8.099188 5.260834 6.108010 38 H 4.422172 8.038235 9.404338 7.198121 8.111796 39 H 6.774818 9.876495 11.140274 9.474626 10.415052 40 H 7.130253 9.173904 8.990439 9.035220 9.972214 41 H 4.923401 7.132240 6.698640 6.582844 7.508799 42 H 5.270583 6.515619 2.260375 3.356439 3.554400 43 H 4.715344 6.956702 3.797954 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613863 6.142414 0.000000 10 N 15.679929 14.229043 13.668374 7.617147 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412431 12 C 1.322247 2.198672 1.340954 7.190834 14.595418 13 C 3.609400 2.432180 1.454941 4.901366 12.349302 14 C 4.488279 2.864721 2.437908 3.775628 11.377414 15 C 4.915813 3.692304 3.264247 3.600467 10.978723 16 C 5.555791 4.181366 4.192855 4.008425 11.112574 17 C 6.123278 5.109944 5.112263 4.808220 11.351814 18 C 6.363377 5.765130 5.467646 5.079992 11.220395 19 C 5.578242 5.239264 4.671285 5.041923 11.450133 20 C 4.687260 4.162595 3.462749 4.531735 11.493381 21 C 5.775290 4.322307 3.753787 2.410081 9.955257 22 C 7.085182 5.388922 5.041845 1.300434 8.874879 23 C 9.194630 7.251485 7.177756 2.308168 7.766586 24 C 9.301626 7.561643 7.250212 1.377877 6.863509 25 C 10.628353 8.973993 8.577688 2.459860 5.388408 26 C 11.808487 10.036447 9.746213 3.743113 4.831443 27 C 13.042385 11.338038 10.981277 4.881177 3.508997 28 C 13.212699 11.681920 11.180688 5.072629 2.595989 29 C 12.179967 10.794247 10.188483 4.225078 3.509226 30 C 10.852227 9.419765 8.846995 2.838733 4.832687 31 C 14.573825 13.090448 12.553252 6.477041 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168062 33 H 2.153095 3.226284 2.128820 7.334004 14.511122 34 H 5.897472 4.200840 4.476119 4.095746 11.190785 35 H 7.401844 6.848980 6.548151 5.492725 10.938588 36 H 6.015828 4.868333 4.027367 2.570669 9.722533 37 H 10.054398 8.028768 8.069390 3.351700 7.732251 38 H 11.851395 9.951251 9.797001 4.099488 5.634628 39 H 13.955145 12.179227 11.887857 5.847119 3.488652 40 H 12.498381 11.270021 10.563681 4.858497 3.489132 41 H 10.072599 8.790489 8.116107 2.463615 5.650709 42 H 3.932006 3.305298 2.070184 4.945760 12.132659 43 H 4.146389 2.796535 2.086435 5.127390 12.455927 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622938 1.516485 0.000000 15 C 4.630112 4.123113 2.682685 1.560916 0.000000 16 C 5.026374 5.057855 3.890886 2.586393 1.481513 17 C 5.718685 5.738924 4.980605 3.820032 2.454177 18 C 6.263325 5.854234 5.294640 4.365499 2.817862 19 C 5.706703 4.907834 4.480993 3.867425 2.423211 20 C 4.783566 3.852575 3.153215 2.665954 1.471819 21 C 5.471939 4.789802 2.596758 1.469774 1.577297 22 C 6.610771 6.175807 3.881187 2.616044 2.671872 23 C 8.507167 8.406348 6.082104 4.783923 4.869878 24 C 8.797501 8.378411 6.036750 4.829445 4.723221 25 C 10.196536 9.648349 7.316214 6.184790 5.964137 26 C 11.282958 10.874043 8.501243 7.331732 7.179641 27 C 12.574825 12.065567 9.705610 8.582979 8.358294 28 C 12.881607 12.164925 9.877401 8.846295 8.505731 29 C 11.952928 11.092618 8.887655 7.932433 7.518631 30 C 10.587772 9.787947 7.557992 6.561086 6.185826 31 C 14.280590 13.503622 11.239730 10.244321 9.867768 32 H 1.080353 3.137429 4.463952 4.873965 5.392502 33 H 3.152731 1.080371 2.872463 4.071850 4.445287 34 H 5.138940 5.500016 4.171089 2.766597 2.224218 35 H 7.325775 6.901755 6.326230 5.358698 3.800647 36 H 5.939819 4.879373 2.758617 2.181507 2.210484 37 H 9.279993 9.329177 7.023205 5.722599 5.843351 38 H 11.212620 10.992082 8.604629 7.386535 7.348257 39 H 13.428727 13.007922 10.624355 9.478400 9.295583 40 H 12.381700 11.370623 9.270371 8.414722 7.923659 41 H 9.910425 8.972931 6.840076 5.934828 5.484592 42 H 4.145069 2.665483 1.087028 2.177605 2.912047 43 H 3.901835 3.166303 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734950 4.063662 3.638046 2.650377 22 C 3.088533 4.138906 4.660739 4.591244 3.875165 23 C 4.716129 5.576571 6.321870 6.624566 6.135221 24 C 4.820716 5.567666 6.005752 6.185739 5.770133 25 C 6.076191 6.648005 6.898109 7.102398 6.836062 26 C 7.139563 7.692810 8.056805 8.377200 8.136066 27 C 8.347921 8.798168 9.028924 9.348955 9.199412 28 C 8.633273 8.990265 8.995416 9.219070 9.149635 29 C 7.788601 8.125514 7.983901 8.087001 8.024945 30 C 6.478542 6.915794 6.870146 6.947145 6.785868 31 C 9.999285 10.284416 10.206249 10.434070 10.433145 32 H 5.544827 6.156217 6.826768 6.427190 5.617205 33 H 5.554152 6.156236 6.029365 4.912744 3.902692 34 H 1.082994 2.110138 3.400627 3.841607 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331263 36 H 3.477788 4.390942 4.382289 3.706260 2.727275 37 H 5.538501 6.342307 7.177162 7.585984 7.140533 38 H 7.183723 7.806358 8.354176 8.744040 8.444095 39 H 9.205547 9.653282 9.956130 10.337721 10.192170 40 H 8.291028 8.544012 8.222390 8.238455 8.248226 41 H 5.939636 6.357979 6.163186 6.097938 5.930549 42 H 4.315983 5.255440 5.274547 4.259638 2.958275 43 H 4.670259 5.864390 6.283177 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865865 3.587786 2.539877 1.475228 0.000000 26 C 6.100923 4.723398 3.020293 2.507317 1.401423 27 C 7.285687 5.975243 4.404355 3.778545 2.422140 28 C 7.450707 6.306153 5.207729 4.267538 2.792420 29 C 6.488247 5.517870 4.955806 3.765196 2.422335 30 C 5.126342 4.131483 3.774838 2.485975 1.400777 31 C 8.831506 7.726765 6.621539 5.705483 4.230376 32 H 6.297339 7.325365 9.051906 9.463126 10.891669 33 H 5.004943 6.456875 8.791502 8.601571 9.775762 34 H 2.958420 3.054221 4.257362 4.664319 6.007872 35 H 4.882085 5.286707 6.702706 6.299698 7.006761 36 H 1.085501 2.132712 4.487613 3.914824 4.949143 37 H 4.931509 3.482867 1.080120 2.213079 2.945965 38 H 6.298333 4.843663 2.718538 2.735321 2.162843 39 H 8.231118 6.870138 5.065361 4.654249 3.406313 40 H 6.949318 6.155239 5.899442 4.635147 3.406689 41 H 4.468822 3.733007 4.043208 2.677204 2.147321 42 H 2.751394 4.143583 6.476991 6.201781 7.348575 43 H 3.087649 4.117418 6.093169 6.141821 7.421086 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428145 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455464 3.722565 32 H 11.915067 13.234423 13.614931 12.740930 11.365929 33 H 11.059572 12.181600 12.161576 11.015669 9.766422 34 H 6.925196 8.204984 8.662646 7.960930 6.634080 35 H 8.108700 8.964711 8.854956 7.867171 6.880852 36 H 6.273136 7.337248 7.316504 6.226959 4.935264 37 H 2.908847 4.244467 5.283948 5.315352 4.317345 38 H 1.084479 2.132797 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408908 3.874886 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615747 9.730577 9.748899 8.657751 7.388403 43 H 8.523928 9.739793 9.983880 9.070017 7.752978 31 32 33 34 35 31 C 0.000000 32 H 15.027343 0.000000 33 H 13.451858 4.168926 0.000000 34 H 10.058751 5.528110 6.131056 0.000000 35 H 9.979484 7.856278 7.020230 4.186049 0.000000 36 H 8.635676 6.862989 4.858765 3.969438 5.130715 37 H 6.626206 9.746402 9.768492 4.951871 7.500196 38 H 4.586267 11.770376 11.275377 6.808441 8.466173 39 H 2.674211 14.048090 13.162860 8.981951 9.871994 40 H 2.674194 13.215021 11.195924 8.583463 8.043884 41 H 4.599857 10.737636 8.880315 6.245743 6.217455 42 H 11.057519 5.194269 2.568164 4.799990 6.248261 43 H 11.346362 4.809670 3.514612 4.755877 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626539 2.240969 0.000000 39 H 8.338421 4.694443 2.459313 0.000000 40 H 6.546091 6.338432 4.959184 4.301992 0.000000 41 H 4.126924 4.792753 4.296607 4.958211 2.482294 42 H 2.485797 7.482422 8.850191 10.701397 8.920603 43 H 3.242062 6.968847 8.560604 10.613247 9.504375 41 42 43 41 H 0.000000 42 H 6.565396 0.000000 43 H 7.117788 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277833 0.0637784 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4052388897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. 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 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2219 164. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000079 -0.000000101 -0.000001096 2 9 0.000000142 0.000001451 -0.000000097 3 9 0.000000348 0.000001299 0.000001033 4 8 -0.000000010 0.000000779 -0.000000676 5 1 0.000000111 0.000001302 -0.000000970 6 7 0.000000292 0.000002419 0.000000218 7 7 0.000000146 0.000001879 -0.000000455 8 7 0.000000356 0.000001518 -0.000000059 9 7 0.000000025 -0.000000629 0.000000144 10 7 -0.000000506 -0.000003651 0.000000647 11 6 0.000000425 0.000002611 -0.000000633 12 6 0.000000284 0.000002153 0.000000345 13 6 0.000000235 0.000000938 0.000000105 14 6 0.000000305 0.000001119 -0.000000105 15 6 -0.000000083 0.000000717 0.000000119 16 6 0.000000353 0.000000963 -0.000000020 17 6 0.000000288 0.000001519 0.000000125 18 6 0.000000223 0.000001200 0.000001032 19 6 0.000000115 0.000001068 0.000001180 20 6 0.000000207 0.000001052 0.000000718 21 6 -0.000000030 0.000000140 0.000000074 22 6 -0.000000109 -0.000000236 -0.000000466 23 6 -0.000000258 -0.000000948 -0.000000889 24 6 -0.000000198 -0.000000987 -0.000000542 25 6 -0.000000284 -0.000001671 -0.000000218 26 6 -0.000000412 -0.000002111 -0.000000449 27 6 -0.000000437 -0.000002971 -0.000000544 28 6 -0.000000402 -0.000002555 0.000000284 29 6 -0.000000183 -0.000002189 0.000000368 30 6 -0.000000195 -0.000001535 0.000000415 31 6 -0.000000552 -0.000003219 0.000000597 32 1 0.000000443 0.000002758 -0.000000642 33 1 0.000000384 0.000001795 0.000000781 34 1 0.000000104 0.000001017 -0.000000538 35 1 0.000000256 0.000001113 0.000000956 36 1 0.000000042 -0.000000003 0.000000364 37 1 -0.000000226 -0.000001018 -0.000001395 38 1 -0.000000361 -0.000001876 -0.000001050 39 1 -0.000000496 -0.000002894 -0.000000665 40 1 -0.000000277 -0.000002342 0.000001091 41 1 -0.000000212 -0.000001471 0.000000774 42 1 0.000000166 0.000000779 0.000000430 43 1 0.000000059 0.000000817 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000060 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 116 117 118 120 122 123 128 129 130 146 153 169 176 DE= 1.27D-11 DEPred=-1.66D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00174 0.00241 0.00302 0.00661 Eigenvalues --- 0.00960 0.01060 0.01356 0.01613 0.01707 Eigenvalues --- 0.01804 0.01830 0.01899 0.01966 0.01988 Eigenvalues --- 0.02063 0.02087 0.02151 0.02169 0.02189 Eigenvalues --- 0.02205 0.02217 0.02240 0.02243 0.02348 Eigenvalues --- 0.02530 0.02556 0.02658 0.02826 0.02953 Eigenvalues --- 0.03177 0.03274 0.03573 0.05112 0.05370 Eigenvalues --- 0.05835 0.05931 0.06414 0.06578 0.06947 Eigenvalues --- 0.07290 0.07856 0.09063 0.10015 0.11786 Eigenvalues --- 0.12822 0.13412 0.14644 0.15061 0.15354 Eigenvalues --- 0.15513 0.15809 0.15894 0.16001 0.16081 Eigenvalues --- 0.16276 0.17057 0.18003 0.18939 0.20417 Eigenvalues --- 0.21467 0.22026 0.22360 0.22673 0.23166 Eigenvalues --- 0.23893 0.24015 0.24403 0.24858 0.25118 Eigenvalues --- 0.25435 0.25718 0.26857 0.27886 0.28738 Eigenvalues --- 0.29400 0.30095 0.30732 0.31847 0.31902 Eigenvalues --- 0.32734 0.33573 0.33604 0.34374 0.34771 Eigenvalues --- 0.34942 0.35130 0.35228 0.35331 0.35422 Eigenvalues --- 0.35485 0.35516 0.35780 0.35899 0.35956 Eigenvalues --- 0.36060 0.36486 0.37072 0.39244 0.41488 Eigenvalues --- 0.42287 0.42588 0.43161 0.45659 0.45886 Eigenvalues --- 0.46507 0.47610 0.48148 0.48860 0.49297 Eigenvalues --- 0.49908 0.51573 0.52316 0.52482 0.52859 Eigenvalues --- 0.53934 0.55597 0.56382 0.60115 0.61211 Eigenvalues --- 0.63773 0.66411 1.29249 Eigenvalue 1 is 6.04D-09 Eigenvector: D87 D88 D85 D86 D92 1 -0.49932 -0.49366 -0.47657 -0.47091 -0.06935 D90 D83 D99 D4 D76 1 -0.06373 -0.05971 0.05430 0.04837 0.04498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.49785344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78446 0.21554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 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D109 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.433499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647063 5.300895 7.296925 2 9 0 -1.111862 7.920765 3.842941 3 9 0 3.888475 9.620337 3.883615 4 8 0 3.115356 5.624540 4.903769 5 1 0 3.257284 5.387641 3.965631 6 7 0 5.255989 7.457484 0.950100 7 7 0 4.349333 6.053464 2.457855 8 7 0 4.951159 7.088736 3.081986 9 7 0 2.054279 7.542681 8.479326 10 7 0 -0.391046 9.413537 15.446479 11 6 0 4.555386 6.320539 1.180817 12 6 0 5.483236 7.915015 2.169674 13 6 0 4.939556 7.173786 4.534394 14 6 0 3.539865 6.927056 5.063275 15 6 0 2.419473 8.005354 4.927436 16 6 0 1.063622 7.509071 4.595394 17 6 0 0.117098 8.359736 4.155124 18 6 0 0.345446 9.791082 4.256662 19 6 0 1.633039 10.179825 4.202762 20 6 0 2.658639 9.344408 4.365310 21 6 0 3.075564 7.577849 6.296615 22 6 0 2.296333 6.917804 7.364846 23 6 0 1.009250 5.522514 8.872365 24 6 0 1.323840 6.764994 9.351223 25 6 0 0.953319 7.318351 10.667585 26 6 0 0.295620 6.536151 11.626533 27 6 0 -0.053359 7.070137 12.856592 28 6 0 0.257712 8.404760 13.144167 29 6 0 0.917755 9.195870 12.197736 30 6 0 1.261067 8.651156 10.969409 31 6 0 -0.101683 8.963494 14.419460 32 1 0 4.187264 5.673323 0.398027 33 1 0 6.011028 8.818833 2.437535 34 1 0 0.834617 6.458261 4.722790 35 1 0 -0.486076 10.426983 4.555365 36 1 0 3.702744 8.371922 6.689559 37 1 0 0.445365 4.733740 9.348315 38 1 0 0.056102 5.499168 11.418227 39 1 0 -0.561857 6.461343 13.595510 40 1 0 1.156374 10.228307 12.427260 41 1 0 1.771719 9.254426 10.228468 42 1 0 5.326014 8.148762 4.820229 43 1 0 5.584897 6.391900 4.943708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138618 0.000000 3 F 5.944089 5.281437 0.000000 4 O 2.826274 4.926193 4.195811 0.000000 5 H 3.701061 5.051852 4.280286 0.977940 0.000000 6 N 7.612977 7.009471 3.892755 4.855254 4.168033 7 N 5.593320 5.935480 3.868820 2.772936 1.977190 8 N 5.646161 6.166972 2.860229 2.972025 2.558078 9 N 2.567003 5.627030 5.366702 4.194015 5.144401 10 N 9.353231 11.721350 12.331135 11.738828 12.701497 11 C 6.848708 6.462610 4.317240 4.051972 3.211006 12 C 6.916542 6.804056 2.896374 4.281169 3.816798 13 C 4.688263 6.136428 2.741149 2.421634 2.518699 14 C 3.349073 4.910727 2.960894 1.379202 1.911667 15 C 3.677662 3.695079 2.419855 2.480543 2.911944 16 C 3.537614 2.338464 3.597759 2.802885 3.115961 17 C 4.644159 1.341826 3.985740 4.126902 4.327820 18 C 5.576664 2.406865 3.566703 5.044921 5.287135 19 C 5.777370 3.573137 2.345607 4.841415 5.065514 20 C 5.095846 4.064026 1.349320 3.786284 4.021706 21 C 2.868058 4.865455 3.264223 2.399379 3.203672 22 C 1.743720 5.002553 4.685891 2.898315 3.849608 23 C 1.714040 5.962033 7.068926 4.493979 5.398878 24 C 2.543265 6.132669 6.680201 4.928490 5.885568 25 C 3.989080 7.155672 7.741869 6.384746 7.345208 26 C 4.700825 8.030098 9.075990 7.346938 8.293367 27 C 6.077133 9.115366 10.126988 8.682044 9.635369 28 C 6.764208 9.413968 10.020873 9.154229 10.116618 29 C 6.302434 8.691827 8.839115 8.413430 9.367153 30 C 4.986018 7.546576 7.619124 7.027857 7.980496 31 C 8.197758 10.675696 11.285248 10.585193 11.547810 32 H 7.361123 6.708142 5.274232 4.631747 3.697875 33 H 7.418473 7.315549 2.690499 4.966965 4.657388 34 H 2.936960 2.588790 4.475376 2.435080 2.754783 35 H 6.192189 2.679605 4.498735 6.012916 6.305195 36 H 3.745120 5.611347 3.076745 3.328991 4.064991 37 H 2.444165 6.549140 8.099184 5.260833 6.108008 38 H 4.422171 8.038235 9.404334 7.198119 8.111793 39 H 6.774817 9.876489 11.140270 9.474624 10.415049 40 H 7.130253 9.173886 8.990433 9.035221 9.972213 41 H 4.923402 7.132226 6.698634 6.582845 7.508798 42 H 5.270583 6.515621 2.260375 3.356439 3.554402 43 H 4.715343 6.956702 3.797954 2.586324 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613861 6.142414 0.000000 10 N 15.679928 14.229042 13.668377 7.617147 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412428 12 C 1.322247 2.198672 1.340954 7.190834 14.595421 13 C 3.609401 2.432180 1.454941 4.901367 12.349308 14 C 4.488278 2.864719 2.437908 3.775628 11.377415 15 C 4.915810 3.692298 3.264247 3.600466 10.978719 16 C 5.555787 4.181359 4.192854 4.008423 11.112564 17 C 6.123271 5.109934 5.112261 4.808219 11.351802 18 C 6.363369 5.765120 5.467644 5.079991 11.220382 19 C 5.578236 5.239257 4.671284 5.041921 11.450122 20 C 4.687256 4.162589 3.462748 4.531732 11.493375 21 C 5.775288 4.322304 3.753787 2.410081 9.955258 22 C 7.085180 5.388919 5.041845 1.300434 8.874879 23 C 9.194628 7.251483 7.177756 2.308168 7.766586 24 C 9.301624 7.561641 7.250212 1.377877 6.863509 25 C 10.628351 8.973991 8.577689 2.459861 5.388409 26 C 11.808485 10.036445 9.746213 3.743113 4.831444 27 C 13.042383 11.338036 10.981277 4.881177 3.508999 28 C 13.212697 11.681919 11.180690 5.072630 2.595989 29 C 12.179966 10.794245 10.188486 4.225079 3.509226 30 C 10.852225 9.419763 8.846997 2.838734 4.832687 31 C 14.573824 13.090447 12.553256 6.477041 1.158032 32 H 2.151788 2.100873 3.128989 8.564551 16.168056 33 H 2.153095 3.226285 2.128820 7.334007 14.511128 34 H 5.897471 4.200835 4.476120 4.095743 11.190774 35 H 7.401835 6.848970 6.548149 5.492728 10.938577 36 H 6.015826 4.868331 4.027367 2.570670 9.722537 37 H 10.054397 8.028765 8.069390 3.351701 7.732250 38 H 11.851392 9.951248 9.797000 4.099487 5.634629 39 H 13.955143 12.179225 11.887857 5.847119 3.488654 40 H 12.498380 11.270020 10.563685 4.858498 3.489132 41 H 10.072598 8.790488 8.116110 2.463616 5.650709 42 H 3.932006 3.305298 2.070183 4.945763 12.132667 43 H 4.146390 2.796538 2.086435 5.127393 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622938 1.516485 0.000000 15 C 4.630106 4.123113 2.682687 1.560916 0.000000 16 C 5.026367 5.057855 3.890887 2.586394 1.481512 17 C 5.718674 5.738923 4.980605 3.820032 2.454176 18 C 6.263313 5.854232 5.294641 4.365500 2.817862 19 C 5.706694 4.907834 4.480994 3.867425 2.423211 20 C 4.783558 3.852575 3.153216 2.665953 1.471819 21 C 5.471937 4.789802 2.596759 1.469773 1.577298 22 C 6.610769 6.175807 3.881187 2.616044 2.671872 23 C 8.507164 8.406348 6.082105 4.783923 4.869876 24 C 8.797498 8.378411 6.036751 4.829444 4.723219 25 C 10.196533 9.648350 7.316216 6.184790 5.964134 26 C 11.282955 10.874043 8.501244 7.331731 7.179639 27 C 12.574822 12.065567 9.705613 8.582978 8.358292 28 C 12.881604 12.164927 9.877407 8.846296 8.505728 29 C 11.952925 11.092621 8.887662 7.932435 7.518627 30 C 10.587769 9.787949 7.557997 6.561087 6.185823 31 C 14.280587 13.503624 11.239736 10.244322 9.867764 32 H 1.080353 3.137429 4.463952 4.873963 5.392495 33 H 3.152730 1.080371 2.872463 4.071852 4.445292 34 H 5.138936 5.500018 4.171090 2.766599 2.224218 35 H 7.325762 6.901752 6.326232 5.358700 3.800649 36 H 5.939816 4.879373 2.758618 2.181506 2.210484 37 H 9.279991 9.329177 7.023205 5.722598 5.843349 38 H 11.212617 10.992080 8.604628 7.386534 7.348256 39 H 13.428724 13.007922 10.624357 9.478399 9.295580 40 H 12.381698 11.370626 9.270378 8.414724 7.923655 41 H 9.910423 8.972933 6.840083 5.934830 5.484588 42 H 4.145068 2.665483 1.087028 2.177605 2.912051 43 H 3.901837 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758863 2.369192 1.346076 0.000000 20 C 2.442433 2.733713 2.358428 1.332741 0.000000 21 C 2.635677 3.734950 4.063663 3.638046 2.650376 22 C 3.088532 4.138906 4.660740 4.591243 3.875163 23 C 4.716126 5.576569 6.321869 6.624564 6.135218 24 C 4.820713 5.567663 6.005749 6.185736 5.770130 25 C 6.076186 6.647999 6.898104 7.102393 6.836058 26 C 7.139559 7.692807 8.056802 8.377197 8.136063 27 C 8.347915 8.798162 9.028919 9.348950 9.199408 28 C 8.633265 8.990255 8.995406 9.219062 9.149629 29 C 7.788592 8.125502 7.983888 8.086990 8.024939 30 C 6.478534 6.915784 6.870135 6.947136 6.785862 31 C 9.999277 10.284404 10.206237 10.434061 10.433139 32 H 5.544818 6.156204 6.826754 6.427180 5.617196 33 H 5.554156 6.156240 6.029370 4.912750 3.902698 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477787 4.390942 4.382289 3.706259 2.727273 37 H 5.538498 6.342305 7.177160 7.585982 7.140530 38 H 7.183721 7.806358 8.354176 8.744039 8.444093 39 H 9.205542 9.653277 9.956126 10.337717 10.192166 40 H 8.291018 8.543997 8.222374 8.238442 8.248219 41 H 5.939628 6.357967 6.163174 6.097928 5.930543 42 H 4.315986 5.255443 5.274550 4.259642 2.958278 43 H 4.670259 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587786 2.539876 1.475228 0.000000 26 C 6.100922 4.723398 3.020292 2.507317 1.401423 27 C 7.285687 5.975243 4.404354 3.778544 2.422140 28 C 7.450708 6.306153 5.207729 4.267538 2.792420 29 C 6.488249 5.517870 4.955805 3.765196 2.422335 30 C 5.126343 4.131484 3.774838 2.485975 1.400777 31 C 8.831507 7.726765 6.621538 5.705483 4.230377 32 H 6.297336 7.325362 9.051902 9.463122 10.891664 33 H 5.004946 6.456877 8.791504 8.601573 9.775765 34 H 2.958420 3.054219 4.257358 4.664314 6.007865 35 H 4.882089 5.286711 6.702709 6.299700 7.006760 36 H 1.085501 2.132713 4.487614 3.914825 4.949145 37 H 4.931509 3.482867 1.080120 2.213079 2.945964 38 H 6.298331 4.843662 2.718537 2.735321 2.162843 39 H 8.231118 6.870137 5.065360 4.654248 3.406313 40 H 6.949319 6.155240 5.899442 4.635147 3.406689 41 H 4.468824 3.733009 4.043209 2.677205 2.147321 42 H 2.751396 4.143585 6.476993 6.201783 7.348579 43 H 3.087650 4.117419 6.093171 6.141824 7.421091 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915062 13.234418 13.614926 12.740925 11.365924 33 H 11.059575 12.181603 12.161581 11.015675 9.766427 34 H 6.925190 8.204976 8.662637 7.960920 6.634071 35 H 8.108701 8.964709 8.854949 7.867161 6.880845 36 H 6.273138 7.337250 7.316508 6.226963 4.935268 37 H 2.908846 4.244465 5.283947 5.315351 4.317345 38 H 1.084479 2.132796 3.385555 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615750 9.730581 9.748905 8.657759 7.388410 43 H 8.523931 9.739798 9.983889 9.070027 7.752987 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451865 4.168926 0.000000 34 H 10.058740 5.528105 6.131062 0.000000 35 H 9.979475 7.856261 7.020235 4.186050 0.000000 36 H 8.635681 6.862986 4.858766 3.969438 5.130718 37 H 6.626205 9.746398 9.768493 4.951865 7.500197 38 H 4.586268 11.770371 11.275378 6.808437 8.466179 39 H 2.674212 14.048085 13.162864 8.981944 9.871994 40 H 2.674195 13.215016 11.195932 8.583452 8.043870 41 H 4.599858 10.737631 8.880321 6.245734 6.217445 42 H 11.057527 5.194269 2.568165 4.799993 6.248266 43 H 11.346372 4.809672 3.514611 4.755877 7.299960 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626539 2.240969 0.000000 39 H 8.338423 4.694441 2.459313 0.000000 40 H 6.546097 6.338431 4.959184 4.301993 0.000000 41 H 4.126929 4.792753 4.296607 4.958212 2.482294 42 H 2.485799 7.482424 8.850192 10.701400 8.920612 43 H 3.242065 6.968848 8.560604 10.613251 9.504388 41 42 43 41 H 0.000000 42 H 6.565405 0.000000 43 H 7.117800 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637784 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056554575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000000225 -0.000001011 2 9 0.000000235 0.000001437 -0.000000078 3 9 0.000000393 0.000001281 0.000000940 4 8 0.000000115 0.000000830 -0.000000846 5 1 0.000000156 0.000001260 -0.000000865 6 7 0.000000480 0.000002544 0.000000283 7 7 0.000000277 0.000001779 -0.000000597 8 7 0.000000225 0.000001805 0.000000009 9 7 -0.000000180 -0.000000695 -0.000000048 10 7 -0.000000503 -0.000003724 0.000000656 11 6 0.000000394 0.000002373 -0.000000371 12 6 0.000000281 0.000001979 0.000000213 13 6 0.000000148 0.000000937 -0.000000041 14 6 -0.000000045 0.000000712 -0.000000271 15 6 0.000000282 0.000000834 0.000000293 16 6 0.000000085 0.000001124 -0.000000137 17 6 0.000000229 0.000001121 0.000000198 18 6 0.000000352 0.000001389 0.000000794 19 6 0.000000264 0.000001024 0.000001048 20 6 -0.000000000 0.000001273 0.000000915 21 6 0.000000005 0.000000326 -0.000000016 22 6 -0.000000032 -0.000000164 -0.000000227 23 6 -0.000000203 -0.000000742 -0.000000997 24 6 -0.000000188 -0.000001109 -0.000000352 25 6 -0.000000278 -0.000001629 -0.000000187 26 6 -0.000000347 -0.000001988 -0.000000714 27 6 -0.000000469 -0.000002576 -0.000000368 28 6 -0.000000384 -0.000002777 0.000000210 29 6 -0.000000218 -0.000002224 0.000000548 30 6 -0.000000246 -0.000001843 0.000000422 31 6 -0.000000484 -0.000003156 0.000000515 32 1 0.000000379 0.000002815 -0.000000700 33 1 0.000000282 0.000001868 0.000000831 34 1 0.000000124 0.000001000 -0.000000614 35 1 0.000000237 0.000001085 0.000001139 36 1 0.000000061 0.000000065 0.000000504 37 1 -0.000000255 -0.000001032 -0.000001373 38 1 -0.000000368 -0.000001903 -0.000001062 39 1 -0.000000487 -0.000002848 -0.000000664 40 1 -0.000000295 -0.000002416 0.000001122 41 1 -0.000000174 -0.000001443 0.000000708 42 1 0.000000154 0.000000877 0.000000476 43 1 0.000000101 0.000000754 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000062 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 153 169 177 DE= 4.41D-11 DEPred=-4.43D-12 R=-9.95D+00 Trust test=-9.95D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00013 0.00166 0.00433 0.00704 Eigenvalues --- 0.00840 0.00995 0.01358 0.01540 0.01637 Eigenvalues --- 0.01795 0.01824 0.01872 0.01959 0.01978 Eigenvalues --- 0.02058 0.02087 0.02150 0.02157 0.02188 Eigenvalues --- 0.02201 0.02207 0.02233 0.02271 0.02337 Eigenvalues --- 0.02513 0.02558 0.02696 0.02793 0.02929 Eigenvalues --- 0.03262 0.03316 0.03709 0.05082 0.05395 Eigenvalues --- 0.05740 0.05877 0.06413 0.06601 0.06973 Eigenvalues --- 0.07323 0.07918 0.09075 0.10013 0.11480 Eigenvalues --- 0.12548 0.13381 0.14741 0.15041 0.15277 Eigenvalues --- 0.15454 0.15803 0.15859 0.16001 0.16082 Eigenvalues --- 0.16247 0.16892 0.17542 0.18813 0.20233 Eigenvalues --- 0.21371 0.21932 0.22335 0.22667 0.23122 Eigenvalues --- 0.23850 0.23932 0.24441 0.24832 0.25010 Eigenvalues --- 0.25400 0.25732 0.26677 0.27790 0.28761 Eigenvalues --- 0.29763 0.30241 0.30524 0.31687 0.31815 Eigenvalues --- 0.32634 0.33548 0.33741 0.34288 0.34695 Eigenvalues --- 0.34928 0.35078 0.35219 0.35330 0.35427 Eigenvalues --- 0.35493 0.35589 0.35761 0.35898 0.35947 Eigenvalues --- 0.36097 0.36752 0.37298 0.39499 0.41651 Eigenvalues --- 0.42026 0.42612 0.43407 0.45326 0.45868 Eigenvalues --- 0.46058 0.47346 0.48147 0.48299 0.48899 Eigenvalues --- 0.49920 0.51302 0.52120 0.52441 0.52684 Eigenvalues --- 0.53664 0.55562 0.56374 0.59613 0.61074 Eigenvalues --- 0.63709 0.66146 1.29199 Eigenvalue 1 is 3.07D-09 Eigenvector: D87 D85 D88 D86 D76 1 0.48667 0.47769 0.47378 0.46480 -0.08938 D75 D78 D77 D80 D79 1 -0.08463 -0.08235 -0.07760 -0.07706 -0.07230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.00699258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43717 0.56283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06607 R21 2.94970 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 0.00001 0.00001 2.98067 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.694805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647022 5.300914 7.296913 2 9 0 -1.111888 7.920741 3.842921 3 9 0 3.888438 9.620329 3.883572 4 8 0 3.115362 5.624542 4.903778 5 1 0 3.257285 5.387644 3.965640 6 7 0 5.256065 7.457467 0.950118 7 7 0 4.349348 6.053477 2.457863 8 7 0 4.951170 7.088747 3.082001 9 7 0 2.054256 7.542692 8.479322 10 7 0 -0.390969 9.413511 15.446515 11 6 0 4.555440 6.320534 1.180827 12 6 0 5.483288 7.915006 2.169695 13 6 0 4.939547 7.173810 4.534409 14 6 0 3.539854 6.927068 5.063276 15 6 0 2.419448 8.005344 4.927409 16 6 0 1.063602 7.509053 4.595366 17 6 0 0.117071 8.359716 4.155104 18 6 0 0.345413 9.791063 4.256646 19 6 0 1.633003 10.179814 4.202739 20 6 0 2.658608 9.344398 4.365279 21 6 0 3.075529 7.577866 6.296605 22 6 0 2.296302 6.917818 7.364837 23 6 0 1.009224 5.522525 8.872360 24 6 0 1.323822 6.765002 9.351220 25 6 0 0.953314 7.318355 10.667587 26 6 0 0.295591 6.536162 11.626525 27 6 0 -0.053369 7.070143 12.856591 28 6 0 0.257746 8.404752 13.144184 29 6 0 0.917810 9.195855 12.197763 30 6 0 1.261102 8.651147 10.969427 31 6 0 -0.101623 8.963479 14.419485 32 1 0 4.187327 5.673316 0.398034 33 1 0 6.011086 8.818819 2.437560 34 1 0 0.834600 6.458241 4.722760 35 1 0 -0.486112 10.426961 4.555343 36 1 0 3.702687 8.371959 6.689544 37 1 0 0.445341 4.733749 9.348308 38 1 0 0.056031 5.499192 11.418202 39 1 0 -0.561889 6.461356 13.595500 40 1 0 1.156463 10.228282 12.427298 41 1 0 1.771771 9.254411 10.228493 42 1 0 5.325985 8.148797 4.820236 43 1 0 5.584896 6.391942 4.943743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138593 0.000000 3 F 5.944088 5.281431 0.000000 4 O 2.826278 4.926214 4.195805 0.000000 5 H 3.701060 5.051862 4.280269 0.977940 0.000000 6 N 7.612996 7.009547 3.892752 4.855270 4.168052 7 N 5.593328 5.935500 3.868787 2.772943 1.977202 8 N 5.646169 6.167000 2.860213 2.972030 2.558088 9 N 2.567003 5.627042 5.366723 4.194015 5.144399 10 N 9.353228 11.721411 12.331170 11.738821 12.701490 11 C 6.848725 6.462663 4.317217 4.051987 3.211024 12 C 6.916558 6.804121 2.896385 4.281181 3.816813 13 C 4.688272 6.136442 2.741144 2.421636 2.518708 14 C 3.349078 4.910739 2.960890 1.379205 1.911668 15 C 3.677653 3.695078 2.419856 2.480539 2.911928 16 C 3.537600 2.338464 3.597755 2.802894 3.115955 17 C 4.644134 1.341826 3.985735 4.126916 4.327823 18 C 5.576634 2.406865 3.566702 5.044927 5.287133 19 C 5.777350 3.573137 2.345608 4.841419 5.065510 20 C 5.095836 4.064024 1.349319 3.786282 4.021695 21 C 2.868058 4.865448 3.264231 2.399380 3.203670 22 C 1.743719 5.002550 4.685901 2.898315 3.849605 23 C 1.714040 5.962031 7.068937 4.493981 5.398877 24 C 2.543264 6.132680 6.680219 4.928489 5.885564 25 C 3.989078 7.155697 7.741893 6.384743 7.345204 26 C 4.700824 8.030102 9.076010 7.346937 8.293364 27 C 6.077131 9.115384 10.127012 8.682042 9.635364 28 C 6.764206 9.414014 10.020903 9.154224 10.116613 29 C 6.302431 8.691891 8.839150 8.413424 9.367147 30 C 4.986016 7.546632 7.619157 7.027852 7.980490 31 C 8.197755 10.675750 11.285279 10.585186 11.547802 32 H 7.361139 6.708192 5.274203 4.631762 3.697891 33 H 7.418491 7.315623 2.690539 4.966976 4.657403 34 H 2.936954 2.588790 4.475373 2.435096 2.754780 35 H 6.192158 2.679604 4.498736 6.012923 6.305195 36 H 3.745127 5.611327 3.076753 3.328995 4.064993 37 H 2.444164 6.549135 8.099193 5.260833 6.108005 38 H 4.422171 8.038210 9.404348 7.198120 8.111791 39 H 6.774815 9.876492 11.140290 9.474621 10.415044 40 H 7.130249 9.173968 8.990471 9.035212 9.972206 41 H 4.923400 7.132299 6.698672 6.582839 7.508793 42 H 5.270591 6.515624 2.260373 3.356441 3.554408 43 H 4.715358 6.956719 3.797948 2.586329 2.717180 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182161 6.613863 6.142414 0.000000 10 N 15.679943 14.229038 13.668364 7.617142 0.000000 11 C 1.355255 1.320839 2.088353 7.811378 15.412441 12 C 1.322248 2.198670 1.340953 7.190847 14.595422 13 C 3.609402 2.432185 1.454943 4.901359 12.349280 14 C 4.488292 2.864720 2.437910 3.775628 11.377408 15 C 4.915832 3.692284 3.264246 3.600486 10.978750 16 C 5.555829 4.181358 4.192866 4.008447 11.112613 17 C 6.123336 5.109945 5.112282 4.808230 11.351852 18 C 6.363434 5.765125 5.467660 5.079991 11.220427 19 C 5.578287 5.239254 4.671293 5.041927 11.450160 20 C 4.687282 4.162572 3.462746 4.531747 11.493410 21 C 5.775305 4.322305 3.753791 2.410081 9.955252 22 C 7.085198 5.388922 5.041847 1.300435 8.874876 23 C 9.194649 7.251490 7.177761 2.308170 7.766583 24 C 9.301642 7.561643 7.250212 1.377876 6.863507 25 C 10.628368 8.973992 8.577686 2.459859 5.388406 26 C 11.808504 10.036449 9.746213 3.743113 4.831441 27 C 13.042400 11.338037 10.981274 4.881175 3.508996 28 C 13.212713 11.681916 11.180681 5.072626 2.595987 29 C 12.179981 10.794241 10.188474 4.225074 3.509226 30 C 10.852241 9.419760 8.846987 2.838729 4.832686 31 C 14.573837 13.090442 12.553242 6.477035 1.158032 32 H 2.151788 2.100873 3.128991 8.564565 16.168074 33 H 2.153095 3.226283 2.128820 7.334023 14.511129 34 H 5.897510 4.200839 4.476134 4.095773 11.190824 35 H 7.401900 6.848975 6.548164 5.492731 10.938636 36 H 6.015836 4.868332 4.027370 2.570664 9.722520 37 H 10.054417 8.028773 8.069394 3.351702 7.732251 38 H 11.851412 9.951256 9.797006 4.099489 5.634625 39 H 13.955160 12.179227 11.887855 5.847117 3.488651 40 H 12.498392 11.270011 10.563667 4.858491 3.489135 41 H 10.072614 8.790482 8.116097 2.463611 5.650708 42 H 3.932002 3.305298 2.070182 4.945754 12.132636 43 H 4.146385 2.796558 2.086439 5.127374 12.455884 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481685 2.537104 0.000000 14 C 4.058659 3.622950 1.516484 0.000000 15 C 4.630111 4.123138 2.682685 1.560914 0.000000 16 C 5.026390 5.057896 3.890894 2.586402 1.481512 17 C 5.718716 5.738981 4.980614 3.820039 2.454174 18 C 6.263350 5.854290 5.294642 4.365498 2.817860 19 C 5.706718 4.907883 4.480992 3.867423 2.423212 20 C 4.783562 3.852606 3.153211 2.665949 1.471820 21 C 5.471947 4.789818 2.596760 1.469774 1.577301 22 C 6.610782 6.175821 3.881186 2.616045 2.671878 23 C 8.507182 8.406363 6.082105 4.783926 4.869883 24 C 8.797513 8.378423 6.036743 4.829444 4.723235 25 C 10.196548 9.648359 7.316203 6.184788 5.964155 26 C 11.282971 10.874054 8.501238 7.331732 7.179653 27 C 12.574837 12.065576 9.705600 8.582976 8.358310 28 C 12.881617 12.164932 9.877384 8.846291 8.505756 29 C 11.952937 11.092624 8.887633 7.932427 7.518662 30 C 10.587781 9.787954 7.557972 6.561080 6.185855 31 C 14.280598 13.503625 11.239709 10.244314 9.867793 32 H 1.080353 3.137431 4.463957 4.873972 5.392494 33 H 3.152731 1.080370 2.872459 4.071866 4.445329 34 H 5.138960 5.500055 4.171104 2.766613 2.224219 35 H 7.325800 6.901810 6.326232 5.358699 3.800650 36 H 5.939823 4.879383 2.758621 2.181507 2.210482 37 H 9.280008 9.329190 7.023206 5.722601 5.843354 38 H 11.212633 10.992096 8.604632 7.386538 7.348261 39 H 13.428738 13.007932 10.624348 9.478398 9.295594 40 H 12.381707 11.370624 9.270341 8.414713 7.923694 41 H 9.910435 8.972937 6.840051 5.934822 5.484628 42 H 4.145068 2.665478 1.087028 2.177603 2.912048 43 H 3.901848 3.166290 1.093320 2.117272 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758866 2.369192 1.346077 0.000000 20 C 2.442433 2.733712 2.358427 1.332742 0.000000 21 C 2.635678 3.734941 4.063644 3.638033 2.650373 22 C 3.088540 4.138901 4.660725 4.591236 3.875165 23 C 4.716135 5.576567 6.321857 6.624560 6.135223 24 C 4.820734 5.567673 6.005748 6.185740 5.770142 25 C 6.076216 6.648020 6.898116 7.102407 6.836078 26 C 7.139576 7.692811 8.056797 8.377199 8.136076 27 C 8.347940 8.798177 9.028925 9.348960 9.199426 28 C 8.633306 8.990294 8.995437 9.219090 9.149658 29 C 7.788645 8.125556 7.983937 8.087031 8.024976 30 C 6.478583 6.915832 6.870176 6.947172 6.785896 31 C 9.999321 10.284448 10.206275 10.434093 10.433170 32 H 5.544834 6.156241 6.826787 6.427198 5.617194 33 H 5.554207 6.156309 6.029443 4.912817 3.902748 34 H 1.082994 2.110139 3.400627 3.841610 3.432885 35 H 3.304149 2.190324 1.088587 2.162420 3.331265 36 H 3.477781 4.390920 4.382253 3.706228 2.727260 37 H 5.538503 6.342300 7.177147 7.585977 7.140533 38 H 7.183720 7.806338 8.354148 8.744025 8.444095 39 H 9.205558 9.653281 9.956121 10.337719 10.192179 40 H 8.291079 8.544066 8.222441 8.238496 8.248263 41 H 5.939689 6.358031 6.163234 6.097978 5.930586 42 H 4.315988 5.255442 5.274540 4.259630 2.958268 43 H 4.670268 5.864400 6.283176 5.523994 4.196997 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424054 0.000000 24 C 3.613848 2.216932 1.368221 0.000000 25 C 4.865864 3.587785 2.539876 1.475228 0.000000 26 C 6.100922 4.723398 3.020291 2.507317 1.401423 27 C 7.285685 5.975242 4.404353 3.778544 2.422139 28 C 7.450704 6.306151 5.207728 4.267537 2.792420 29 C 6.488243 5.517867 4.955805 3.765195 2.422334 30 C 5.126338 4.131481 3.774838 2.485974 1.400777 31 C 8.831501 7.726761 6.621536 5.705480 4.230374 32 H 6.297344 7.325374 9.051921 9.463138 10.891681 33 H 5.004966 6.456894 8.791520 8.601587 9.775776 34 H 2.958430 3.054236 4.257375 4.664341 6.007900 35 H 4.882071 5.286697 6.702698 6.299701 7.006776 36 H 1.085501 2.132713 4.487617 3.914822 4.949138 37 H 4.931509 3.482868 1.080120 2.213081 2.945967 38 H 6.298334 4.843664 2.718535 2.735322 2.162843 39 H 8.231116 6.870136 5.065358 4.654247 3.406312 40 H 6.949311 6.155235 5.899441 4.635145 3.406689 41 H 4.468818 3.733005 4.043210 2.677204 2.147322 42 H 2.751396 4.143583 6.476993 6.201775 7.348565 43 H 3.087649 4.117413 6.093167 6.141806 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721595 2.455542 1.437955 2.455462 3.722563 32 H 11.915080 13.234435 13.614944 12.740943 11.365941 33 H 11.059588 12.181613 12.161586 11.015678 9.766433 34 H 6.925213 8.205006 8.662681 7.960974 6.634122 35 H 8.108698 8.964720 8.854990 7.867223 6.880897 36 H 6.273136 7.337244 7.316494 6.226943 4.935249 37 H 2.908847 4.244467 5.283950 5.315356 4.317348 38 H 1.084478 2.132796 3.385554 3.875008 3.404176 39 H 2.148890 1.084067 2.156913 3.408909 3.874886 40 H 3.874801 3.409080 2.155662 1.084226 2.150277 41 H 3.394478 3.874153 3.393442 2.147254 1.083371 42 H 8.615743 9.730568 9.748881 8.657727 7.388381 43 H 8.523915 9.739772 9.983845 9.069973 7.752939 31 32 33 34 35 31 C 0.000000 32 H 15.027354 0.000000 33 H 13.451865 4.168927 0.000000 34 H 10.058788 5.528123 6.131107 0.000000 35 H 9.979525 7.856296 7.020307 4.186054 0.000000 36 H 8.635662 6.862991 4.858781 3.969443 5.130681 37 H 6.626207 9.746418 9.768508 4.951878 7.500185 38 H 4.586266 11.770388 11.275395 6.808443 8.466148 39 H 2.674213 14.048102 13.162874 8.981965 9.871991 40 H 2.674194 13.215031 11.195929 8.583514 8.043955 41 H 4.599855 10.737648 8.880325 6.245795 6.217519 42 H 11.057496 5.194268 2.568158 4.800002 6.248254 43 H 11.346321 4.809687 3.514587 4.755895 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626545 2.240966 0.000000 39 H 8.338420 4.694441 2.459310 0.000000 40 H 6.546069 6.338435 4.959184 4.301994 0.000000 41 H 4.126902 4.792758 4.296608 4.958211 2.482292 42 H 2.485802 7.482424 8.850197 10.701391 8.920570 43 H 3.242067 6.968846 8.560606 10.613231 9.504322 41 42 43 41 H 0.000000 42 H 6.565369 0.000000 43 H 7.117741 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277819 0.0637782 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4040656367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3212 3089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2862 1732. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000000523 -0.000001145 2 9 0.000000635 0.000001669 0.000000152 3 9 0.000000040 0.000001499 0.000001019 4 8 0.000000575 0.000001907 -0.000000538 5 1 0.000000338 0.000001302 -0.000000787 6 7 0.000001403 0.000003181 0.000000941 7 7 -0.000000496 0.000000950 -0.000000132 8 7 0.000001119 0.000000884 -0.000000220 9 7 0.000000329 -0.000001446 -0.000001047 10 7 -0.000000286 -0.000003673 0.000000083 11 6 0.000000067 0.000002962 0.000001367 12 6 -0.000000486 0.000002259 -0.000001307 13 6 -0.000000146 0.000001455 -0.000000707 14 6 -0.000001752 -0.000000884 -0.000000836 15 6 0.000001591 0.000002193 0.000000977 16 6 -0.000000308 0.000001468 -0.000000273 17 6 -0.000000157 -0.000000284 -0.000000006 18 6 0.000000302 0.000002348 0.000000005 19 6 0.000001177 0.000000183 0.000001226 20 6 -0.000000911 0.000001511 0.000001039 21 6 0.000000297 0.000000396 -0.000000797 22 6 -0.000000655 0.000000450 0.000000138 23 6 -0.000000301 -0.000000270 -0.000001733 24 6 -0.000000455 -0.000001191 0.000000055 25 6 -0.000000324 -0.000001579 0.000000075 26 6 -0.000000377 -0.000001558 -0.000001171 27 6 -0.000000659 -0.000002279 -0.000000109 28 6 -0.000000097 -0.000003118 -0.000000566 29 6 -0.000000046 -0.000002219 0.000000279 30 6 -0.000000108 -0.000002021 0.000000517 31 6 -0.000001300 -0.000003054 0.000002229 32 1 0.000000428 0.000002790 -0.000000703 33 1 0.000000419 0.000002029 0.000000911 34 1 0.000000221 0.000000856 -0.000000654 35 1 0.000000160 0.000000900 0.000001535 36 1 0.000000207 -0.000000477 0.000000837 37 1 -0.000000190 -0.000000936 -0.000001216 38 1 -0.000000122 -0.000002182 -0.000001029 39 1 -0.000000350 -0.000002761 -0.000000457 40 1 -0.000000445 -0.000002371 0.000001280 41 1 -0.000000213 -0.000001506 0.000000648 42 1 0.000000222 0.000000816 0.000000616 43 1 0.000000170 0.000000324 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001624 RMS 0.000000362 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= 3.55D-11 DEPred=-1.69D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00087 0.00168 0.00389 0.00614 Eigenvalues --- 0.00697 0.01119 0.01419 0.01577 0.01685 Eigenvalues --- 0.01805 0.01828 0.01882 0.01956 0.02005 Eigenvalues --- 0.02061 0.02077 0.02114 0.02155 0.02175 Eigenvalues --- 0.02195 0.02205 0.02242 0.02255 0.02309 Eigenvalues --- 0.02438 0.02498 0.02578 0.02776 0.02922 Eigenvalues --- 0.03151 0.03475 0.03786 0.05045 0.05422 Eigenvalues --- 0.05678 0.05902 0.06223 0.06532 0.06756 Eigenvalues --- 0.07403 0.07698 0.08997 0.09937 0.11844 Eigenvalues --- 0.12802 0.13475 0.14582 0.14871 0.15049 Eigenvalues --- 0.15427 0.15792 0.15853 0.16000 0.16072 Eigenvalues --- 0.16356 0.16577 0.17560 0.18672 0.19605 Eigenvalues --- 0.21211 0.22082 0.22363 0.22575 0.23133 Eigenvalues --- 0.23867 0.24042 0.24247 0.24547 0.24974 Eigenvalues --- 0.25469 0.25617 0.26500 0.27048 0.27728 Eigenvalues --- 0.29143 0.29725 0.30304 0.30575 0.31801 Eigenvalues --- 0.32318 0.32905 0.33612 0.34130 0.34338 Eigenvalues --- 0.34572 0.34981 0.35172 0.35237 0.35425 Eigenvalues --- 0.35478 0.35489 0.35703 0.35826 0.35940 Eigenvalues --- 0.36041 0.36169 0.36721 0.38560 0.41222 Eigenvalues --- 0.42104 0.42580 0.43368 0.45881 0.46057 Eigenvalues --- 0.46755 0.47645 0.47865 0.48438 0.49063 Eigenvalues --- 0.49955 0.51270 0.51930 0.52141 0.53250 Eigenvalues --- 0.53965 0.55769 0.56369 0.59605 0.60056 Eigenvalues --- 0.64043 0.66231 1.29100 Eigenvalue 1 is 2.93D-07 Eigenvector: D88 D87 D86 D85 D75 1 0.43227 0.41627 0.39415 0.37815 -0.15254 D76 D21 D22 D79 D72 1 -0.13948 -0.12655 -0.12274 -0.11841 -0.11694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.12597541D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.49497. Iteration 1 RMS(Cart)= 0.00064536 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 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 0.00000 -0.00003 -0.00003 3.29512 R2 3.23907 0.00000 0.00000 0.00001 0.00001 3.23908 R3 2.53568 -0.00000 -0.00000 0.00002 0.00002 2.53570 R4 2.54984 -0.00000 0.00000 -0.00001 -0.00001 2.54984 R5 1.84804 -0.00000 0.00000 0.00002 0.00002 1.84806 R6 2.60632 -0.00000 -0.00000 -0.00001 -0.00002 2.60630 R7 2.56106 0.00000 0.00000 -0.00002 -0.00002 2.56104 R8 2.49869 -0.00000 -0.00000 -0.00002 -0.00002 2.49867 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00001 2.55184 R10 2.49602 -0.00000 -0.00000 0.00001 0.00001 2.49604 R11 2.53403 0.00000 0.00000 0.00001 0.00001 2.53405 R12 2.74944 -0.00000 -0.00000 -0.00001 -0.00001 2.74944 R13 2.45747 -0.00000 -0.00000 0.00001 0.00001 2.45748 R14 2.60381 0.00000 0.00000 -0.00001 -0.00001 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18837 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 0.00001 0.00001 2.86575 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06607 0.00000 0.00000 0.00001 0.00001 2.06608 R21 2.94970 0.00000 0.00000 -0.00002 -0.00002 2.94968 R22 2.77747 -0.00000 -0.00000 -0.00004 -0.00004 2.77743 R23 2.79965 0.00000 0.00000 0.00001 0.00001 2.79966 R24 2.78134 -0.00000 -0.00000 -0.00003 -0.00003 2.78131 R25 2.98067 -0.00000 -0.00000 0.00004 0.00004 2.98071 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00003 0.00003 2.74580 R29 2.54372 0.00000 -0.00000 -0.00001 -0.00001 2.54370 R30 2.05713 0.00000 0.00000 0.00002 0.00002 2.05715 R31 2.51852 -0.00000 -0.00000 -0.00002 -0.00003 2.51849 R32 2.79269 -0.00000 0.00000 -0.00002 -0.00002 2.79268 R33 2.05130 -0.00000 -0.00000 -0.00001 -0.00001 2.05129 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00001 -0.00001 2.04112 R36 2.78778 0.00000 0.00000 0.00001 0.00001 2.78779 R37 2.64831 -0.00000 -0.00000 0.00001 0.00001 2.64831 R38 2.64708 -0.00000 -0.00000 0.00001 0.00001 2.64709 R39 2.61846 0.00000 0.00000 -0.00001 -0.00001 2.61845 R40 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00001 0.00001 2.64609 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00002 -0.00002 2.71732 R45 2.62077 0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00001 -0.00001 2.04726 A1 1.55366 -0.00000 -0.00000 -0.00002 -0.00002 1.55363 A2 1.87030 -0.00000 0.00000 -0.00006 -0.00006 1.87024 A3 1.79478 -0.00000 -0.00000 -0.00001 -0.00001 1.79477 A4 1.79499 -0.00000 -0.00000 -0.00004 -0.00004 1.79495 A5 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A6 2.09746 -0.00000 -0.00000 -0.00000 -0.00001 2.09745 A7 2.27352 0.00000 0.00000 -0.00001 -0.00001 2.27351 A8 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94954 A9 1.99859 0.00000 0.00000 0.00003 0.00003 1.99863 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00004 -0.00004 2.12495 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00002 -0.00002 2.21694 A14 2.14201 0.00000 -0.00000 0.00002 0.00002 2.14203 A15 1.92410 -0.00000 -0.00000 -0.00002 -0.00003 1.92407 A16 1.88818 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00001 0.00001 1.90416 A18 1.96314 0.00000 0.00000 -0.00002 -0.00002 1.96312 A19 1.87327 0.00000 -0.00000 0.00003 0.00003 1.87330 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00002 0.00002 1.97951 A22 2.00579 0.00000 0.00000 -0.00000 -0.00000 2.00579 A23 2.00202 0.00000 0.00000 0.00000 0.00001 2.00202 A24 2.11736 0.00000 -0.00000 -0.00001 -0.00001 2.11735 A25 2.10852 0.00000 -0.00000 -0.00005 -0.00005 2.10847 A26 2.03197 -0.00000 -0.00001 0.00002 0.00001 2.03198 A27 2.14730 0.00000 0.00000 0.00004 0.00004 2.14734 A28 1.94753 -0.00000 0.00000 0.00001 0.00001 1.94753 A29 2.07651 -0.00000 0.00000 -0.00013 -0.00013 2.07638 A30 2.10659 0.00000 0.00000 0.00007 0.00008 2.10666 A31 2.10010 0.00000 0.00000 -0.00002 -0.00002 2.10009 A32 2.08540 -0.00000 -0.00000 -0.00001 -0.00001 2.08539 A33 2.09759 -0.00000 -0.00000 0.00003 0.00003 2.09761 A34 2.10968 0.00000 0.00000 0.00002 0.00002 2.10969 A35 2.07426 0.00000 0.00000 -0.00004 -0.00004 2.07422 A36 2.08172 -0.00000 -0.00000 0.00003 0.00003 2.08175 A37 2.01753 -0.00000 -0.00000 -0.00002 -0.00002 2.01751 A38 2.06528 -0.00000 -0.00000 -0.00001 -0.00001 2.06528 A39 2.18090 0.00000 0.00000 0.00003 0.00003 2.18093 A40 2.15339 0.00000 0.00000 0.00004 0.00004 2.15343 A41 2.06065 0.00000 -0.00000 0.00003 0.00003 2.06069 A42 2.12901 -0.00000 -0.00000 -0.00003 -0.00003 2.12898 A43 2.08499 -0.00000 0.00000 -0.00001 -0.00001 2.08497 A44 2.18385 -0.00000 -0.00000 -0.00004 -0.00004 2.18381 A45 2.03214 0.00000 -0.00000 0.00001 0.00001 2.03215 A46 2.12845 -0.00000 -0.00000 -0.00015 -0.00015 2.12829 A47 1.93509 0.00000 0.00000 0.00008 0.00008 1.93517 A48 1.94950 -0.00000 -0.00000 0.00007 0.00007 1.94957 A49 1.99286 0.00000 0.00000 0.00003 0.00003 1.99289 A50 2.19239 -0.00000 -0.00000 -0.00006 -0.00006 2.19233 A51 2.09787 -0.00000 0.00000 0.00003 0.00003 2.09790 A52 1.93215 0.00000 0.00000 0.00002 0.00002 1.93217 A53 2.10001 -0.00000 0.00000 -0.00003 -0.00003 2.09998 A54 2.25103 -0.00000 -0.00000 0.00001 0.00001 2.25104 A55 1.99650 -0.00000 -0.00000 -0.00002 -0.00002 1.99649 A56 2.07839 0.00000 0.00000 0.00003 0.00003 2.07842 A57 2.20828 0.00000 0.00000 -0.00001 -0.00001 2.20827 A58 2.11658 -0.00000 -0.00000 -0.00001 -0.00001 2.11657 A59 2.08746 0.00000 0.00000 0.00002 0.00002 2.08748 A60 2.07914 -0.00000 -0.00000 -0.00001 -0.00001 2.07913 A61 2.10661 0.00000 0.00000 0.00001 0.00001 2.10662 A62 2.10125 -0.00000 -0.00000 -0.00001 -0.00001 2.10124 A63 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00001 -0.00001 2.09999 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00002 0.00002 2.09229 A70 2.08732 0.00000 -0.00000 0.00001 0.00001 2.08733 A71 2.09334 -0.00000 -0.00000 -0.00001 -0.00001 2.09334 A72 2.10252 0.00000 0.00000 -0.00001 -0.00001 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00001 -0.00001 2.07831 A75 2.09869 0.00000 0.00000 0.00001 0.00001 2.09870 A76 3.14167 0.00000 0.00000 0.00011 0.00012 3.14179 A77 3.14163 0.00000 0.00000 0.00010 0.00010 3.14173 D1 0.00860 0.00000 0.00000 0.00009 0.00009 0.00869 D2 3.13765 0.00000 0.00000 0.00005 0.00006 3.13771 D3 -0.00905 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-0.00001 0.00032 0.00031 -2.98058 D22 1.22533 -0.00000 -0.00001 0.00031 0.00030 1.22563 D23 2.30590 -0.00000 -0.00002 0.00015 0.00013 2.30603 D24 0.15263 -0.00000 -0.00002 0.00020 0.00017 0.15280 D25 -1.92434 -0.00000 -0.00002 0.00019 0.00016 -1.92417 D26 -0.00557 -0.00000 -0.00000 -0.00011 -0.00012 -0.00568 D27 -3.13537 -0.00000 -0.00000 -0.00008 -0.00008 -3.13545 D28 -0.00171 0.00000 0.00000 0.00009 0.00009 -0.00162 D29 -3.13784 0.00000 0.00000 0.00001 0.00001 -3.13783 D30 1.20781 -0.00000 -0.00000 -0.00005 -0.00005 1.20776 D31 -1.29197 -0.00000 -0.00000 -0.00006 -0.00006 -1.29204 D32 -2.59606 -0.00000 0.00000 -0.00007 -0.00007 -2.59613 D33 -2.96639 -0.00000 0.00000 -0.00008 -0.00008 -2.96647 D34 0.81701 -0.00000 0.00000 -0.00009 -0.00009 0.81692 D35 -0.48707 -0.00000 0.00000 -0.00010 -0.00010 -0.48717 D36 -0.86412 0.00000 0.00000 -0.00007 -0.00006 -0.86418 D37 2.91928 0.00000 0.00000 -0.00008 -0.00008 2.91920 D38 1.61520 0.00000 0.00000 -0.00009 -0.00009 1.61511 D39 -0.03991 -0.00000 -0.00000 0.00020 0.00020 -0.03972 D40 -2.56013 -0.00000 0.00000 0.00008 0.00008 -2.56005 D41 2.45096 -0.00000 -0.00000 0.00022 0.00022 2.45118 D42 -0.06925 -0.00000 0.00001 0.00010 0.00011 -0.06914 D43 0.07407 -0.00000 -0.00000 -0.00019 -0.00019 0.07387 D44 2.66948 -0.00000 -0.00001 -0.00009 -0.00010 2.66938 D45 -2.39734 0.00000 -0.00000 -0.00017 -0.00017 -2.39751 D46 0.19807 -0.00000 -0.00001 -0.00007 -0.00008 0.19799 D47 -2.87010 -0.00000 0.00001 -0.00013 -0.00012 -2.87022 D48 0.28658 -0.00000 0.00001 -0.00010 -0.00010 0.28648 D49 -0.28108 0.00000 0.00001 -0.00001 -0.00000 -0.28108 D50 2.87561 0.00000 0.00000 0.00001 0.00002 2.87562 D51 2.29939 0.00000 0.00001 -0.00008 -0.00006 2.29933 D52 -0.82711 0.00000 0.00001 -0.00005 -0.00004 -0.82716 D53 0.06217 -0.00000 -0.00002 0.00023 0.00021 0.06238 D54 3.06657 -0.00000 -0.00002 0.00018 0.00017 3.06673 D55 -2.48425 0.00000 -0.00001 0.00011 0.00011 -2.48414 D56 0.52015 -0.00000 -0.00001 0.00007 0.00006 0.52021 D57 1.22945 0.00000 -0.00001 0.00026 0.00024 1.22969 D58 -2.04934 0.00000 -0.00001 0.00021 0.00020 -2.04915 D59 -0.20648 -0.00000 -0.00001 0.00010 0.00009 -0.20638 D60 -2.55849 -0.00000 -0.00001 0.00006 0.00005 -2.55844 D61 2.32194 -0.00000 -0.00000 0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00004 -0.00004 -0.03011 D63 3.13396 0.00000 -0.00000 -0.00002 -0.00002 3.13394 D64 -0.21000 -0.00000 -0.00000 0.00005 0.00005 -0.20996 D65 -0.02282 0.00000 0.00000 -0.00005 -0.00005 -0.02287 D66 2.91640 0.00000 0.00000 0.00002 0.00002 2.91642 D67 -2.83375 -0.00000 -0.00000 -0.00008 -0.00008 -2.83383 D68 0.50799 0.00000 0.00000 -0.00014 -0.00013 0.50786 D69 0.50609 -0.00000 -0.00000 -0.00015 -0.00015 0.50593 D70 -2.43535 0.00000 0.00001 -0.00021 -0.00021 -2.43556 D71 -0.27035 0.00000 0.00000 0.00022 0.00022 -0.27013 D72 2.65607 -0.00000 -0.00001 0.00028 0.00027 2.65633 D73 2.74673 -0.00000 0.00000 -0.00022 -0.00022 2.74651 D74 -0.25210 -0.00000 0.00000 -0.00018 -0.00017 -0.25227 D75 -0.11272 0.00000 0.00002 0.00033 0.00034 -0.11238 D76 3.01563 0.00000 0.00002 0.00029 0.00031 3.01594 D77 1.20684 0.00000 0.00002 0.00021 0.00022 1.20706 D78 -1.94799 -0.00000 0.00002 0.00017 0.00019 -1.94781 D79 -2.73003 0.00000 0.00002 0.00025 0.00027 -2.72976 D80 0.39832 0.00000 0.00002 0.00022 0.00023 0.39856 D81 0.00814 0.00000 0.00000 -0.00002 -0.00002 0.00812 D82 -3.13939 0.00000 0.00000 0.00007 0.00007 -3.13932 D83 -3.13251 -0.00000 0.00000 -0.00019 -0.00019 -3.13270 D84 0.00315 -0.00000 -0.00000 -0.00011 -0.00011 0.00305 D85 -3.06036 0.00000 0.00001 -0.00090 -0.00088 -3.06124 D86 0.08255 0.00000 0.00001 -0.00093 -0.00092 0.08163 D87 0.08741 0.00000 0.00002 -0.00099 -0.00097 0.08644 D88 -3.05286 0.00000 0.00002 -0.00103 -0.00101 -3.05387 D89 -3.13546 0.00000 0.00000 -0.00007 -0.00007 -3.13553 D90 0.01174 0.00000 0.00001 -0.00013 -0.00012 0.01162 D91 0.00482 0.00000 0.00000 -0.00003 -0.00003 0.00479 D92 -3.13116 0.00000 0.00001 -0.00009 -0.00008 -3.13124 D93 3.13656 -0.00000 -0.00000 0.00006 0.00006 3.13662 D94 -0.00393 -0.00000 -0.00000 0.00000 0.00000 -0.00393 D95 -0.00374 -0.00000 -0.00000 0.00003 0.00002 -0.00372 D96 3.13895 0.00000 -0.00000 -0.00003 -0.00003 3.13892 D97 -0.00246 0.00000 -0.00000 0.00004 0.00004 -0.00242 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13361 -0.00000 -0.00000 0.00009 0.00009 3.13369 D100 -0.00530 -0.00000 -0.00000 0.00005 0.00005 -0.00525 D101 -0.00102 -0.00000 -0.00000 -0.00003 -0.00004 -0.00106 D102 -3.14105 -0.00000 -0.00000 0.00001 0.00000 -3.14105 D103 3.13789 -0.00000 -0.00000 0.00001 0.00000 3.13790 D104 -0.00213 -0.00000 -0.00000 0.00005 0.00004 -0.00209 D105 0.00208 0.00000 0.00000 0.00003 0.00003 0.00211 D106 -3.14067 -0.00000 0.00000 0.00007 0.00007 -3.14060 D107 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D108 -0.00064 -0.00000 0.00000 0.00003 0.00003 -0.00062 D109 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D110 3.14081 -0.00000 -0.00000 0.00004 0.00004 3.14085 D111 -3.14010 0.00000 0.00000 -0.00006 -0.00006 -3.14016 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003493 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-1.535430D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647867 5.300840 7.297021 2 9 0 -1.112077 7.920327 3.844073 3 9 0 3.888066 9.620311 3.882953 4 8 0 3.115727 5.624581 4.903894 5 1 0 3.257417 5.387756 3.965689 6 7 0 5.255731 7.457404 0.949871 7 7 0 4.349114 6.053580 2.457862 8 7 0 4.951155 7.088826 3.081819 9 7 0 2.054519 7.542808 8.479296 10 7 0 -0.391472 9.413543 15.446272 11 6 0 4.555047 6.320560 1.180777 12 6 0 5.483164 7.915010 2.169372 13 6 0 4.939721 7.174025 4.534216 14 6 0 3.540114 6.927147 5.063266 15 6 0 2.419593 8.005301 4.927497 16 6 0 1.063687 7.508853 4.595915 17 6 0 0.116952 8.359408 4.155877 18 6 0 0.345196 9.790807 4.257165 19 6 0 1.632744 10.179631 4.202960 20 6 0 2.658460 9.344314 4.365185 21 6 0 3.075942 7.577947 6.296628 22 6 0 2.296768 6.917882 7.364878 23 6 0 1.009793 5.522509 8.872356 24 6 0 1.324078 6.765090 9.351153 25 6 0 0.953319 7.318453 10.667452 26 6 0 0.294641 6.536505 11.625938 27 6 0 -0.054478 7.070441 12.855971 28 6 0 0.257394 8.404788 13.143992 29 6 0 0.918409 9.195641 12.198024 30 6 0 1.261863 8.650978 10.969716 31 6 0 -0.102134 8.963460 14.419260 32 1 0 4.186878 5.673238 0.398101 33 1 0 6.011129 8.818772 2.437081 34 1 0 0.834828 6.458034 4.723489 35 1 0 -0.486351 10.426685 4.555877 36 1 0 3.703131 8.372050 6.689481 37 1 0 0.446111 4.733611 9.348333 38 1 0 0.054413 5.499761 11.417261 39 1 0 -0.563737 6.461836 13.594523 40 1 0 1.157700 10.227845 12.427905 41 1 0 1.773293 9.254040 10.229153 42 1 0 5.326032 8.149101 4.819900 43 1 0 5.585252 6.392299 4.943545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138274 0.000000 3 F 5.944088 5.281371 0.000000 4 O 2.826036 4.926256 4.195794 0.000000 5 H 3.700808 5.051849 4.280080 0.977952 0.000000 6 N 7.612737 7.009970 3.892511 4.855219 4.167956 7 N 5.592926 5.935565 3.868464 2.772788 1.977035 8 N 5.645931 6.167269 2.860139 2.971997 2.558049 9 N 2.567014 5.626291 5.366962 4.193955 5.144303 10 N 9.353262 11.720068 12.331567 11.738757 12.701383 11 C 6.848355 6.462870 4.316825 4.051867 3.210872 12 C 6.916371 6.804547 2.896334 4.281173 3.816768 13 C 4.688094 6.136572 2.741247 2.421651 2.518755 14 C 3.348901 4.910776 2.960970 1.379196 1.911626 15 C 3.677543 3.695094 2.419864 2.480522 2.911797 16 C 3.537310 2.338487 3.597734 2.802892 3.115877 17 C 4.643848 1.341837 3.985682 4.126919 4.327748 18 C 5.576512 2.406862 3.566656 5.044952 5.287045 19 C 5.777201 3.573135 2.345575 4.841387 5.065365 20 C 5.095748 4.064018 1.349316 3.786253 4.021529 21 C 2.867996 4.865363 3.264449 2.399361 3.203615 22 C 1.743704 5.002119 4.686059 2.898235 3.849496 23 C 1.714046 5.961166 7.068987 4.493781 5.398644 24 C 2.543290 6.131669 6.680384 4.928375 5.885411 25 C 3.989105 7.154483 7.742139 6.384654 7.345072 26 C 4.700809 8.028154 9.076144 7.346837 8.293195 27 C 6.077120 9.113459 10.127217 8.681949 9.635206 28 C 6.764243 9.412686 10.021283 9.154171 10.116515 29 C 6.302493 8.691249 8.839661 8.413383 9.367085 30 C 4.986092 7.546141 7.619630 7.027809 7.980429 31 C 8.197779 10.674395 11.285696 10.585128 11.547701 32 H 7.360731 6.708432 5.273791 4.631620 3.697713 33 H 7.418418 7.316207 2.690801 4.967029 4.657407 34 H 2.936528 2.588844 4.475350 2.435095 2.754758 35 H 6.192176 2.679557 4.498732 6.013009 6.305150 36 H 3.745070 5.611295 3.077167 3.328957 4.064937 37 H 2.444145 6.548282 8.099214 5.260581 6.107717 38 H 4.422108 8.035734 9.404341 7.197998 8.111579 39 H 6.774779 9.874166 11.140426 9.474518 10.414860 40 H 7.130330 9.173805 8.991118 9.035190 9.972180 41 H 4.923507 7.132559 6.699304 6.582818 7.508778 42 H 5.270448 6.515659 2.260547 3.356443 3.554416 43 H 4.715203 6.956861 3.798073 2.586410 2.717374 6 7 8 9 10 6 N 0.000000 7 N 2.250936 0.000000 8 N 2.184906 1.350373 0.000000 9 N 8.182132 6.613670 6.142423 0.000000 10 N 15.680020 14.228889 13.668492 7.617170 0.000000 11 C 1.355245 1.320846 2.088323 7.811204 15.412298 12 C 1.322237 2.198685 1.340960 7.190917 14.595651 13 C 3.609389 2.432171 1.454939 4.901433 12.349495 14 C 4.488266 2.864564 2.437890 3.775618 11.377449 15 C 4.915829 3.692067 3.264239 3.600341 10.978610 16 C 5.556035 4.181282 4.193009 4.007936 11.111956 17 C 6.123654 5.109921 5.112485 4.807593 11.350890 18 C 6.363672 5.765043 5.467815 5.079535 11.219675 19 C 5.578454 5.239115 4.671391 5.041605 11.449733 20 C 4.687282 4.162345 3.462760 4.531674 11.493362 21 C 5.775277 4.322128 3.753754 2.410099 9.955317 22 C 7.085115 5.388687 5.041784 1.300440 8.874902 23 C 9.194432 7.251126 7.177605 2.308151 7.766599 24 C 9.301544 7.561385 7.250175 1.377870 6.863519 25 C 10.628331 8.973778 8.577718 2.459879 5.388412 26 C 11.808424 10.036214 9.746289 3.743151 4.831464 27 C 13.042364 11.337826 10.981382 4.881217 3.509038 28 C 13.212778 11.681769 11.180809 5.072678 2.595979 29 C 12.180097 10.794120 10.188568 4.225109 3.509186 30 C 10.852322 9.419621 8.847040 2.838757 4.832657 31 C 14.573928 13.090304 12.553389 6.477082 1.158034 32 H 2.151777 2.100857 3.128954 8.564342 16.167827 33 H 2.153077 3.226300 2.128837 7.334249 14.511585 34 H 5.897738 4.200816 4.476285 4.095176 11.190036 35 H 7.402122 6.848900 6.548329 5.492356 10.937831 36 H 6.015835 4.868182 4.027339 2.570797 9.722750 37 H 10.054136 8.028346 8.069179 3.351685 7.732281 38 H 11.851259 9.950980 9.797082 4.099525 5.634663 39 H 13.955092 12.178998 11.887981 5.847163 3.488728 40 H 12.498578 11.269932 10.563762 4.858521 3.489063 41 H 10.072753 8.790379 8.116117 2.463616 5.650662 42 H 3.931985 3.305268 2.070179 4.945864 12.132949 43 H 4.146379 2.796674 2.086445 5.127502 12.456180 11 12 13 14 15 11 C 0.000000 12 C 2.093082 0.000000 13 C 3.481656 2.537100 0.000000 14 C 4.058541 3.622974 1.516490 0.000000 15 C 4.629948 4.123211 2.682673 1.560903 0.000000 16 C 5.026411 5.058148 3.890959 2.586406 1.481516 17 C 5.718812 5.739331 4.980700 3.820048 2.454169 18 C 6.263356 5.854589 5.294711 4.365530 2.817889 19 C 5.706652 4.908129 4.481015 3.867408 2.423179 20 C 4.783365 3.852721 3.153232 2.665957 1.471804 21 C 5.471810 4.789841 2.596714 1.469755 1.577323 22 C 6.610576 6.175813 3.881167 2.615992 2.671777 23 C 8.506827 8.406254 6.082048 4.783796 4.869673 24 C 8.797261 8.378442 6.036802 4.829395 4.723030 25 C 10.196334 9.648458 7.316341 6.184782 5.963959 26 C 11.282689 10.874176 8.501513 7.331737 7.179269 27 C 12.574585 12.065744 9.705893 8.582999 8.357972 28 C 12.881473 12.165149 9.877612 8.846344 8.505616 29 C 11.952864 11.092830 8.887735 7.932476 7.518712 30 C 10.587693 9.788110 7.558022 6.561111 6.185924 31 C 14.280466 13.503873 11.239950 10.244373 9.867662 32 H 1.080350 3.137404 4.463920 4.873844 5.392332 33 H 3.152703 1.080370 2.872470 4.071979 4.445563 34 H 5.139040 5.500302 4.171164 2.766602 2.224215 35 H 7.325793 6.902103 6.326335 5.358790 3.800751 36 H 5.939713 4.879426 2.758548 2.181489 2.210557 37 H 9.279587 9.329024 7.023096 5.722434 5.843148 38 H 11.212271 10.992189 8.604982 7.386528 7.347711 39 H 13.428440 13.008106 10.624708 9.478420 9.295154 40 H 12.381709 11.370855 9.270373 8.414774 7.923901 41 H 9.910427 8.973083 6.839959 5.934853 5.484944 42 H 4.145020 2.665480 1.087025 2.177591 2.911982 43 H 3.901908 3.166245 1.093323 2.117305 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346619 0.000000 18 C 2.416256 1.453016 0.000000 19 C 2.758857 2.369188 1.346069 0.000000 20 C 2.442428 2.733699 2.358435 1.332729 0.000000 21 C 2.635597 3.734851 4.063636 3.637998 2.650437 22 C 3.088186 4.138512 4.660495 4.591041 3.875119 23 C 4.715550 5.575871 6.321396 6.624207 6.135054 24 C 4.820091 5.566857 6.005155 6.185326 5.769995 25 C 6.075524 6.647082 6.897400 7.101944 6.835948 26 C 7.138496 7.691317 8.055548 8.376365 8.135722 27 C 8.346917 8.796729 9.027712 9.348175 9.199129 28 C 8.632637 8.989326 8.994690 9.218661 9.149605 29 C 7.788352 8.125130 7.983736 8.086999 8.025163 30 C 6.478354 6.915507 6.870068 6.947181 6.786091 31 C 9.998657 10.283477 10.205527 10.433679 10.433138 32 H 5.544858 6.156354 6.826806 6.427141 5.616994 33 H 5.554605 6.156833 6.029955 4.913301 3.903097 34 H 1.082992 2.110155 3.400672 3.841602 3.432874 35 H 3.304234 2.190344 1.088595 2.162440 3.331325 36 H 3.477757 4.390898 4.382324 3.706297 2.727450 37 H 5.537946 6.341636 7.176727 7.585651 7.140366 38 H 7.182329 7.804434 8.352521 8.742909 8.443543 39 H 9.204330 9.651536 9.954620 10.336729 10.191757 40 H 8.291069 8.544042 8.222661 8.238793 8.248658 41 H 5.939915 6.358341 6.163783 6.098481 5.931087 42 H 4.315979 5.255441 5.274523 4.259583 2.958249 43 H 4.670342 5.864490 6.283244 5.524009 4.197023 21 22 23 24 25 21 C 0.000000 22 C 1.477821 0.000000 23 C 3.889495 2.424018 0.000000 24 C 3.613846 2.216926 1.368221 0.000000 25 C 4.865898 3.587800 2.539877 1.475234 0.000000 26 C 6.100965 4.723409 3.020239 2.507317 1.401426 27 C 7.285744 5.975260 4.404311 3.778545 2.422143 28 C 7.450790 6.306195 5.207736 4.267558 2.792434 29 C 6.488324 5.517913 4.955837 3.765212 2.422335 30 C 5.126405 4.131526 3.774888 2.486000 1.400781 31 C 8.831589 7.726800 6.621531 5.705491 4.230378 32 H 6.297200 7.325138 9.051497 9.462817 10.891382 33 H 5.005105 6.457015 8.791558 8.601770 9.776063 34 H 2.958304 3.053795 4.256632 4.663574 6.007084 35 H 4.882156 5.286580 6.702341 6.299175 7.006076 36 H 1.085495 2.132750 4.487638 3.914934 4.949321 37 H 4.931446 3.482824 1.080116 2.213084 2.945971 38 H 6.298363 4.843659 2.718421 2.735308 2.162842 39 H 8.231174 6.870149 5.065293 4.654245 3.406317 40 H 6.949400 6.155288 5.899491 4.635166 3.406689 41 H 4.468885 3.733059 4.043285 2.677228 2.147315 42 H 2.751336 4.143580 6.476983 6.201885 7.348773 43 H 3.087593 4.117429 6.093186 6.141953 7.421298 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.407563 1.400251 0.000000 29 C 2.790587 2.428143 1.399016 0.000000 30 C 2.416018 2.790843 2.407705 1.386852 0.000000 31 C 3.721584 2.455537 1.437944 2.455465 3.722565 32 H 11.914658 13.234040 13.614697 12.740817 11.365813 33 H 11.059931 12.182016 12.162023 11.016072 9.766757 34 H 6.923999 8.203851 8.661879 7.960537 6.633756 35 H 8.107356 8.963394 8.854205 7.867098 6.880895 36 H 6.273407 7.337534 7.316754 6.227120 4.935382 37 H 2.908755 4.244395 5.283956 5.315404 4.317419 38 H 1.084479 2.132787 3.385555 3.874998 3.404174 39 H 2.148887 1.084068 2.156918 3.408908 3.874890 40 H 3.874792 3.409078 2.155660 1.084228 2.150273 41 H 3.394469 3.874148 3.393444 2.147252 1.083364 42 H 8.616120 9.730973 9.749204 8.657893 7.388477 43 H 8.524420 9.740273 9.984163 9.070040 7.752939 31 32 33 34 35 31 C 0.000000 32 H 15.027112 0.000000 33 H 13.452344 4.168899 0.000000 34 H 10.057984 5.528212 6.131463 0.000000 35 H 9.978726 7.856299 7.020820 4.186143 0.000000 36 H 8.635930 6.862876 4.858943 3.969350 5.130843 37 H 6.626198 9.745917 9.768489 4.951153 7.499881 38 H 4.586253 11.769846 11.275724 6.806902 8.464372 39 H 2.674208 14.047626 13.163302 8.980603 9.870316 40 H 2.674201 13.215013 11.196331 8.583341 8.044331 41 H 4.599855 10.737650 8.880603 6.245855 6.218291 42 H 11.057843 5.194216 2.568198 4.799991 6.248270 43 H 11.346648 4.809736 3.514471 4.755972 7.300062 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.626846 2.240732 0.000000 39 H 8.338746 4.694325 2.459302 0.000000 40 H 6.546197 6.338512 4.959176 4.301996 0.000000 41 H 4.126918 4.792863 4.296599 4.958208 2.482289 42 H 2.485729 7.482373 8.850658 10.701881 8.920645 43 H 3.241926 6.968800 8.561297 10.613874 9.504224 41 42 43 41 H 0.000000 42 H 6.565277 0.000000 43 H 7.117460 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278142 0.0637801 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4376204333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.000663 -0.000468 0.000322 Rot= 1.000000 0.000009 -0.000004 -0.000026 Ang= 0.00 deg. B after Tr= 0.001068 -0.000752 0.000518 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2385 2005. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2476 1742. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374053 A.U. after 6 cycles NFock= 6 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 -0.000012432 -0.000000366 0.000014088 2 9 0.000009013 0.000001466 0.000004154 3 9 0.000003237 -0.000003182 0.000001860 4 8 0.000005224 -0.000003784 -0.000017168 5 1 -0.000000549 -0.000003298 0.000008057 6 7 -0.000003770 0.000001653 -0.000004571 7 7 0.000014530 0.000011423 -0.000018379 8 7 -0.000000959 0.000017424 0.000006176 9 7 -0.000004124 0.000003850 -0.000012872 10 7 -0.000004574 -0.000008489 -0.000003653 11 6 -0.000003131 -0.000022061 -0.000005713 12 6 0.000007779 -0.000003612 0.000013645 13 6 -0.000006253 0.000000045 -0.000002105 14 6 0.000003184 -0.000002554 -0.000000063 15 6 0.000003555 -0.000000777 0.000010956 16 6 -0.000004445 0.000008447 -0.000008461 17 6 -0.000004176 0.000004929 -0.000007676 18 6 -0.000007565 -0.000006036 0.000003580 19 6 -0.000010887 0.000015794 -0.000010079 20 6 0.000012641 -0.000001910 0.000008540 21 6 -0.000004088 0.000006226 0.000001035 22 6 0.000013372 0.000005115 0.000009440 23 6 0.000002457 -0.000008545 -0.000000942 24 6 0.000000074 -0.000008156 0.000004223 25 6 0.000001826 -0.000000420 0.000000579 26 6 0.000000869 -0.000004156 -0.000006151 27 6 -0.000003802 0.000003494 0.000003070 28 6 -0.000000425 -0.000015811 -0.000007913 29 6 -0.000000344 0.000002880 0.000004867 30 6 -0.000000056 -0.000012223 -0.000000160 31 6 0.000006674 0.000008872 0.000010616 32 1 -0.000006278 0.000006451 -0.000004094 33 1 -0.000002433 0.000002972 0.000003619 34 1 -0.000001336 0.000001565 -0.000003326 35 1 0.000006600 -0.000003505 0.000005073 36 1 -0.000002318 0.000005635 0.000002636 37 1 -0.000002836 -0.000001936 -0.000000802 38 1 -0.000000816 -0.000001076 0.000000375 39 1 -0.000000050 -0.000002220 -0.000001334 40 1 -0.000002509 -0.000002607 0.000000500 41 1 0.000000430 0.000002556 -0.000002864 42 1 0.000002420 0.000004400 0.000000956 43 1 -0.000003729 0.000001526 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022061 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024861 RMS 0.000005611 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 1.85D-08 DEPred=-1.54D-10 R=-1.21D+02 Trust test=-1.21D+02 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00053 0.00185 0.00306 0.00630 Eigenvalues --- 0.01010 0.01120 0.01399 0.01605 0.01716 Eigenvalues --- 0.01809 0.01830 0.01918 0.01972 0.02004 Eigenvalues --- 0.02074 0.02091 0.02146 0.02169 0.02192 Eigenvalues --- 0.02204 0.02218 0.02231 0.02276 0.02358 Eigenvalues --- 0.02430 0.02544 0.02717 0.02858 0.02991 Eigenvalues --- 0.03243 0.03623 0.03699 0.05153 0.05423 Eigenvalues --- 0.05872 0.05905 0.06512 0.06657 0.06945 Eigenvalues --- 0.07390 0.07841 0.09007 0.09887 0.11815 Eigenvalues --- 0.12828 0.13513 0.14795 0.15042 0.15183 Eigenvalues --- 0.15415 0.15799 0.15902 0.16001 0.16079 Eigenvalues --- 0.16376 0.17130 0.17682 0.18930 0.20690 Eigenvalues --- 0.21303 0.22102 0.22373 0.22571 0.23203 Eigenvalues --- 0.23867 0.24038 0.24378 0.24575 0.24991 Eigenvalues --- 0.25458 0.25829 0.26763 0.27257 0.28370 Eigenvalues --- 0.29361 0.29680 0.30321 0.31082 0.32258 Eigenvalues --- 0.32529 0.32955 0.34042 0.34215 0.34339 Eigenvalues --- 0.34925 0.34982 0.35176 0.35352 0.35422 Eigenvalues --- 0.35478 0.35540 0.35772 0.35896 0.35954 Eigenvalues --- 0.36040 0.36320 0.36837 0.40846 0.41402 Eigenvalues --- 0.42111 0.42581 0.44198 0.45904 0.46041 Eigenvalues --- 0.46781 0.47650 0.48189 0.48552 0.49018 Eigenvalues --- 0.50193 0.51367 0.51849 0.52406 0.53180 Eigenvalues --- 0.53894 0.55613 0.56348 0.59685 0.60411 Eigenvalues --- 0.64018 0.66955 1.29137 Eigenvalue 1 is 1.05D-05 Eigenvector: D87 D88 D85 D86 D57 1 -0.43228 -0.43177 -0.40991 -0.40941 0.16627 D53 D55 D77 D58 D78 1 0.15330 0.11956 -0.11551 0.11460 -0.11213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.85946981D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05393 0.45690 0.48917 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059569 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00001 0.00003 0.00000 0.00003 3.29515 R2 3.23908 -0.00000 -0.00001 -0.00000 -0.00001 3.23907 R3 2.53570 -0.00001 -0.00002 -0.00000 -0.00002 2.53568 R4 2.54984 0.00000 0.00001 0.00000 0.00001 2.54985 R5 1.84806 -0.00001 -0.00002 -0.00000 -0.00002 1.84804 R6 2.60630 0.00001 0.00001 -0.00000 0.00001 2.60631 R7 2.56104 0.00000 0.00002 0.00000 0.00002 2.56106 R8 2.49867 0.00002 0.00002 -0.00000 0.00002 2.49868 R9 2.55184 0.00001 0.00001 0.00000 0.00001 2.55185 R10 2.49604 -0.00000 -0.00001 -0.00000 -0.00002 2.49602 R11 2.53405 -0.00001 -0.00001 0.00000 -0.00001 2.53404 R12 2.74944 0.00001 0.00001 -0.00000 0.00000 2.74944 R13 2.45748 -0.00001 -0.00001 -0.00000 -0.00001 2.45746 R14 2.60380 0.00001 0.00001 0.00000 0.00001 2.60381 R15 2.18837 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00001 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86575 -0.00000 -0.00001 0.00000 -0.00001 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00001 0.00000 -0.00001 2.06608 R21 2.94968 -0.00000 0.00002 0.00000 0.00003 2.94970 R22 2.77743 0.00002 0.00003 0.00000 0.00003 2.77747 R23 2.79966 0.00000 -0.00001 0.00000 -0.00001 2.79965 R24 2.78131 0.00000 0.00003 0.00000 0.00003 2.78134 R25 2.98071 0.00001 -0.00004 -0.00001 -0.00005 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74580 -0.00001 -0.00003 0.00000 -0.00003 2.74577 R29 2.54370 0.00000 0.00001 -0.00000 0.00001 2.54371 R30 2.05715 -0.00001 -0.00001 -0.00000 -0.00002 2.05713 R31 2.51849 0.00002 0.00002 -0.00000 0.00002 2.51851 R32 2.79268 0.00001 0.00001 0.00000 0.00002 2.79269 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R36 2.78779 -0.00000 -0.00001 0.00000 -0.00001 2.78778 R37 2.64831 -0.00000 -0.00001 -0.00000 -0.00001 2.64830 R38 2.64709 -0.00000 -0.00001 -0.00000 -0.00001 2.64708 R39 2.61845 0.00000 0.00001 0.00000 0.00001 2.61846 R40 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64609 -0.00000 -0.00001 -0.00000 -0.00001 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71732 0.00001 0.00002 0.00001 0.00003 2.71735 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 2.04726 0.00000 0.00001 0.00000 0.00001 2.04727 A1 1.55363 0.00001 0.00002 0.00000 0.00002 1.55365 A2 1.87024 0.00001 0.00006 0.00001 0.00007 1.87030 A3 1.79477 0.00001 0.00001 0.00000 0.00001 1.79478 A4 1.79495 0.00002 0.00003 -0.00000 0.00003 1.79499 A5 1.91220 -0.00001 -0.00002 0.00000 -0.00002 1.91218 A6 2.09745 0.00001 0.00000 -0.00001 -0.00000 2.09745 A7 2.27351 -0.00000 0.00001 0.00001 0.00002 2.27353 A8 1.94954 0.00001 0.00001 0.00000 0.00001 1.94955 A9 1.99863 -0.00001 -0.00003 -0.00000 -0.00003 1.99860 A10 2.15961 0.00001 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12495 0.00001 0.00003 0.00000 0.00004 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21694 0.00000 0.00002 0.00000 0.00002 2.21695 A14 2.14203 -0.00000 -0.00002 -0.00000 -0.00002 2.14201 A15 1.92407 0.00001 0.00002 0.00000 0.00002 1.92410 A16 1.88819 -0.00001 -0.00000 0.00000 0.00000 1.88819 A17 1.90416 -0.00000 -0.00001 -0.00001 -0.00002 1.90415 A18 1.96312 -0.00000 0.00002 0.00000 0.00003 1.96315 A19 1.87330 -0.00001 -0.00003 -0.00000 -0.00003 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97951 -0.00000 -0.00002 -0.00000 -0.00002 1.97949 A22 2.00579 0.00001 0.00000 0.00001 0.00001 2.00580 A23 2.00202 0.00001 -0.00000 0.00000 -0.00000 2.00202 A24 2.11735 -0.00001 0.00001 -0.00000 0.00001 2.11736 A25 2.10847 -0.00001 0.00004 -0.00000 0.00004 2.10852 A26 2.03198 0.00000 -0.00002 -0.00001 -0.00003 2.03196 A27 2.14734 -0.00001 -0.00004 0.00000 -0.00004 2.14730 A28 1.94753 -0.00000 -0.00000 -0.00000 -0.00001 1.94753 A29 2.07638 0.00001 0.00013 0.00001 0.00014 2.07651 A30 2.10666 -0.00001 -0.00007 0.00000 -0.00006 2.10660 A31 2.10009 0.00000 0.00002 0.00000 0.00002 2.10011 A32 2.08539 0.00000 0.00001 -0.00000 0.00001 2.08539 A33 2.09761 -0.00000 -0.00002 -0.00000 -0.00003 2.09759 A34 2.10969 -0.00001 -0.00002 0.00000 -0.00002 2.10968 A35 2.07422 0.00000 0.00004 0.00000 0.00004 2.07426 A36 2.08175 0.00000 -0.00003 -0.00001 -0.00004 2.08171 A37 2.01751 0.00000 0.00002 -0.00000 0.00002 2.01753 A38 2.06528 -0.00000 0.00000 -0.00000 0.00000 2.06528 A39 2.18093 -0.00000 -0.00003 -0.00000 -0.00003 2.18090 A40 2.15343 -0.00001 -0.00004 0.00000 -0.00003 2.15340 A41 2.06069 -0.00001 -0.00003 -0.00000 -0.00003 2.06065 A42 2.12898 0.00001 0.00003 0.00000 0.00003 2.12901 A43 2.08497 -0.00000 0.00001 -0.00000 0.00001 2.08498 A44 2.18381 0.00001 0.00004 0.00000 0.00004 2.18385 A45 2.03215 -0.00000 -0.00001 -0.00000 -0.00001 2.03214 A46 2.12829 0.00002 0.00014 0.00000 0.00014 2.12844 A47 1.93517 -0.00001 -0.00008 0.00000 -0.00007 1.93510 A48 1.94957 -0.00001 -0.00007 -0.00001 -0.00007 1.94949 A49 1.99289 -0.00001 -0.00002 -0.00000 -0.00003 1.99286 A50 2.19233 0.00002 0.00005 0.00000 0.00006 2.19238 A51 2.09790 -0.00001 -0.00003 -0.00000 -0.00003 2.09787 A52 1.93217 -0.00001 -0.00002 0.00000 -0.00002 1.93215 A53 2.09998 0.00000 0.00003 0.00000 0.00003 2.10001 A54 2.25104 0.00000 -0.00001 -0.00000 -0.00001 2.25102 A55 1.99649 0.00000 0.00002 -0.00000 0.00002 1.99650 A56 2.07842 -0.00001 -0.00003 -0.00000 -0.00003 2.07839 A57 2.20827 0.00001 0.00001 0.00000 0.00001 2.20828 A58 2.11657 0.00001 0.00001 0.00000 0.00001 2.11658 A59 2.08748 -0.00001 -0.00002 -0.00000 -0.00002 2.08746 A60 2.07913 0.00000 0.00001 -0.00000 0.00001 2.07914 A61 2.10662 -0.00000 -0.00001 0.00000 -0.00001 2.10661 A62 2.10124 0.00000 0.00001 0.00000 0.00001 2.10125 A63 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 0.00000 -0.00000 0.00000 2.09380 A67 2.09999 0.00000 0.00001 0.00000 0.00001 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09229 -0.00000 -0.00001 0.00000 -0.00001 2.09228 A70 2.08733 -0.00000 -0.00001 -0.00000 -0.00001 2.08732 A71 2.09334 0.00000 0.00001 -0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07831 0.00000 0.00001 -0.00000 0.00001 2.07832 A75 2.09870 -0.00000 -0.00001 -0.00000 -0.00001 2.09869 A76 3.14179 -0.00001 -0.00011 -0.00000 -0.00011 3.14168 A77 3.14173 -0.00001 -0.00010 -0.00001 -0.00010 3.14163 D1 0.00869 -0.00000 -0.00008 0.00000 -0.00008 0.00861 D2 3.13771 -0.00000 -0.00005 0.00000 -0.00005 3.13766 D3 -0.00909 0.00000 0.00003 -0.00000 0.00003 -0.00906 D4 3.13181 -0.00000 -0.00011 0.00000 -0.00011 3.13170 D5 -0.89827 0.00000 0.00019 0.00004 0.00023 -0.89804 D6 1.64417 -0.00000 0.00018 0.00005 0.00023 1.64440 D7 2.86376 0.00001 0.00015 0.00005 0.00019 2.86395 D8 -0.00675 0.00000 0.00001 -0.00000 0.00001 -0.00674 D9 3.13472 -0.00001 -0.00014 -0.00001 -0.00015 3.13456 D10 0.00556 -0.00000 -0.00005 0.00000 -0.00004 0.00551 D11 -3.13141 0.00000 0.00006 0.00000 0.00007 -3.13134 D12 -0.00125 -0.00000 -0.00005 -0.00000 -0.00005 -0.00130 D13 3.13369 -0.00000 0.00004 -0.00001 0.00004 3.13373 D14 0.00505 0.00000 0.00002 0.00000 0.00002 0.00508 D15 -3.13642 0.00001 0.00017 0.00001 0.00018 -3.13623 D16 -0.00289 0.00000 0.00006 -0.00000 0.00006 -0.00283 D17 3.13431 -0.00000 -0.00004 -0.00000 -0.00004 3.13427 D18 -3.13695 0.00000 -0.00004 0.00001 -0.00004 -3.13699 D19 0.00025 -0.00000 -0.00015 0.00001 -0.00014 0.00011 D20 -0.82735 -0.00000 -0.00026 -0.00006 -0.00032 -0.82767 D21 -2.98058 -0.00000 -0.00030 -0.00007 -0.00037 -2.98095 D22 1.22563 -0.00000 -0.00029 -0.00007 -0.00036 1.22527 D23 2.30603 0.00000 -0.00015 -0.00007 -0.00022 2.30582 D24 0.15280 -0.00000 -0.00019 -0.00008 -0.00026 0.15254 D25 -1.92417 0.00000 -0.00018 -0.00008 -0.00026 -1.92443 D26 -0.00568 0.00000 0.00011 0.00000 0.00011 -0.00558 D27 -3.13545 0.00000 0.00008 0.00000 0.00008 -3.13537 D28 -0.00162 -0.00000 -0.00008 -0.00000 -0.00008 -0.00170 D29 -3.13783 -0.00000 -0.00001 -0.00000 -0.00001 -3.13784 D30 1.20776 0.00000 0.00004 -0.00000 0.00004 1.20780 D31 -1.29204 -0.00000 0.00006 -0.00001 0.00005 -1.29199 D32 -2.59613 0.00000 0.00007 -0.00001 0.00006 -2.59607 D33 -2.96647 0.00000 0.00007 0.00000 0.00008 -2.96639 D34 0.81692 -0.00000 0.00009 -0.00000 0.00008 0.81700 D35 -0.48717 0.00000 0.00010 0.00000 0.00010 -0.48707 D36 -0.86418 -0.00000 0.00006 0.00000 0.00007 -0.86412 D37 2.91920 -0.00000 0.00008 -0.00000 0.00007 2.91928 D38 1.61511 0.00000 0.00009 0.00000 0.00009 1.61520 D39 -0.03972 -0.00001 -0.00019 -0.00002 -0.00021 -0.03993 D40 -2.56005 0.00000 -0.00008 0.00000 -0.00007 -2.56012 D41 2.45118 -0.00001 -0.00021 -0.00001 -0.00022 2.45096 D42 -0.06914 -0.00000 -0.00010 0.00001 -0.00009 -0.06923 D43 0.07387 0.00000 0.00018 -0.00000 0.00018 0.07405 D44 2.66938 0.00000 0.00009 -0.00001 0.00008 2.66946 D45 -2.39751 0.00000 0.00016 0.00000 0.00016 -2.39735 D46 0.19799 0.00000 0.00007 -0.00001 0.00006 0.19805 D47 -2.87022 0.00000 0.00012 0.00002 0.00015 -2.87007 D48 0.28648 0.00000 0.00010 0.00001 0.00011 0.28660 D49 -0.28108 -0.00000 0.00001 0.00001 0.00002 -0.28107 D50 2.87562 -0.00000 -0.00001 -0.00000 -0.00002 2.87561 D51 2.29933 -0.00001 0.00007 0.00002 0.00010 2.29942 D52 -0.82716 -0.00001 0.00005 0.00002 0.00007 -0.82709 D53 0.06238 -0.00000 -0.00022 -0.00004 -0.00026 0.06213 D54 3.06673 -0.00000 -0.00017 -0.00003 -0.00021 3.06653 D55 -2.48414 0.00000 -0.00011 -0.00001 -0.00012 -2.48426 D56 0.52021 0.00000 -0.00006 -0.00001 -0.00007 0.52014 D57 1.22969 -0.00000 -0.00024 -0.00003 -0.00028 1.22941 D58 -2.04915 -0.00000 -0.00020 -0.00003 -0.00023 -2.04938 D59 -0.20638 -0.00000 -0.00010 -0.00002 -0.00012 -0.20651 D60 -2.55844 0.00000 -0.00006 -0.00002 -0.00008 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00001 2.32194 D62 -0.03011 0.00000 0.00004 -0.00000 0.00004 -0.03007 D63 3.13394 0.00000 0.00002 -0.00000 0.00002 3.13396 D64 -0.20996 -0.00000 -0.00005 -0.00001 -0.00006 -0.21001 D65 -0.02287 0.00000 0.00005 0.00001 0.00005 -0.02282 D66 2.91642 -0.00000 -0.00002 -0.00000 -0.00002 2.91640 D67 -2.83383 0.00000 0.00007 0.00001 0.00008 -2.83375 D68 0.50786 0.00000 0.00013 0.00002 0.00015 0.50802 D69 0.50593 0.00000 0.00015 0.00002 0.00016 0.50609 D70 -2.43556 0.00000 0.00020 0.00003 0.00023 -2.43533 D71 -0.27013 -0.00000 -0.00021 -0.00002 -0.00023 -0.27035 D72 2.65633 -0.00000 -0.00026 -0.00004 -0.00030 2.65604 D73 2.74651 -0.00000 0.00021 0.00002 0.00023 2.74674 D74 -0.25227 0.00000 0.00017 0.00002 0.00018 -0.25209 D75 -0.11238 -0.00000 -0.00031 0.00002 -0.00029 -0.11267 D76 3.01594 -0.00000 -0.00028 0.00002 -0.00026 3.01568 D77 1.20706 0.00001 -0.00019 0.00003 -0.00017 1.20689 D78 -1.94781 0.00001 -0.00016 0.00002 -0.00014 -1.94794 D79 -2.72976 -0.00000 -0.00024 0.00003 -0.00021 -2.72997 D80 0.39856 -0.00000 -0.00020 0.00003 -0.00018 0.39838 D81 0.00812 -0.00000 0.00002 0.00000 0.00002 0.00814 D82 -3.13932 -0.00000 -0.00006 0.00000 -0.00006 -3.13938 D83 -3.13270 0.00000 0.00018 -0.00001 0.00018 -3.13252 D84 0.00305 0.00000 0.00010 -0.00000 0.00010 0.00314 D85 -3.06124 -0.00000 0.00085 -0.00005 0.00080 -3.06045 D86 0.08163 -0.00000 0.00088 -0.00005 0.00083 0.08246 D87 0.08644 0.00000 0.00093 -0.00005 0.00088 0.08732 D88 -3.05387 0.00000 0.00097 -0.00005 0.00092 -3.05295 D89 -3.13553 0.00000 0.00007 -0.00000 0.00007 -3.13546 D90 0.01162 0.00000 0.00012 0.00000 0.00012 0.01175 D91 0.00479 -0.00000 0.00003 -0.00000 0.00003 0.00482 D92 -3.13124 -0.00000 0.00008 0.00000 0.00008 -3.13116 D93 3.13662 -0.00000 -0.00006 0.00000 -0.00006 3.13656 D94 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D95 -0.00372 0.00000 -0.00002 0.00000 -0.00002 -0.00374 D96 3.13892 0.00000 0.00003 0.00001 0.00004 3.13895 D97 -0.00242 -0.00000 -0.00004 0.00000 -0.00004 -0.00246 D98 -3.14136 -0.00000 0.00000 0.00000 0.00001 -3.14136 D99 3.13369 -0.00000 -0.00009 -0.00000 -0.00009 3.13360 D100 -0.00525 0.00000 -0.00005 0.00000 -0.00005 -0.00530 D101 -0.00106 0.00000 0.00003 0.00000 0.00003 -0.00103 D102 -3.14105 -0.00000 -0.00001 -0.00000 -0.00001 -3.14106 D103 3.13790 0.00000 -0.00001 -0.00000 -0.00001 3.13789 D104 -0.00209 -0.00000 -0.00004 -0.00001 -0.00005 -0.00214 D105 0.00211 -0.00000 -0.00002 -0.00000 -0.00003 0.00208 D106 -3.14060 -0.00000 -0.00006 -0.00001 -0.00007 -3.14067 D107 -3.14109 0.00000 0.00001 0.00000 0.00002 -3.14107 D108 -0.00062 -0.00000 -0.00002 -0.00000 -0.00002 -0.00064 D109 0.00031 0.00000 0.00002 0.00000 0.00002 0.00033 D110 3.14085 -0.00000 -0.00004 -0.00000 -0.00004 3.14081 D111 -3.14016 0.00000 0.00006 0.00000 0.00006 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003180 0.000006 NO RMS Displacement 0.000596 0.000004 NO Predicted change in Energy=-1.929067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647112 5.300879 7.296938 2 9 0 -1.111868 7.920716 3.842958 3 9 0 3.888448 9.620357 3.883615 4 8 0 3.115378 5.624545 4.903768 5 1 0 3.257325 5.387637 3.965635 6 7 0 5.255950 7.457498 0.950089 7 7 0 4.349380 6.053443 2.457863 8 7 0 4.951159 7.088752 3.081980 9 7 0 2.054280 7.542683 8.479322 10 7 0 -0.391046 9.413549 15.446472 11 6 0 4.555407 6.320519 1.180822 12 6 0 5.483184 7.915052 2.169655 13 6 0 4.939559 7.173812 4.534385 14 6 0 3.539872 6.927066 5.063272 15 6 0 2.419469 8.005355 4.927442 16 6 0 1.063624 7.509054 4.595405 17 6 0 0.117086 8.359704 4.155137 18 6 0 0.345416 9.791054 4.256678 19 6 0 1.633003 10.179811 4.202768 20 6 0 2.658616 9.344411 4.365314 21 6 0 3.075573 7.577853 6.296615 22 6 0 2.296350 6.917802 7.364848 23 6 0 1.009286 5.522501 8.872373 24 6 0 1.323849 6.764991 9.351223 25 6 0 0.953318 7.318353 10.667580 26 6 0 0.295507 6.536191 11.626482 27 6 0 -0.053472 7.070180 12.856541 28 6 0 0.257711 8.404767 13.144161 29 6 0 0.917863 9.195840 12.197774 30 6 0 1.261174 8.651123 10.969447 31 6 0 -0.101684 8.963504 14.419454 32 1 0 4.187310 5.673278 0.398040 33 1 0 6.010931 8.818900 2.437505 34 1 0 0.834635 6.458239 4.722800 35 1 0 -0.486111 10.426941 4.555396 36 1 0 3.702751 8.371928 6.689559 37 1 0 0.445424 4.733715 9.348330 38 1 0 0.055895 5.499237 11.418141 39 1 0 -0.562055 6.461417 13.595425 40 1 0 1.156565 10.228251 12.427332 41 1 0 1.771908 9.254364 10.228539 42 1 0 5.326006 8.148793 4.820216 43 1 0 5.584910 6.391934 4.943700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138629 0.000000 3 F 5.944094 5.281438 0.000000 4 O 2.826274 4.926188 4.195815 0.000000 5 H 3.701066 5.051870 4.280299 0.977940 0.000000 6 N 7.612964 7.009449 3.892762 4.855239 4.168015 7 N 5.593322 5.935522 3.868863 2.772934 1.977184 8 N 5.646157 6.166973 2.860244 2.972020 2.558068 9 N 2.567002 5.627014 5.366696 4.194016 5.144405 10 N 9.353237 11.721335 12.331120 11.738832 12.701503 11 C 6.848703 6.462632 4.317274 4.051962 3.210993 12 C 6.916529 6.804020 2.896361 4.281156 3.816781 13 C 4.688260 6.136425 2.741153 2.421633 2.518691 14 C 3.349073 4.910723 2.960897 1.379202 1.911669 15 C 3.677667 3.695080 2.419857 2.480545 2.911961 16 C 3.537623 2.338463 3.597760 2.802883 3.115982 17 C 4.644169 1.341825 3.985742 4.126899 4.327839 18 C 5.576672 2.406866 3.566706 5.044920 5.287154 19 C 5.777375 3.573135 2.345608 4.841414 5.065529 20 C 5.095852 4.064027 1.349321 3.786287 4.021723 21 C 2.868058 4.865455 3.264223 2.399379 3.203677 22 C 1.743720 5.002550 4.685890 2.898316 3.849613 23 C 1.714040 5.962026 7.068925 4.493980 5.398883 24 C 2.543266 6.132651 6.680196 4.928493 5.885574 25 C 3.989082 7.155649 7.741860 6.384749 7.345214 26 C 4.700828 8.029998 9.075974 7.346949 8.293378 27 C 6.077137 9.115278 10.126970 8.682054 9.635378 28 C 6.764212 9.413949 10.020859 9.154232 10.116624 29 C 6.302437 8.691876 8.839108 8.413426 9.367155 30 C 4.986020 7.546633 7.619121 7.027852 7.980497 31 C 8.197764 10.675680 11.285234 10.585197 11.547817 32 H 7.361120 6.708183 5.274275 4.631739 3.697865 33 H 7.418455 7.315484 2.690447 4.966949 4.657370 34 H 2.936969 2.588790 4.475376 2.435074 2.754799 35 H 6.192189 2.679609 4.498736 6.012910 6.305213 36 H 3.745117 5.611353 3.076748 3.328989 4.064992 37 H 2.444164 6.549142 8.099185 5.260833 6.108011 38 H 4.422175 8.038074 9.404317 7.198138 8.111809 39 H 6.774821 9.876360 11.140249 9.474638 10.415062 40 H 7.130257 9.173984 8.990429 9.035212 9.972213 41 H 4.923403 7.132351 6.698639 6.582832 7.508795 42 H 5.270581 6.515618 2.260375 3.356439 3.554396 43 H 4.715335 6.956698 3.797957 2.586323 2.717145 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350380 0.000000 9 N 8.182133 6.613871 6.142415 0.000000 10 N 15.679918 14.229052 13.668376 7.617148 0.000000 11 C 1.355257 1.320838 2.088350 7.811366 15.412431 12 C 1.322246 2.198673 1.340954 7.190823 14.595408 13 C 3.609400 2.432177 1.454940 4.901370 12.349308 14 C 4.488269 2.864729 2.437907 3.775628 11.377415 15 C 4.915803 3.692335 3.264253 3.600455 10.978706 16 C 5.555771 4.181397 4.192856 4.008409 11.112552 17 C 6.123254 5.109979 5.112264 4.808204 11.351786 18 C 6.363361 5.765171 5.467652 5.079972 11.220356 19 C 5.578231 5.239304 4.671293 5.041908 11.450101 20 C 4.687254 4.162634 3.462758 4.531723 11.493359 21 C 5.775281 4.322317 3.753787 2.410080 9.955256 22 C 7.085171 5.388928 5.041844 1.300433 8.874880 23 C 9.194616 7.251487 7.177754 2.308167 7.766593 24 C 9.301615 7.561649 7.250214 1.377877 6.863512 25 C 10.628342 8.974000 8.577691 2.459861 5.388411 26 C 11.808479 10.036459 9.746227 3.743117 4.831445 27 C 13.042376 11.338049 10.981289 4.881180 3.509000 28 C 13.212687 11.681927 11.180690 5.072629 2.595990 29 C 12.179953 10.794249 10.188473 4.225074 3.509228 30 C 10.852213 9.419767 8.846984 2.838728 4.832689 31 C 14.573815 13.090457 12.553256 6.477042 1.158032 32 H 2.151788 2.100872 3.128988 8.564556 16.168064 33 H 2.153095 3.226286 2.128820 7.333988 14.511105 34 H 5.897449 4.200861 4.476116 4.095731 11.190768 35 H 7.401830 6.849021 6.548157 5.492698 10.938535 36 H 6.015824 4.868342 4.027368 2.570672 9.722534 37 H 10.054383 8.028766 8.069386 3.351700 7.732262 38 H 11.851391 9.951268 9.797027 4.099496 5.634629 39 H 13.955139 12.179241 11.887877 5.847124 3.488654 40 H 12.498365 11.270022 10.563664 4.858492 3.489133 41 H 10.072583 8.790487 8.116084 2.463604 5.650711 42 H 3.932008 3.305299 2.070184 4.945767 12.132667 43 H 4.146393 2.796515 2.086432 5.127396 12.455940 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481677 2.537107 0.000000 14 C 4.058649 3.622926 1.516485 0.000000 15 C 4.630126 4.123093 2.682687 1.560916 0.000000 16 C 5.026385 5.057827 3.890885 2.586391 1.481513 17 C 5.718699 5.738890 4.980604 3.820030 2.454177 18 C 6.263348 5.854205 5.294642 4.365498 2.817862 19 C 5.706728 4.907808 4.480995 3.867424 2.423209 20 C 4.783590 3.852554 3.153219 2.665955 1.471819 21 C 5.471941 4.789790 2.596757 1.469773 1.577296 22 C 6.610769 6.175795 3.881187 2.616044 2.671868 23 C 8.507160 8.406336 6.082105 4.783923 4.869872 24 C 8.797498 8.378402 6.036755 4.829446 4.723210 25 C 10.196534 9.648340 7.316220 6.184791 5.964122 26 C 11.282956 10.874044 8.501271 7.331741 7.179610 27 C 12.574823 12.065566 9.705635 8.582985 8.358264 28 C 12.881606 12.164915 9.877407 8.846296 8.505715 29 C 11.952926 11.092598 8.887640 7.932426 7.518630 30 C 10.587770 9.787926 7.557975 6.561078 6.185829 31 C 14.280590 13.503613 11.239738 10.244323 9.867753 32 H 1.080353 3.137429 4.463948 4.873967 5.392525 33 H 3.152731 1.080371 2.872466 4.071832 4.445250 34 H 5.138942 5.499988 4.171085 2.766592 2.224218 35 H 7.325801 6.901726 6.326229 5.358694 3.800644 36 H 5.939823 4.879366 2.758614 2.181506 2.210485 37 H 9.279984 9.329164 7.023203 5.722597 5.843349 38 H 11.212619 10.992093 8.604677 7.386552 7.348216 39 H 13.428725 13.007928 10.624392 9.478411 9.295545 40 H 12.381700 11.370596 9.270342 8.414710 7.923669 41 H 9.910424 8.972900 6.840036 5.934813 5.484614 42 H 4.145070 2.665485 1.087028 2.177606 2.912049 43 H 3.901824 3.166317 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416213 1.453000 0.000000 19 C 2.758859 2.369191 1.346075 0.000000 20 C 2.442433 2.733715 2.358429 1.332740 0.000000 21 C 2.635675 3.734951 4.063663 3.638047 2.650378 22 C 3.088529 4.138904 4.660735 4.591240 3.875162 23 C 4.716121 5.576563 6.321860 6.624558 6.135215 24 C 4.820699 5.567647 6.005729 6.185722 5.770121 25 C 6.076170 6.647978 6.898077 7.102374 6.836045 26 C 7.139503 7.692726 8.056714 8.377135 8.136028 27 C 8.347866 8.798090 9.028837 9.348892 9.199374 28 C 8.633250 8.990236 8.995378 9.219040 9.149613 29 C 7.788613 8.125538 7.983920 8.087010 8.024944 30 C 6.478561 6.915828 6.870176 6.947164 6.785873 31 C 9.999265 10.284388 10.206211 10.434041 10.433124 32 H 5.544850 6.156248 6.826809 6.427230 5.617240 33 H 5.554105 6.156178 6.029307 4.912687 3.902643 34 H 1.082994 2.110139 3.400626 3.841604 3.432884 35 H 3.304140 2.190325 1.088586 2.162420 3.331262 36 H 3.477790 4.390949 4.382297 3.706268 2.727280 37 H 5.538498 6.342306 7.177158 7.585981 7.140531 38 H 7.183634 7.806231 8.354045 8.743949 8.444045 39 H 9.205473 9.653174 9.956013 10.337637 10.192121 40 H 8.291064 8.544073 8.222450 8.238494 8.248240 41 H 5.939695 6.358071 6.163282 6.098005 5.930580 42 H 4.315983 5.255441 5.274550 4.259642 2.958278 43 H 4.670256 5.864388 6.283177 5.523999 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865865 3.587787 2.539879 1.475229 0.000000 26 C 6.100927 4.723402 3.020293 2.507318 1.401423 27 C 7.285690 5.975246 4.404357 3.778546 2.422140 28 C 7.450706 6.306153 5.207734 4.267540 2.792421 29 C 6.488241 5.517867 4.955811 3.765197 2.422335 30 C 5.126335 4.131480 3.774843 2.485975 1.400777 31 C 8.831506 7.726767 6.621545 5.705486 4.230379 32 H 6.297345 7.325366 9.051900 9.463124 10.891668 33 H 5.004923 6.456857 8.791486 8.601556 9.775747 34 H 2.958417 3.054215 4.257354 4.664303 6.007852 35 H 4.882083 5.286698 6.702689 6.299666 7.006716 36 H 1.085501 2.132712 4.487612 3.914827 4.949147 37 H 4.931508 3.482867 1.080120 2.213079 2.945968 38 H 6.298344 4.843671 2.718535 2.735323 2.162843 39 H 8.231124 6.870142 5.065363 4.654251 3.406314 40 H 6.949308 6.155235 5.899449 4.635148 3.406691 41 H 4.468810 3.733000 4.043214 2.677204 2.147321 42 H 2.751395 4.143586 6.476994 6.201789 7.348585 43 H 3.087646 4.117417 6.093170 6.141829 7.421098 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721599 2.455544 1.437958 2.455467 3.722568 32 H 11.915061 13.234417 13.614932 12.740936 11.365935 33 H 11.059572 12.181597 12.161559 11.015638 9.766390 34 H 6.925140 8.204934 8.662628 7.960943 6.634099 35 H 8.108583 8.964598 8.854904 7.867191 6.880885 36 H 6.273153 7.337262 7.316506 6.226946 4.935249 37 H 2.908844 4.244468 5.283956 5.315364 4.317355 38 H 1.084479 2.132796 3.385554 3.875008 3.404175 39 H 2.148893 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409078 2.155661 1.084226 2.150280 41 H 3.394476 3.874153 3.393443 2.147255 1.083371 42 H 8.615780 9.730606 9.748907 8.657736 7.388385 43 H 8.523976 9.739836 9.983892 9.069994 7.752951 31 32 33 34 35 31 C 0.000000 32 H 15.027345 0.000000 33 H 13.451843 4.168926 0.000000 34 H 10.058734 5.528124 6.131014 0.000000 35 H 9.979432 7.856321 7.020172 4.186046 0.000000 36 H 8.635679 6.862997 4.858749 3.969438 5.130720 37 H 6.626216 9.746393 9.768475 4.951867 7.500186 38 H 4.586268 11.770366 11.275391 6.808356 8.466009 39 H 2.674211 14.048082 13.162867 8.981883 9.871843 40 H 2.674196 13.215031 11.195882 8.583497 8.043956 41 H 4.599860 10.737647 8.880268 6.245795 6.217567 42 H 11.057528 5.194271 2.568166 4.799987 6.248263 43 H 11.346375 4.809655 3.514637 4.755871 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626568 2.240954 0.000000 39 H 8.338442 4.694442 2.459313 0.000000 40 H 6.546070 6.338446 4.959184 4.301992 0.000000 41 H 4.126891 4.792765 4.296607 4.958211 2.482295 42 H 2.485798 7.482423 8.850245 10.701439 8.920571 43 H 3.242056 6.968843 8.560683 10.613310 9.504331 41 42 43 41 H 0.000000 42 H 6.565353 0.000000 43 H 7.117725 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637785 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056714136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000974 0.000701 -0.000483 Rot= 1.000000 -0.000014 0.000006 0.000039 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2224 2138. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 -0.000000298 0.000000015 -0.000001081 2 9 -0.000000140 0.000001311 -0.000000267 3 9 -0.000000023 0.000001108 0.000000985 4 8 -0.000000177 0.000000425 -0.000000948 5 1 0.000000051 0.000001392 -0.000000821 6 7 0.000000054 0.000002211 -0.000000536 7 7 0.000000536 0.000002519 -0.000000577 8 7 -0.000000156 0.000001548 -0.000000003 9 7 -0.000000447 -0.000000340 0.000000440 10 7 -0.000000623 -0.000003586 0.000001023 11 6 0.000000487 0.000002466 -0.000001102 12 6 0.000000526 0.000001838 0.000001102 13 6 0.000000396 0.000000822 0.000000332 14 6 0.000000963 0.000001049 0.000000200 15 6 -0.000000156 0.000000625 -0.000000508 16 6 0.000000403 0.000000707 0.000000005 17 6 0.000000287 0.000001814 0.000000713 18 6 0.000000160 0.000000724 0.000000908 19 6 0.000000224 0.000002044 0.000001101 20 6 0.000000847 0.000000604 0.000000921 21 6 -0.000000039 0.000000242 0.000000529 22 6 0.000000164 -0.000000600 -0.000000520 23 6 -0.000000232 -0.000000990 -0.000000620 24 6 0.000000141 -0.000000986 -0.000000563 25 6 -0.000000174 -0.000001623 -0.000000308 26 6 -0.000000333 -0.000002243 -0.000000230 27 6 -0.000000200 -0.000002493 -0.000000340 28 6 -0.000000549 -0.000002383 0.000000680 29 6 -0.000000602 -0.000002423 0.000000957 30 6 -0.000000351 -0.000001539 0.000000383 31 6 -0.000000053 -0.000003632 -0.000000927 32 1 0.000000412 0.000002795 -0.000000698 33 1 0.000000344 0.000001813 0.000000773 34 1 0.000000090 0.000001092 -0.000000595 35 1 0.000000136 0.000001308 0.000000765 36 1 -0.000000124 0.000000249 0.000000257 37 1 -0.000000254 -0.000001078 -0.000001467 38 1 -0.000000508 -0.000001829 -0.000001108 39 1 -0.000000549 -0.000002906 -0.000000836 40 1 -0.000000217 -0.000002458 0.000000983 41 1 -0.000000177 -0.000001457 0.000000774 42 1 0.000000091 0.000000819 0.000000419 43 1 0.000000071 0.000001026 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001070 RMS 0.000000197 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 99 116 117 118 120 122 123 128 129 130 132 136 146 153 158 169 173 178 179 180 DE= -1.86D-08 DEPred=-1.93D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00008 0.00015 0.00224 0.00283 0.00628 Eigenvalues --- 0.00920 0.01198 0.01371 0.01639 0.01706 Eigenvalues --- 0.01774 0.01831 0.01870 0.01982 0.01989 Eigenvalues --- 0.02081 0.02112 0.02150 0.02172 0.02187 Eigenvalues --- 0.02203 0.02206 0.02218 0.02251 0.02351 Eigenvalues --- 0.02473 0.02541 0.02632 0.02910 0.03039 Eigenvalues --- 0.03277 0.03554 0.03686 0.05074 0.05440 Eigenvalues --- 0.05825 0.05882 0.06468 0.06608 0.06883 Eigenvalues --- 0.07351 0.07450 0.08885 0.09317 0.11511 Eigenvalues --- 0.12815 0.13724 0.14720 0.15012 0.15333 Eigenvalues --- 0.15528 0.15797 0.15868 0.16001 0.16086 Eigenvalues --- 0.16441 0.17222 0.18065 0.19041 0.20609 Eigenvalues --- 0.21556 0.22211 0.22332 0.22565 0.23211 Eigenvalues --- 0.23891 0.23992 0.24341 0.24828 0.25176 Eigenvalues --- 0.25495 0.25880 0.27031 0.27667 0.28616 Eigenvalues --- 0.29550 0.29914 0.30840 0.31838 0.32437 Eigenvalues --- 0.32589 0.33330 0.34055 0.34318 0.34828 Eigenvalues --- 0.34955 0.35020 0.35182 0.35421 0.35464 Eigenvalues --- 0.35507 0.35594 0.35780 0.35912 0.35944 Eigenvalues --- 0.36163 0.36385 0.36927 0.40192 0.41705 Eigenvalues --- 0.42412 0.42601 0.44689 0.45907 0.46224 Eigenvalues --- 0.46747 0.47978 0.48253 0.48989 0.49054 Eigenvalues --- 0.50303 0.51262 0.51735 0.52393 0.52921 Eigenvalues --- 0.54843 0.55738 0.56517 0.59958 0.61111 Eigenvalues --- 0.64284 0.67646 1.29317 Eigenvalue 1 is 7.80D-05 Eigenvector: D87 D88 D85 D86 D57 1 -0.38831 -0.38780 -0.36752 -0.36701 0.17901 D77 D78 D53 D55 D75 1 -0.16776 -0.16685 0.16439 0.15896 -0.15022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.18845008D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27938 -0.27938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046943 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 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 0.00001 -0.00000 0.00001 3.29516 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23906 R3 2.53568 0.00000 -0.00001 -0.00000 -0.00001 2.53567 R4 2.54985 -0.00000 0.00000 0.00001 0.00001 2.54986 R5 1.84804 -0.00000 -0.00001 0.00001 0.00001 1.84805 R6 2.60631 0.00000 0.00000 -0.00002 -0.00002 2.60629 R7 2.56106 -0.00000 0.00001 -0.00000 0.00000 2.56107 R8 2.49868 0.00000 0.00000 -0.00001 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00001 0.00001 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00001 -0.00000 2.60381 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 2.04161 R18 2.86574 0.00000 -0.00000 0.00001 0.00001 2.86575 R19 2.05419 -0.00000 0.00000 -0.00001 -0.00001 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00001 0.00006 0.00007 2.94978 R22 2.77747 0.00000 0.00001 -0.00003 -0.00002 2.77744 R23 2.79965 -0.00000 -0.00000 -0.00003 -0.00003 2.79963 R24 2.78134 -0.00000 0.00001 -0.00005 -0.00004 2.78130 R25 2.98066 0.00000 -0.00001 0.00004 0.00002 2.98068 R26 2.54474 0.00000 -0.00000 0.00002 0.00002 2.54475 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00001 -0.00002 -0.00003 2.74574 R29 2.54371 0.00000 0.00000 0.00004 0.00004 2.54376 R30 2.05713 0.00000 -0.00000 0.00001 0.00001 2.05714 R31 2.51851 0.00000 0.00001 0.00003 0.00003 2.51855 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79270 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00001 -0.00001 2.78777 R37 2.64830 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00001 0.00000 2.64709 R39 2.61846 -0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 0.00001 -0.00003 -0.00002 2.71733 R45 2.62078 -0.00000 0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 -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 0.00002 -0.00003 -0.00001 1.87029 A3 1.79478 -0.00000 0.00000 -0.00001 -0.00000 1.79477 A4 1.79499 0.00000 0.00001 -0.00000 0.00001 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00001 1.91217 A6 2.09745 0.00000 -0.00000 -0.00001 -0.00001 2.09744 A7 2.27353 -0.00000 0.00001 0.00001 0.00002 2.27355 A8 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 A9 1.99860 -0.00000 -0.00001 0.00001 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 0.00000 0.00001 -0.00001 0.00000 2.12499 A12 1.92421 0.00000 0.00000 0.00001 0.00001 1.92422 A13 2.21695 -0.00000 0.00000 -0.00001 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00001 0.00000 -0.00001 2.14200 A15 1.92410 0.00000 0.00001 -0.00001 -0.00000 1.92409 A16 1.88819 -0.00000 0.00000 0.00001 0.00001 1.88820 A17 1.90415 0.00000 -0.00000 0.00001 0.00001 1.90416 A18 1.96315 -0.00000 0.00001 -0.00001 -0.00001 1.96314 A19 1.87327 -0.00000 -0.00001 0.00000 -0.00001 1.87326 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00001 0.00002 0.00001 1.97950 A22 2.00580 -0.00000 0.00000 0.00001 0.00001 2.00581 A23 2.00202 -0.00000 -0.00000 0.00002 0.00002 2.00204 A24 2.11736 -0.00000 0.00000 -0.00005 -0.00004 2.11732 A25 2.10852 0.00000 0.00001 -0.00002 -0.00000 2.10851 A26 2.03196 0.00000 -0.00001 -0.00001 -0.00002 2.03193 A27 2.14730 -0.00000 -0.00001 0.00001 -0.00000 2.14730 A28 1.94753 0.00000 -0.00000 0.00003 0.00003 1.94756 A29 2.07651 -0.00000 0.00004 -0.00006 -0.00003 2.07649 A30 2.10660 -0.00000 -0.00002 0.00003 0.00002 2.10661 A31 2.10011 -0.00000 0.00001 -0.00001 -0.00001 2.10010 A32 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A33 2.09759 0.00000 -0.00001 0.00001 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 0.00001 0.00000 2.10968 A35 2.07426 -0.00000 0.00001 -0.00001 -0.00000 2.07426 A36 2.08171 0.00000 -0.00001 0.00001 0.00000 2.08172 A37 2.01753 0.00000 0.00000 0.00009 0.00009 2.01762 A38 2.06528 0.00000 0.00000 -0.00005 -0.00005 2.06523 A39 2.18090 -0.00000 -0.00001 -0.00002 -0.00003 2.18087 A40 2.15340 -0.00000 -0.00001 -0.00012 -0.00012 2.15327 A41 2.06065 -0.00000 -0.00001 -0.00003 -0.00004 2.06062 A42 2.12901 -0.00000 0.00001 -0.00005 -0.00005 2.12897 A43 2.08498 0.00000 0.00000 0.00009 0.00010 2.08508 A44 2.18385 0.00000 0.00001 -0.00001 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 0.00001 0.00001 2.03215 A46 2.12844 0.00000 0.00004 -0.00006 -0.00002 2.12842 A47 1.93510 -0.00000 -0.00002 0.00000 -0.00002 1.93508 A48 1.94949 0.00000 -0.00002 0.00002 -0.00000 1.94949 A49 1.99286 -0.00000 -0.00001 0.00002 0.00001 1.99287 A50 2.19238 -0.00000 0.00002 -0.00003 -0.00001 2.19237 A51 2.09787 0.00000 -0.00001 0.00001 0.00001 2.09788 A52 1.93215 -0.00000 -0.00001 0.00000 -0.00000 1.93215 A53 2.10001 -0.00000 0.00001 0.00001 0.00002 2.10003 A54 2.25102 0.00000 -0.00000 -0.00001 -0.00002 2.25101 A55 1.99650 0.00000 0.00000 0.00000 0.00001 1.99651 A56 2.07839 0.00000 -0.00001 0.00000 -0.00001 2.07838 A57 2.20828 -0.00000 0.00000 -0.00001 -0.00000 2.20828 A58 2.11658 -0.00000 0.00000 -0.00001 -0.00000 2.11658 A59 2.08746 0.00000 -0.00001 0.00000 -0.00001 2.08746 A60 2.07914 0.00000 0.00000 0.00001 0.00001 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00001 2.10661 A62 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 A63 2.07531 0.00000 0.00000 0.00001 0.00001 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00001 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10252 A73 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10617 A74 2.07832 0.00000 0.00000 -0.00001 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00001 0.00001 2.09870 A76 3.14168 -0.00000 -0.00003 -0.00001 -0.00004 3.14164 A77 3.14163 0.00000 -0.00003 0.00004 0.00001 3.14164 D1 0.00861 -0.00000 -0.00002 0.00001 -0.00002 0.00859 D2 3.13766 -0.00000 -0.00001 -0.00000 -0.00002 3.13764 D3 -0.00906 0.00000 0.00001 0.00000 0.00001 -0.00904 D4 3.13170 0.00000 -0.00003 -0.00003 -0.00006 3.13164 D5 -0.89804 0.00000 0.00007 -0.00010 -0.00004 -0.89807 D6 1.64440 -0.00000 0.00006 -0.00015 -0.00008 1.64432 D7 2.86395 -0.00000 0.00005 -0.00013 -0.00008 2.86388 D8 -0.00674 0.00000 0.00000 0.00001 0.00001 -0.00673 D9 3.13456 0.00000 -0.00004 0.00006 0.00001 3.13458 D10 0.00551 -0.00000 -0.00001 -0.00000 -0.00001 0.00550 D11 -3.13134 -0.00000 0.00002 0.00000 0.00002 -3.13132 D12 -0.00130 -0.00000 -0.00001 0.00001 -0.00001 -0.00131 D13 3.13373 0.00000 0.00001 0.00006 0.00007 3.13380 D14 0.00508 -0.00000 0.00001 -0.00001 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00005 -0.00006 -0.00001 -3.13624 D16 -0.00283 0.00000 0.00002 -0.00000 0.00001 -0.00282 D17 3.13427 0.00000 -0.00001 -0.00001 -0.00002 3.13425 D18 -3.13699 0.00000 -0.00001 -0.00006 -0.00007 -3.13706 D19 0.00011 -0.00000 -0.00004 -0.00007 -0.00011 0.00000 D20 -0.82767 -0.00000 -0.00009 0.00010 0.00001 -0.82766 D21 -2.98095 0.00000 -0.00010 0.00012 0.00002 -2.98093 D22 1.22527 0.00000 -0.00010 0.00011 0.00001 1.22528 D23 2.30582 0.00000 -0.00006 0.00017 0.00011 2.30592 D24 0.15254 0.00000 -0.00007 0.00019 0.00011 0.15265 D25 -1.92443 0.00000 -0.00007 0.00018 0.00010 -1.92433 D26 -0.00558 0.00000 0.00003 -0.00001 0.00002 -0.00556 D27 -3.13537 0.00000 0.00002 -0.00001 0.00002 -3.13535 D28 -0.00170 -0.00000 -0.00002 0.00002 -0.00001 -0.00171 D29 -3.13784 -0.00000 -0.00000 0.00003 0.00002 -3.13782 D30 1.20780 0.00000 0.00001 0.00006 0.00007 1.20787 D31 -1.29199 0.00000 0.00001 0.00008 0.00009 -1.29190 D32 -2.59607 0.00000 0.00002 0.00010 0.00012 -2.59595 D33 -2.96639 0.00000 0.00002 0.00005 0.00007 -2.96632 D34 0.81700 0.00000 0.00002 0.00007 0.00009 0.81710 D35 -0.48707 0.00000 0.00003 0.00009 0.00012 -0.48695 D36 -0.86412 -0.00000 0.00002 0.00004 0.00006 -0.86405 D37 2.91928 -0.00000 0.00002 0.00007 0.00009 2.91936 D38 1.61520 -0.00000 0.00003 0.00009 0.00011 1.61531 D39 -0.03993 0.00000 -0.00006 0.00010 0.00004 -0.03988 D40 -2.56012 0.00000 -0.00002 0.00005 0.00003 -2.56009 D41 2.45096 0.00000 -0.00006 0.00008 0.00002 2.45098 D42 -0.06923 0.00000 -0.00003 0.00003 0.00000 -0.06923 D43 0.07405 0.00000 0.00005 -0.00006 -0.00001 0.07404 D44 2.66946 0.00000 0.00002 -0.00002 0.00001 2.66946 D45 -2.39735 -0.00000 0.00004 -0.00010 -0.00006 -2.39741 D46 0.19805 -0.00000 0.00002 -0.00006 -0.00004 0.19801 D47 -2.87007 0.00000 0.00004 0.00009 0.00013 -2.86995 D48 0.28660 0.00000 0.00003 0.00012 0.00015 0.28674 D49 -0.28107 0.00000 0.00000 0.00013 0.00013 -0.28093 D50 2.87561 -0.00000 -0.00000 0.00016 0.00016 2.87576 D51 2.29942 -0.00000 0.00003 0.00015 0.00017 2.29960 D52 -0.82709 -0.00000 0.00002 0.00018 0.00020 -0.82689 D53 0.06213 0.00000 -0.00007 -0.00019 -0.00026 0.06187 D54 3.06653 0.00000 -0.00006 -0.00008 -0.00014 3.06639 D55 -2.48426 0.00000 -0.00003 -0.00022 -0.00026 -2.48452 D56 0.52014 -0.00000 -0.00002 -0.00012 -0.00014 0.52000 D57 1.22941 0.00000 -0.00008 -0.00021 -0.00028 1.22913 D58 -2.04938 -0.00000 -0.00006 -0.00010 -0.00016 -2.04954 D59 -0.20651 0.00000 -0.00003 -0.00001 -0.00004 -0.20655 D60 -2.55851 0.00000 -0.00002 0.00002 -0.00000 -2.55852 D61 2.32194 0.00000 -0.00000 0.00001 0.00000 2.32194 D62 -0.03007 0.00000 0.00001 0.00003 0.00005 -0.03003 D63 3.13396 -0.00000 0.00001 -0.00002 -0.00002 3.13394 D64 -0.21001 0.00000 -0.00002 0.00000 -0.00001 -0.21002 D65 -0.02282 -0.00000 0.00002 -0.00005 -0.00004 -0.02285 D66 2.91640 0.00000 -0.00001 -0.00003 -0.00003 2.91636 D67 -2.83375 0.00000 0.00002 -0.00009 -0.00006 -2.83381 D68 0.50802 -0.00000 0.00004 -0.00016 -0.00012 0.50789 D69 0.50609 -0.00000 0.00004 -0.00011 -0.00007 0.50602 D70 -2.43533 -0.00000 0.00007 -0.00019 -0.00013 -2.43545 D71 -0.27035 0.00000 -0.00006 0.00011 0.00005 -0.27031 D72 2.65604 0.00000 -0.00008 0.00019 0.00011 2.65614 D73 2.74674 -0.00000 0.00006 0.00012 0.00018 2.74692 D74 -0.25209 0.00000 0.00005 0.00001 0.00006 -0.25203 D75 -0.11267 -0.00000 -0.00008 0.00034 0.00026 -0.11241 D76 3.01568 -0.00000 -0.00007 0.00033 0.00026 3.01594 D77 1.20689 -0.00000 -0.00005 0.00033 0.00028 1.20717 D78 -1.94794 -0.00000 -0.00004 0.00032 0.00028 -1.94766 D79 -2.72997 -0.00000 -0.00006 0.00029 0.00023 -2.72974 D80 0.39838 -0.00000 -0.00005 0.00028 0.00023 0.39861 D81 0.00814 -0.00000 0.00001 -0.00001 -0.00001 0.00814 D82 -3.13938 -0.00000 -0.00002 -0.00002 -0.00004 -3.13942 D83 -3.13252 0.00000 0.00005 0.00002 0.00007 -3.13245 D84 0.00314 0.00000 0.00003 0.00001 0.00004 0.00318 D85 -3.06045 -0.00000 0.00022 0.00030 0.00052 -3.05992 D86 0.08246 0.00000 0.00023 0.00029 0.00053 0.08299 D87 0.08732 0.00000 0.00025 0.00031 0.00056 0.08788 D88 -3.05295 0.00000 0.00026 0.00030 0.00056 -3.05239 D89 -3.13546 0.00000 0.00002 0.00001 0.00003 -3.13543 D90 0.01175 -0.00000 0.00003 0.00004 0.00007 0.01182 D91 0.00482 -0.00000 0.00001 0.00002 0.00003 0.00485 D92 -3.13116 -0.00000 0.00002 0.00005 0.00007 -3.13109 D93 3.13656 -0.00000 -0.00002 -0.00002 -0.00003 3.13652 D94 -0.00393 -0.00000 0.00000 -0.00002 -0.00002 -0.00395 D95 -0.00374 0.00000 -0.00001 -0.00003 -0.00003 -0.00378 D96 3.13895 -0.00000 0.00001 -0.00003 -0.00002 3.13893 D97 -0.00246 0.00000 -0.00001 -0.00000 -0.00001 -0.00247 D98 -3.14136 -0.00000 0.00000 0.00001 0.00001 -3.14135 D99 3.13360 0.00000 -0.00002 -0.00003 -0.00005 3.13355 D100 -0.00530 0.00000 -0.00001 -0.00002 -0.00003 -0.00533 D101 -0.00103 -0.00000 0.00001 -0.00002 -0.00001 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00001 0.00001 -3.14105 D103 3.13789 0.00000 -0.00000 -0.00003 -0.00003 3.13786 D104 -0.00214 0.00000 -0.00001 0.00000 -0.00001 -0.00215 D105 0.00208 -0.00000 -0.00001 0.00001 0.00001 0.00209 D106 -3.14067 0.00000 -0.00002 0.00003 0.00001 -3.14066 D107 -3.14107 -0.00000 0.00000 -0.00001 -0.00001 -3.14108 D108 -0.00064 0.00000 -0.00001 0.00000 -0.00001 -0.00065 D109 0.00033 -0.00000 0.00001 0.00001 0.00001 0.00035 D110 3.14081 0.00000 -0.00001 0.00001 0.00000 3.14081 D111 -3.14009 -0.00000 0.00002 -0.00001 0.00001 -3.14008 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002563 0.000006 NO RMS Displacement 0.000469 0.000004 NO Predicted change in Energy=-1.751409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647394 5.300663 7.297077 2 9 0 -1.111763 7.921171 3.843278 3 9 0 3.888840 9.620250 3.884046 4 8 0 3.115252 5.624430 4.903703 5 1 0 3.257046 5.387612 3.965520 6 7 0 5.255714 7.457635 0.949982 7 7 0 4.348996 6.053564 2.457654 8 7 0 4.950997 7.088691 3.081857 9 7 0 2.054399 7.542564 8.479356 10 7 0 -0.391586 9.413738 15.446168 11 6 0 4.554985 6.320750 1.180630 12 6 0 5.483115 7.914997 2.169588 13 6 0 4.939575 7.173524 4.534275 14 6 0 3.539912 6.926877 5.063280 15 6 0 2.419617 8.005352 4.927603 16 6 0 1.063698 7.509226 4.595672 17 6 0 0.117262 8.359994 4.155385 18 6 0 0.345801 9.791300 4.256822 19 6 0 1.633435 10.179986 4.202930 20 6 0 2.658902 9.344390 4.365542 21 6 0 3.075793 7.577640 6.296688 22 6 0 2.296550 6.917625 7.364932 23 6 0 1.009505 5.522337 8.872478 24 6 0 1.323980 6.764873 9.351266 25 6 0 0.953336 7.318300 10.667559 26 6 0 0.296089 6.535974 11.626711 27 6 0 -0.053037 7.070041 12.856694 28 6 0 0.257438 8.404861 13.143985 29 6 0 0.917044 9.196091 12.197351 30 6 0 1.260511 8.651302 10.969103 31 6 0 -0.102099 8.963670 14.419193 32 1 0 4.186728 5.673665 0.397795 33 1 0 6.011025 8.818729 2.437508 34 1 0 0.834547 6.458460 4.723171 35 1 0 -0.485686 10.427302 4.555421 36 1 0 3.703094 8.371614 6.689640 37 1 0 0.445615 4.733579 9.348451 38 1 0 0.057075 5.498829 11.418630 39 1 0 -0.561176 6.461146 13.595777 40 1 0 1.155209 10.228682 12.426655 41 1 0 1.770829 9.254658 10.228000 42 1 0 5.326174 8.148409 4.820221 43 1 0 5.584866 6.391498 4.943402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138943 0.000000 3 F 5.944047 5.281531 0.000000 4 O 2.826247 4.926172 4.195798 0.000000 5 H 3.701055 5.051767 4.280306 0.977944 0.000000 6 N 7.613023 7.009336 3.892811 4.855320 4.168110 7 N 5.593347 5.935302 3.868796 2.772984 1.977248 8 N 5.646142 6.166834 2.860153 2.972061 2.558125 9 N 2.567012 5.626823 5.366454 4.194036 5.144403 10 N 9.353208 11.720642 12.330749 11.738839 12.701475 11 C 6.848765 6.462436 4.317280 4.052032 3.211076 12 C 6.916548 6.803947 2.896371 4.281222 3.816861 13 C 4.688191 6.136379 2.741041 2.421637 2.518703 14 C 3.349036 4.910713 2.960845 1.379191 1.911655 15 C 3.677781 3.695063 2.419819 2.480578 2.911949 16 C 3.537802 2.338466 3.597814 2.802894 3.115945 17 C 4.644463 1.341820 3.985809 4.126891 4.327741 18 C 5.577017 2.406844 3.566700 5.044910 5.287028 19 C 5.777692 3.573193 2.345601 4.841482 5.065503 20 C 5.095956 4.064016 1.349328 3.786288 4.021677 21 C 2.868053 4.865476 3.264068 2.399374 3.203657 22 C 1.743724 5.002574 4.685738 2.898323 3.849609 23 C 1.714039 5.962133 7.068799 4.493970 5.398872 24 C 2.543265 6.132519 6.679983 4.928497 5.885562 25 C 3.989075 7.155340 7.741589 6.384756 7.345199 26 C 4.700824 8.030108 9.075764 7.346933 8.293361 27 C 6.077130 9.115206 10.126716 8.682046 9.635361 28 C 6.764196 9.413385 10.020515 9.154242 10.116602 29 C 6.302416 8.690915 8.838695 8.413452 9.367131 30 C 4.986003 7.545737 7.618727 7.027880 7.980475 31 C 8.197737 10.675027 11.284858 10.585199 11.547784 32 H 7.361212 6.707954 5.274297 4.631813 3.697945 33 H 7.418455 7.315457 2.690460 4.967008 4.657444 34 H 2.937040 2.588795 4.475462 2.435120 2.754859 35 H 6.192667 2.679517 4.498729 6.012955 6.305116 36 H 3.745079 5.611375 3.076517 3.328987 4.064979 37 H 2.444175 6.549282 8.099079 5.260833 6.108015 38 H 4.422169 8.038649 9.404174 7.198089 8.111783 39 H 6.774816 9.876541 11.140032 9.474617 10.415044 40 H 7.130230 9.172684 8.989945 9.035249 9.972185 41 H 4.923374 7.131072 6.698162 6.582869 7.508763 42 H 5.270473 6.515604 2.260237 3.356429 3.554406 43 H 4.715230 6.956652 3.797838 2.586303 2.717128 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184917 1.350379 0.000000 9 N 8.182121 6.613864 6.142416 0.000000 10 N 15.679852 14.229033 13.668402 7.617126 0.000000 11 C 1.355259 1.320836 2.088354 7.811348 15.412356 12 C 1.322245 2.198668 1.340957 7.190825 14.595407 13 C 3.609407 2.432170 1.454938 4.901438 12.349463 14 C 4.488307 2.864713 2.437906 3.775631 11.377412 15 C 4.915781 3.692239 3.264189 3.600348 10.978462 16 C 5.555782 4.181299 4.192801 4.008192 11.112078 17 C 6.123115 5.109744 5.112109 4.808057 11.351259 18 C 6.363052 5.764829 5.467400 5.079952 11.219971 19 C 5.577972 5.239048 4.671095 5.041926 11.449814 20 C 4.687145 4.162450 3.462618 4.531607 11.493066 21 C 5.775268 4.322273 3.753745 2.410086 9.955247 22 C 7.085185 5.388926 5.041833 1.300433 8.874853 23 C 9.194651 7.251508 7.177751 2.308174 7.766560 24 C 9.301614 7.561651 7.250213 1.377875 6.863489 25 C 10.628319 8.973996 8.577697 2.459851 5.388393 26 C 11.808467 10.036453 9.746189 3.743090 4.831426 27 C 13.042349 11.338041 10.981264 4.881153 3.508975 28 C 13.212634 11.681914 11.180707 5.072612 2.595980 29 C 12.179885 10.794233 10.188530 4.225070 3.509230 30 C 10.852155 9.419753 8.847038 2.838732 4.832685 31 C 14.573742 13.090432 12.553268 6.477013 1.158033 32 H 2.151787 2.100874 3.128992 8.564533 16.167950 33 H 2.153093 3.226280 2.128820 7.333990 14.511123 34 H 5.897628 4.200936 4.476188 4.095392 11.190162 35 H 7.401472 6.848676 6.547918 5.492814 10.938214 36 H 6.015785 4.868291 4.027313 2.570720 9.722613 37 H 10.054443 8.028813 8.069400 3.351702 7.732201 38 H 11.851386 9.951252 9.796934 4.099449 5.634613 39 H 13.955119 12.179233 11.887825 5.847090 3.488625 40 H 12.498275 11.269999 10.563750 4.858492 3.489149 41 H 10.072504 8.790462 8.116171 2.463622 5.650719 42 H 3.932034 3.305295 2.070186 4.945789 12.132789 43 H 4.146371 2.796519 2.086437 5.127584 12.456324 11 12 13 14 15 11 C 0.000000 12 C 2.093104 0.000000 13 C 3.481676 2.537117 0.000000 14 C 4.058662 3.622965 1.516489 0.000000 15 C 4.630063 4.123085 2.682691 1.560954 0.000000 16 C 5.026338 5.057843 3.890872 2.586392 1.481498 17 C 5.718484 5.738796 4.980559 3.820029 2.454166 18 C 6.262979 5.853977 5.294572 4.365506 2.817849 19 C 5.706440 4.907615 4.480977 3.867502 2.423276 20 C 4.783429 3.852474 3.153188 2.665968 1.471799 21 C 5.471913 4.789777 2.596747 1.469760 1.577307 22 C 6.610778 6.175803 3.881196 2.616034 2.671866 23 C 8.507198 8.406351 6.082094 4.783898 4.869889 24 C 8.797495 8.378405 6.036797 4.829432 4.723135 25 C 10.196509 9.648339 7.316299 6.184781 5.963985 26 C 11.282957 10.874011 8.501240 7.331699 7.179589 27 C 12.574807 12.065536 9.705645 8.582953 8.358189 28 C 12.881548 12.164911 9.877535 8.846291 8.505502 29 C 11.952838 11.092620 8.887871 7.932448 7.518299 30 C 10.587692 9.787951 7.558197 6.561101 6.185507 31 C 14.280512 13.503598 11.239872 10.244310 9.867508 32 H 1.080353 3.137425 4.463947 4.873978 5.392458 33 H 3.152728 1.080371 2.872479 4.071877 4.445263 34 H 5.139087 5.500134 4.171121 2.766602 2.224211 35 H 7.325391 6.901482 6.326213 5.358762 3.800677 36 H 5.939777 4.879328 2.758605 2.181500 2.210484 37 H 9.280050 9.329196 7.023197 5.722579 5.843379 38 H 11.212644 10.992022 8.604519 7.386470 7.348312 39 H 13.428726 13.007880 10.624338 9.478361 9.295534 40 H 12.381579 11.370635 9.270657 8.414750 7.923239 41 H 9.910310 8.972946 6.840363 5.934859 5.484150 42 H 4.145080 2.665515 1.087025 2.177602 2.912056 43 H 3.901809 3.166299 1.093321 2.117271 3.552967 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416207 1.452982 0.000000 19 C 2.758950 2.369264 1.346099 0.000000 20 C 2.442430 2.733703 2.358386 1.332758 0.000000 21 C 2.635653 3.734991 4.063767 3.638189 2.650383 22 C 3.088482 4.138951 4.660877 4.591402 3.875155 23 C 4.716114 5.576680 6.322091 6.624776 6.135232 24 C 4.820527 5.567563 6.005785 6.185799 5.770040 25 C 6.075890 6.647748 6.897998 7.102338 6.835891 26 C 7.139465 7.692837 8.056977 8.377340 8.136010 27 C 8.347723 8.798055 9.028960 9.348988 9.199291 28 C 8.632837 8.989805 8.995092 9.218834 9.149361 29 C 7.787974 8.124772 7.983269 8.086533 8.024543 30 C 6.477939 6.915101 6.869570 6.946728 6.785490 31 C 9.998803 10.283886 10.205850 10.433769 10.432832 32 H 5.544797 6.156004 6.826399 6.426919 5.617071 33 H 5.554144 6.156133 6.029142 4.912538 3.902609 34 H 1.082994 2.110145 3.400615 3.841696 3.432894 35 H 3.304145 2.190283 1.088591 2.162427 3.331244 36 H 3.477762 4.390988 4.382412 3.706403 2.727281 37 H 5.538516 6.342447 7.177409 7.586214 7.140560 38 H 7.183853 7.806703 8.354649 8.744395 8.444163 39 H 9.205465 9.653337 9.956335 10.337875 10.192117 40 H 8.290242 8.543023 8.221473 8.237762 8.247704 41 H 5.938829 6.356993 6.162276 6.097259 5.930020 42 H 4.315980 5.255429 5.274526 4.259657 2.958284 43 H 4.670245 5.864353 6.283140 5.524015 4.196994 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889539 2.424048 0.000000 24 C 3.613846 2.216923 1.368221 0.000000 25 C 4.865860 3.587772 2.539873 1.475224 0.000000 26 C 6.100899 4.723374 3.020302 2.507311 1.401421 27 C 7.285665 5.975219 4.404357 3.778536 2.422134 28 C 7.450697 6.306132 5.207718 4.267527 2.792414 29 C 6.488251 5.517854 4.955784 3.765185 2.422330 30 C 5.126349 4.131471 3.774820 2.485968 1.400779 31 C 8.831487 7.726734 6.621517 5.705462 4.230361 32 H 6.297320 7.325381 9.051955 9.463123 10.891634 33 H 5.004913 6.456859 8.791486 8.601555 9.775747 34 H 2.958328 3.054044 4.257192 4.663978 6.007427 35 H 4.882286 5.286967 6.703078 6.299873 7.006776 36 H 1.085501 2.132714 4.487603 3.914850 4.949189 37 H 4.931509 3.482867 1.080121 2.213072 2.945947 38 H 6.298285 4.843624 2.718559 2.735308 2.162837 39 H 8.231088 6.870109 5.065369 4.654239 3.406306 40 H 6.949328 6.155225 5.899415 4.635135 3.406684 41 H 4.468840 3.732996 4.043176 2.677193 2.147321 42 H 2.751354 4.143549 6.476934 6.201781 7.348615 43 H 3.087679 4.117479 6.093193 6.141972 7.421320 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407562 1.400242 0.000000 29 C 2.790598 2.428144 1.399015 0.000000 30 C 2.416024 2.790842 2.407697 1.386852 0.000000 31 C 3.721588 2.455533 1.437947 2.455455 3.722554 32 H 11.915083 13.234411 13.614849 12.740794 11.365809 33 H 11.059517 12.181551 12.161566 11.015696 9.766448 34 H 6.924941 8.204635 8.662080 7.960200 6.633375 35 H 8.109053 8.964905 8.854712 7.866550 6.880312 36 H 6.273111 7.337245 7.316571 6.227095 4.935406 37 H 2.908857 4.244464 5.283918 5.315306 4.317304 38 H 1.084479 2.132805 3.385560 3.875009 3.404176 39 H 2.148889 1.084067 2.156913 3.408908 3.874887 40 H 3.874802 3.409077 2.155661 1.084226 2.150273 41 H 3.394480 3.874155 3.393446 2.147259 1.083372 42 H 8.615684 9.730554 9.748994 8.657950 7.388590 43 H 8.524004 9.739947 9.984221 9.070505 7.753439 31 32 33 34 35 31 C 0.000000 32 H 15.027235 0.000000 33 H 13.451843 4.168923 0.000000 34 H 10.058142 5.528282 6.131154 0.000000 35 H 9.979146 7.855849 7.019994 4.186032 0.000000 36 H 8.635741 6.862954 4.858712 3.969348 5.130948 37 H 6.626166 9.746483 9.768488 4.951737 7.500596 38 H 4.586266 11.770446 11.275273 6.808415 8.466880 39 H 2.674208 14.048112 13.162788 8.981714 9.872392 40 H 2.674189 13.214831 11.195980 8.582603 8.042905 41 H 4.599852 10.737458 8.880374 6.244877 6.216518 42 H 11.057625 5.194280 2.568204 4.800006 6.248296 43 H 11.346729 4.809638 3.514622 4.755892 7.299989 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.626438 2.241029 0.000000 39 H 8.338382 4.694453 2.459321 0.000000 40 H 6.546279 6.338376 4.959185 4.301993 0.000000 41 H 4.127154 4.792697 4.296603 4.958213 2.482297 42 H 2.485747 7.482365 8.850009 10.701314 8.920893 43 H 3.242109 6.968863 8.560485 10.613307 9.504994 41 42 43 41 H 0.000000 42 H 6.565694 0.000000 43 H 7.118394 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277943 0.0637805 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4156574098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000149 0.000216 -0.000130 Rot= 1.000000 -0.000005 0.000005 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2840 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 -0.000000041 0.000001735 0.000000006 2 9 -0.000003497 -0.000000523 -0.000000134 3 9 -0.000003308 0.000001728 0.000001101 4 8 -0.000000719 -0.000000115 -0.000007801 5 1 -0.000000356 0.000000831 0.000002112 6 7 -0.000000418 0.000000475 0.000001793 7 7 -0.000001316 -0.000001065 0.000001467 8 7 0.000003121 -0.000000729 -0.000005704 9 7 0.000000123 -0.000003268 -0.000001639 10 7 -0.000000002 -0.000002870 -0.000001141 11 6 0.000000693 0.000003404 -0.000001598 12 6 0.000000002 0.000006144 0.000004507 13 6 -0.000001499 -0.000000161 0.000001078 14 6 0.000003424 0.000010216 -0.000000201 15 6 -0.000005257 -0.000008326 0.000003578 16 6 -0.000002231 0.000004083 -0.000002117 17 6 0.000010749 0.000000675 -0.000000565 18 6 -0.000000443 0.000006130 0.000002595 19 6 -0.000004343 -0.000009149 0.000002697 20 6 0.000006517 0.000009915 -0.000001520 21 6 0.000000866 0.000001612 0.000003759 22 6 -0.000002155 -0.000001236 -0.000004189 23 6 -0.000000603 0.000000784 0.000000310 24 6 0.000000191 -0.000001965 -0.000000510 25 6 0.000000188 0.000000390 0.000001148 26 6 0.000000476 -0.000000590 -0.000000570 27 6 -0.000001159 -0.000005250 0.000000172 28 6 0.000001395 -0.000003733 -0.000005093 29 6 0.000001076 -0.000000068 0.000000448 30 6 -0.000001487 -0.000004670 -0.000001580 31 6 -0.000003307 -0.000002820 0.000008917 32 1 -0.000000230 0.000002717 -0.000000379 33 1 0.000001187 0.000001177 0.000000442 34 1 0.000000677 0.000000655 -0.000000647 35 1 0.000001800 0.000001209 0.000000562 36 1 0.000000818 0.000000700 -0.000000759 37 1 0.000000136 -0.000001099 -0.000002005 38 1 -0.000001005 -0.000002294 -0.000000557 39 1 -0.000000646 -0.000002327 -0.000000578 40 1 -0.000000390 -0.000002325 0.000001530 41 1 -0.000000341 -0.000001257 0.000001669 42 1 0.000001312 0.000000821 0.000000275 43 1 0.000000002 0.000000441 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010749 RMS 0.000003065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006995 RMS 0.000001626 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 2.89D-09 DEPred=-1.75D-10 R=-1.65D+01 Trust test=-1.65D+01 RLast= 1.54D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00015 0.00184 0.00245 0.00295 0.00615 Eigenvalues --- 0.00999 0.01159 0.01411 0.01623 0.01705 Eigenvalues --- 0.01814 0.01833 0.01906 0.01985 0.01997 Eigenvalues --- 0.02081 0.02095 0.02149 0.02171 0.02191 Eigenvalues --- 0.02205 0.02216 0.02244 0.02257 0.02334 Eigenvalues --- 0.02463 0.02543 0.02676 0.02905 0.03051 Eigenvalues --- 0.03263 0.03625 0.03726 0.05074 0.05434 Eigenvalues --- 0.05841 0.05878 0.06532 0.06714 0.06977 Eigenvalues --- 0.07433 0.08092 0.09058 0.10101 0.12022 Eigenvalues --- 0.12914 0.13761 0.14813 0.14971 0.15328 Eigenvalues --- 0.15496 0.15800 0.15902 0.16001 0.16088 Eigenvalues --- 0.16407 0.17198 0.18012 0.19117 0.20695 Eigenvalues --- 0.21560 0.22210 0.22390 0.22661 0.23212 Eigenvalues --- 0.23887 0.24004 0.24360 0.24810 0.25164 Eigenvalues --- 0.25497 0.25950 0.27025 0.27747 0.28718 Eigenvalues --- 0.29643 0.30198 0.30839 0.31949 0.32447 Eigenvalues --- 0.32670 0.33310 0.34165 0.34347 0.34939 Eigenvalues --- 0.35005 0.35075 0.35186 0.35416 0.35456 Eigenvalues --- 0.35516 0.35684 0.35783 0.35923 0.35981 Eigenvalues --- 0.36340 0.36472 0.36990 0.40274 0.41669 Eigenvalues --- 0.42258 0.42584 0.45190 0.45906 0.46276 Eigenvalues --- 0.46712 0.48008 0.48250 0.49024 0.49259 Eigenvalues --- 0.50278 0.51666 0.51884 0.52379 0.52901 Eigenvalues --- 0.55253 0.55741 0.56499 0.59999 0.60909 Eigenvalues --- 0.64307 0.67464 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.50630621D-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=T Rises=F RFO-DIIS coefs: 0.11838 1.00110 -0.11948 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039664 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 3.29516 -0.00000 -0.00000 -0.00000 -0.00001 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53567 0.00000 0.00001 0.00001 0.00001 2.53568 R4 2.54986 -0.00000 -0.00001 -0.00000 -0.00001 2.54985 R5 1.84805 -0.00000 -0.00001 0.00000 -0.00001 1.84804 R6 2.60629 0.00000 0.00002 0.00000 0.00002 2.60631 R7 2.56107 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00001 -0.00000 -0.00001 2.53404 R12 2.74943 -0.00000 0.00000 0.00000 0.00001 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86575 -0.00000 -0.00001 0.00000 -0.00001 2.86574 R19 2.05418 0.00000 0.00001 -0.00000 0.00001 2.05418 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94978 0.00000 -0.00006 -0.00001 -0.00007 2.94971 R22 2.77744 0.00000 0.00003 -0.00000 0.00003 2.77747 R23 2.79963 -0.00000 0.00002 0.00000 0.00003 2.79965 R24 2.78130 0.00000 0.00004 0.00000 0.00004 2.78133 R25 2.98068 -0.00000 -0.00003 0.00001 -0.00002 2.98066 R26 2.54475 -0.00000 -0.00001 -0.00000 -0.00001 2.54474 R27 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74574 -0.00000 0.00003 0.00001 0.00003 2.74577 R29 2.54376 -0.00000 -0.00004 -0.00000 -0.00004 2.54372 R30 2.05714 -0.00000 -0.00001 0.00000 -0.00001 2.05713 R31 2.51855 -0.00000 -0.00003 -0.00000 -0.00003 2.51852 R32 2.79270 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 0.00000 0.00001 0.00000 0.00001 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71733 0.00001 0.00002 -0.00000 0.00002 2.71734 R45 2.62077 0.00000 0.00001 -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 2.04727 A1 1.55365 0.00000 0.00001 -0.00000 0.00001 1.55365 A2 1.87029 0.00000 0.00002 -0.00001 0.00001 1.87030 A3 1.79477 0.00000 0.00001 -0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00001 1.79499 A5 1.91217 0.00000 0.00001 0.00000 0.00001 1.91218 A6 2.09744 -0.00000 0.00000 0.00001 0.00001 2.09745 A7 2.27355 -0.00000 -0.00001 -0.00001 -0.00002 2.27353 A8 1.94954 0.00000 0.00001 -0.00000 0.00001 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15960 0.00000 0.00000 0.00000 0.00001 2.15961 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00001 -0.00000 -0.00001 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14200 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92409 -0.00000 0.00001 -0.00000 0.00000 1.92410 A16 1.88820 0.00000 -0.00001 -0.00000 -0.00001 1.88819 A17 1.90416 -0.00000 -0.00001 0.00001 -0.00000 1.90415 A18 1.96314 0.00000 0.00001 -0.00000 0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00001 0.00001 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97950 -0.00000 -0.00001 0.00000 -0.00001 1.97949 A22 2.00581 -0.00000 -0.00001 -0.00001 -0.00002 2.00579 A23 2.00204 0.00000 -0.00002 -0.00000 -0.00002 2.00202 A24 2.11732 0.00001 0.00004 0.00000 0.00004 2.11736 A25 2.10851 0.00000 0.00001 -0.00000 0.00001 2.10852 A26 2.03193 -0.00000 0.00002 0.00001 0.00003 2.03196 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94756 -0.00000 -0.00003 -0.00000 -0.00003 1.94753 A29 2.07649 0.00000 0.00004 -0.00001 0.00003 2.07651 A30 2.10661 -0.00000 -0.00002 0.00000 -0.00002 2.10659 A31 2.10010 0.00000 0.00001 -0.00000 0.00001 2.10010 A32 2.08540 -0.00000 -0.00001 0.00000 -0.00001 2.08540 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 0.00000 -0.00000 2.10968 A35 2.07426 0.00000 0.00001 -0.00001 0.00000 2.07426 A36 2.08172 0.00000 -0.00001 0.00001 0.00000 2.08172 A37 2.01762 -0.00000 -0.00008 -0.00001 -0.00009 2.01753 A38 2.06523 0.00000 0.00004 0.00000 0.00005 2.06528 A39 2.18087 0.00000 0.00003 0.00001 0.00003 2.18090 A40 2.15327 0.00001 0.00011 0.00001 0.00012 2.15339 A41 2.06062 0.00000 0.00003 0.00001 0.00004 2.06065 A42 2.12897 0.00000 0.00004 -0.00000 0.00004 2.12901 A43 2.08508 -0.00001 -0.00008 -0.00001 -0.00009 2.08499 A44 2.18385 -0.00000 0.00000 -0.00001 -0.00000 2.18385 A45 2.03215 0.00000 -0.00001 -0.00000 -0.00001 2.03214 A46 2.12842 -0.00000 0.00003 -0.00001 0.00003 2.12844 A47 1.93508 0.00000 0.00001 0.00001 0.00001 1.93509 A48 1.94949 0.00000 -0.00001 0.00001 0.00000 1.94949 A49 1.99287 -0.00000 -0.00001 0.00000 -0.00001 1.99286 A50 2.19237 0.00000 0.00002 -0.00001 0.00001 2.19238 A51 2.09788 -0.00000 -0.00001 0.00000 -0.00001 2.09787 A52 1.93215 0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.10003 -0.00000 -0.00001 -0.00000 -0.00001 2.10001 A54 2.25101 0.00000 0.00001 0.00000 0.00001 2.25102 A55 1.99651 -0.00000 -0.00001 -0.00000 -0.00001 1.99650 A56 2.07838 0.00000 0.00000 0.00001 0.00001 2.07839 A57 2.20828 -0.00000 0.00000 -0.00001 -0.00000 2.20828 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00001 2.08746 A60 2.07915 -0.00000 -0.00001 -0.00000 -0.00001 2.07914 A61 2.10661 0.00000 0.00001 0.00000 0.00001 2.10661 A62 2.10124 0.00000 0.00001 -0.00000 0.00001 2.10124 A63 2.07533 -0.00000 -0.00001 0.00000 -0.00001 2.07531 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00001 -0.00000 0.00001 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00001 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00001 -0.00000 0.00001 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09870 -0.00000 -0.00001 0.00000 -0.00001 2.09869 A76 3.14164 0.00000 0.00002 0.00002 0.00003 3.14168 A77 3.14164 -0.00000 -0.00002 0.00001 -0.00001 3.14163 D1 0.00859 0.00000 0.00000 0.00001 0.00001 0.00861 D2 3.13764 -0.00000 0.00001 0.00000 0.00001 3.13765 D3 -0.00904 -0.00000 -0.00001 -0.00001 -0.00001 -0.00906 D4 3.13164 0.00000 0.00004 -0.00000 0.00004 3.13168 D5 -0.89807 -0.00000 0.00006 -0.00005 0.00002 -0.89806 D6 1.64432 0.00000 0.00010 -0.00005 0.00005 1.64437 D7 2.86388 -0.00000 0.00009 -0.00004 0.00005 2.86392 D8 -0.00673 -0.00000 -0.00001 -0.00000 -0.00001 -0.00674 D9 3.13458 -0.00000 -0.00003 0.00002 -0.00001 3.13457 D10 0.00550 0.00000 0.00001 0.00000 0.00001 0.00551 D11 -3.13132 -0.00000 -0.00001 -0.00001 -0.00002 -3.13134 D12 -0.00131 -0.00000 0.00000 0.00000 0.00001 -0.00130 D13 3.13380 -0.00000 -0.00006 -0.00000 -0.00006 3.13374 D14 0.00508 0.00000 0.00000 -0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00003 -0.00002 0.00001 -3.13623 D16 -0.00282 -0.00000 -0.00000 -0.00001 -0.00001 -0.00283 D17 3.13425 0.00000 0.00001 0.00001 0.00002 3.13427 D18 -3.13706 0.00000 0.00006 0.00000 0.00006 -3.13700 D19 0.00000 0.00000 0.00008 0.00001 0.00009 0.00010 D20 -0.82766 0.00000 -0.00005 0.00007 0.00002 -0.82763 D21 -2.98093 -0.00000 -0.00006 0.00008 0.00002 -2.98091 D22 1.22528 0.00000 -0.00005 0.00008 0.00003 1.22531 D23 2.30592 0.00000 -0.00012 0.00006 -0.00006 2.30587 D24 0.15265 -0.00000 -0.00013 0.00007 -0.00006 0.15259 D25 -1.92433 -0.00000 -0.00012 0.00007 -0.00005 -1.92437 D26 -0.00556 0.00000 -0.00000 -0.00001 -0.00001 -0.00557 D27 -3.13535 0.00000 -0.00000 0.00000 -0.00000 -3.13536 D28 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 D29 -3.13782 -0.00000 -0.00002 0.00000 -0.00002 -3.13784 D30 1.20787 -0.00000 -0.00005 -0.00001 -0.00006 1.20780 D31 -1.29190 0.00000 -0.00008 -0.00000 -0.00008 -1.29198 D32 -2.59595 -0.00000 -0.00009 -0.00001 -0.00011 -2.59606 D33 -2.96632 -0.00000 -0.00005 -0.00002 -0.00007 -2.96639 D34 0.81710 0.00000 -0.00007 -0.00001 -0.00009 0.81701 D35 -0.48695 -0.00000 -0.00009 -0.00002 -0.00011 -0.48707 D36 -0.86405 -0.00000 -0.00005 -0.00002 -0.00007 -0.86412 D37 2.91936 0.00000 -0.00007 -0.00001 -0.00008 2.91928 D38 1.61531 -0.00000 -0.00009 -0.00002 -0.00011 1.61520 D39 -0.03988 0.00000 -0.00006 0.00003 -0.00004 -0.03992 D40 -2.56009 0.00000 -0.00003 0.00000 -0.00003 -2.56012 D41 2.45098 -0.00000 -0.00004 0.00002 -0.00002 2.45096 D42 -0.06923 -0.00000 -0.00001 0.00000 -0.00001 -0.06924 D43 0.07404 0.00000 0.00003 -0.00000 0.00003 0.07407 D44 2.66946 0.00000 0.00000 0.00000 0.00001 2.66947 D45 -2.39741 0.00000 0.00007 -0.00000 0.00007 -2.39734 D46 0.19801 0.00000 0.00004 0.00000 0.00004 0.19806 D47 -2.86995 -0.00000 -0.00009 -0.00003 -0.00013 -2.87007 D48 0.28674 -0.00000 -0.00012 -0.00003 -0.00015 0.28660 D49 -0.28093 -0.00000 -0.00012 -0.00001 -0.00013 -0.28106 D50 2.87576 -0.00000 -0.00014 -0.00001 -0.00015 2.87561 D51 2.29960 -0.00000 -0.00014 -0.00003 -0.00017 2.29942 D52 -0.82689 -0.00000 -0.00016 -0.00003 -0.00019 -0.82709 D53 0.06187 -0.00000 0.00020 0.00007 0.00026 0.06213 D54 3.06639 -0.00000 0.00010 0.00004 0.00014 3.06653 D55 -2.48452 0.00000 0.00021 0.00004 0.00025 -2.48426 D56 0.52000 -0.00000 0.00011 0.00002 0.00013 0.52013 D57 1.22913 0.00000 0.00022 0.00007 0.00028 1.22941 D58 -2.04954 0.00000 0.00012 0.00005 0.00016 -2.04938 D59 -0.20655 -0.00000 0.00002 0.00003 0.00005 -0.20650 D60 -2.55852 -0.00000 -0.00001 0.00002 0.00001 -2.55851 D61 2.32194 -0.00000 -0.00000 0.00001 0.00000 2.32194 D62 -0.03003 -0.00000 -0.00004 -0.00001 -0.00004 -0.03007 D63 3.13394 0.00000 0.00002 -0.00000 0.00001 3.13396 D64 -0.21002 -0.00000 0.00000 0.00001 0.00002 -0.21001 D65 -0.02285 0.00000 0.00004 -0.00001 0.00003 -0.02282 D66 2.91636 -0.00000 0.00003 0.00001 0.00004 2.91640 D67 -2.83381 -0.00000 0.00007 -0.00001 0.00006 -2.83375 D68 0.50789 -0.00000 0.00012 -0.00002 0.00010 0.50799 D69 0.50602 0.00000 0.00008 -0.00002 0.00006 0.50608 D70 -2.43545 0.00000 0.00014 -0.00004 0.00010 -2.43535 D71 -0.27031 0.00000 -0.00007 0.00003 -0.00004 -0.27034 D72 2.65614 0.00000 -0.00013 0.00005 -0.00008 2.65606 D73 2.74692 -0.00000 -0.00013 -0.00005 -0.00019 2.74673 D74 -0.25203 0.00000 -0.00003 -0.00003 -0.00006 -0.25209 D75 -0.11241 0.00000 -0.00026 -0.00005 -0.00031 -0.11272 D76 3.01594 -0.00000 -0.00026 -0.00005 -0.00031 3.01563 D77 1.20717 -0.00000 -0.00027 -0.00006 -0.00033 1.20684 D78 -1.94766 -0.00000 -0.00027 -0.00007 -0.00033 -1.94799 D79 -2.72974 -0.00000 -0.00023 -0.00005 -0.00028 -2.73002 D80 0.39861 -0.00000 -0.00023 -0.00006 -0.00029 0.39833 D81 0.00814 0.00000 0.00001 0.00001 0.00001 0.00815 D82 -3.13942 0.00000 0.00003 0.00001 0.00003 -3.13939 D83 -3.13245 -0.00000 -0.00004 0.00000 -0.00004 -3.13249 D84 0.00318 0.00000 -0.00002 0.00000 -0.00002 0.00316 D85 -3.05992 -0.00000 -0.00037 0.00007 -0.00030 -3.06022 D86 0.08299 -0.00000 -0.00036 0.00007 -0.00030 0.08269 D87 0.08788 -0.00000 -0.00039 0.00007 -0.00032 0.08757 D88 -3.05239 -0.00000 -0.00038 0.00007 -0.00032 -3.05271 D89 -3.13543 -0.00000 -0.00002 -0.00000 -0.00002 -3.13545 D90 0.01182 -0.00000 -0.00005 -0.00000 -0.00005 0.01177 D91 0.00485 -0.00000 -0.00002 0.00000 -0.00002 0.00483 D92 -3.13109 -0.00000 -0.00005 0.00000 -0.00005 -3.13114 D93 3.13652 0.00000 0.00002 0.00000 0.00002 3.13655 D94 -0.00395 -0.00000 0.00002 -0.00001 0.00001 -0.00394 D95 -0.00378 0.00000 0.00003 -0.00000 0.00002 -0.00375 D96 3.13893 -0.00000 0.00002 -0.00001 0.00001 3.13895 D97 -0.00247 -0.00000 0.00001 0.00000 0.00001 -0.00246 D98 -3.14135 -0.00000 -0.00001 -0.00000 -0.00001 -3.14136 D99 3.13355 0.00000 0.00003 0.00000 0.00003 3.13359 D100 -0.00533 -0.00000 0.00002 -0.00000 0.00002 -0.00531 D101 -0.00103 0.00000 0.00001 -0.00001 0.00001 -0.00103 D102 -3.14105 -0.00000 -0.00001 0.00000 -0.00001 -3.14105 D103 3.13786 0.00000 0.00002 -0.00000 0.00002 3.13788 D104 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D105 0.00209 0.00000 -0.00001 0.00001 -0.00000 0.00209 D106 -3.14066 -0.00000 -0.00002 0.00001 -0.00000 -3.14066 D107 -3.14108 0.00000 0.00001 -0.00000 0.00001 -3.14108 D108 -0.00065 0.00000 0.00000 0.00000 0.00001 -0.00064 D109 0.00035 -0.00000 -0.00001 -0.00000 -0.00001 0.00034 D110 3.14081 0.00000 -0.00001 0.00001 0.00000 3.14081 D111 -3.14008 -0.00000 -0.00000 -0.00001 -0.00001 -3.14009 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001920 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-3.380064D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646974 5.300931 7.296897 2 9 0 -1.111854 7.920807 3.842866 3 9 0 3.888499 9.620332 3.883619 4 8 0 3.115323 5.624546 4.903768 5 1 0 3.257262 5.387645 3.965633 6 7 0 5.256038 7.457451 0.950126 7 7 0 4.349339 6.053450 2.457872 8 7 0 4.951165 7.088719 3.082009 9 7 0 2.054257 7.542691 8.479326 10 7 0 -0.390978 9.413491 15.446527 11 6 0 4.555418 6.320515 1.180836 12 6 0 5.483269 7.914986 2.169701 13 6 0 4.939545 7.173774 4.534416 14 6 0 3.539845 6.927058 5.063279 15 6 0 2.419463 8.005367 4.927420 16 6 0 1.063613 7.509096 4.595361 17 6 0 0.117105 8.359768 4.155069 18 6 0 0.345466 9.791112 4.256598 19 6 0 1.633063 10.179845 4.202720 20 6 0 2.658651 9.344417 4.365294 21 6 0 3.075532 7.577860 6.296610 22 6 0 2.296287 6.917822 7.364835 23 6 0 1.009179 5.522544 8.872345 24 6 0 1.323808 6.765008 9.351219 25 6 0 0.953312 7.318352 10.667593 26 6 0 0.295726 6.536110 11.626584 27 6 0 -0.053236 7.070085 12.856653 28 6 0 0.257742 8.404737 13.144195 29 6 0 0.917676 9.195887 12.197722 30 6 0 1.260970 8.651185 10.969384 31 6 0 -0.101632 8.963458 14.419498 32 1 0 4.187301 5.673299 0.398043 33 1 0 6.011065 8.818800 2.437567 34 1 0 0.834594 6.458289 4.722759 35 1 0 -0.486058 10.427024 4.555271 36 1 0 3.702714 8.371928 6.689560 37 1 0 0.445269 4.733783 9.348286 38 1 0 0.056289 5.499103 11.418306 39 1 0 -0.561646 6.461259 13.595605 40 1 0 1.156225 10.228346 12.427221 41 1 0 1.771538 9.254486 10.228410 42 1 0 5.326005 8.148748 4.820253 43 1 0 5.584874 6.391885 4.943742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944083 5.281437 0.000000 4 O 2.826276 4.926190 4.195809 0.000000 5 H 3.701062 5.051846 4.280284 0.977940 0.000000 6 N 7.612977 7.009471 3.892763 4.855254 4.168031 7 N 5.593319 5.935474 3.868821 2.772934 1.977188 8 N 5.646162 6.166966 2.860228 2.972024 2.558076 9 N 2.567003 5.627076 5.366709 4.194014 5.144402 10 N 9.353228 11.721464 12.331162 11.738825 12.701497 11 C 6.848707 6.462608 4.317246 4.051971 3.211004 12 C 6.916544 6.804055 2.896379 4.281169 3.816796 13 C 4.688269 6.136426 2.741146 2.421634 2.518699 14 C 3.349074 4.910727 2.960893 1.379202 1.911667 15 C 3.677653 3.695079 2.419855 2.480542 2.911942 16 C 3.537598 2.338463 3.597759 2.802884 3.115960 17 C 4.644143 1.341826 3.985740 4.126900 4.327815 18 C 5.576654 2.406865 3.566702 5.044920 5.287130 19 C 5.777363 3.573138 2.345606 4.841416 5.065511 20 C 5.095838 4.064026 1.349320 3.786283 4.021704 21 C 2.868058 4.865457 3.264221 2.399380 3.203672 22 C 1.743720 5.002566 4.685890 2.898316 3.849609 23 C 1.714040 5.962055 7.068928 4.493979 5.398879 24 C 2.543265 6.132721 6.680207 4.928488 5.885567 25 C 3.989079 7.155750 7.741882 6.384743 7.345208 26 C 4.700822 8.030251 9.076010 7.346926 8.293361 27 C 6.077130 9.115522 10.127012 8.682034 9.635364 28 C 6.764205 9.414069 10.020895 9.154226 10.116618 29 C 6.302432 8.691860 8.839132 8.413435 9.367158 30 C 4.986017 7.546588 7.619135 7.027863 7.980501 31 C 8.197755 10.675805 11.285273 10.585190 11.547809 32 H 7.361121 6.708139 5.274239 4.631746 3.697873 33 H 7.418475 7.315547 2.690503 4.966964 4.657386 34 H 2.936941 2.588789 4.475378 2.435080 2.754784 35 H 6.192187 2.679602 4.498735 6.012919 6.305193 36 H 3.745123 5.611349 3.076741 3.328992 4.064991 37 H 2.444166 6.549152 8.099184 5.260835 6.108010 38 H 4.422167 8.038438 9.404354 7.198099 8.111780 39 H 6.774813 9.876686 11.140297 9.474609 10.415040 40 H 7.130251 9.173879 8.990447 9.035230 9.972222 41 H 4.923401 7.132168 6.698637 6.582859 7.508808 42 H 5.270588 6.515617 2.260369 3.356440 3.554401 43 H 4.715355 6.956701 3.797950 2.586328 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182147 6.613860 6.142410 0.000000 10 N 15.679941 14.229042 13.668371 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811369 15.412439 12 C 1.322247 2.198672 1.340954 7.190834 14.595424 13 C 3.609401 2.432180 1.454942 4.901358 12.349291 14 C 4.488281 2.864719 2.437907 3.775626 11.377415 15 C 4.915815 3.692298 3.264246 3.600484 10.978753 16 C 5.555793 4.181358 4.192852 4.008452 11.112622 17 C 6.123273 5.109930 5.112256 4.808261 11.351895 18 C 6.363368 5.765114 5.467637 5.080039 11.220493 19 C 5.578238 5.239254 4.671279 5.041959 11.450208 20 C 4.687262 4.162589 3.462746 4.531752 11.493422 21 C 5.775292 4.322304 3.753787 2.410081 9.955261 22 C 7.085184 5.388919 5.041844 1.300434 8.874880 23 C 9.194630 7.251482 7.177754 2.308169 7.766581 24 C 9.301628 7.561639 7.250207 1.377876 6.863508 25 C 10.628357 8.973990 8.577683 2.459861 5.388407 26 C 11.808485 10.036434 9.746192 3.743109 4.831443 27 C 13.042386 11.338027 10.981259 4.881175 3.508998 28 C 13.212707 11.681918 11.180685 5.072631 2.595989 29 C 12.179982 10.794253 10.188494 4.225084 3.509226 30 C 10.852239 9.419771 8.847007 2.838741 4.832686 31 C 14.573836 13.090446 12.553250 6.477042 1.158032 32 H 2.151788 2.100873 3.128989 8.564557 16.168072 33 H 2.153096 3.226284 2.128820 7.334006 14.511129 34 H 5.897478 4.200838 4.476121 4.095766 11.190820 35 H 7.401831 6.848963 6.548143 5.492794 10.938728 36 H 6.015828 4.868331 4.027367 2.570663 9.722533 37 H 10.054400 8.028766 8.069390 3.351700 7.732239 38 H 11.851384 9.951228 9.796966 4.099479 5.634629 39 H 13.955142 12.179211 11.887830 5.847115 3.488654 40 H 12.498401 11.270033 10.563703 4.858505 3.489132 41 H 10.072618 8.790503 8.116134 2.463628 5.650708 42 H 3.932006 3.305298 2.070183 4.945752 12.132649 43 H 4.146388 2.796540 2.086436 5.127375 12.455899 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537106 0.000000 14 C 4.058651 3.622940 1.516485 0.000000 15 C 4.630110 4.123116 2.682687 1.560917 0.000000 16 C 5.026371 5.057858 3.890887 2.586394 1.481512 17 C 5.718674 5.738923 4.980603 3.820033 2.454176 18 C 6.263310 5.854230 5.294639 4.365501 2.817864 19 C 5.706695 4.907834 4.480993 3.867428 2.423215 20 C 4.783563 3.852579 3.153215 2.665954 1.471819 21 C 5.471939 4.789804 2.596759 1.469773 1.577298 22 C 6.610771 6.175809 3.881185 2.616044 2.671876 23 C 8.507166 8.406348 6.082102 4.783922 4.869881 24 C 8.797501 8.378410 6.036741 4.829442 4.723235 25 C 10.196539 9.648349 7.316202 6.184788 5.964158 26 C 11.282956 10.874030 8.501207 7.331720 7.179678 27 C 12.574826 12.065558 9.705578 8.582969 8.358333 28 C 12.881613 12.164929 9.877390 8.846295 8.505758 29 C 11.952937 11.092635 8.887667 7.932442 7.518643 30 C 10.587779 9.787963 7.558007 6.561094 6.185832 31 C 14.280596 13.503627 11.239719 10.244321 9.867797 32 H 1.080353 3.137430 4.463952 4.873965 5.392499 33 H 3.152731 1.080371 2.872462 4.071852 4.445294 34 H 5.138942 5.500023 4.171092 2.766600 2.224218 35 H 7.325756 6.901749 6.326234 5.358706 3.800654 36 H 5.939818 4.879374 2.758617 2.181506 2.210484 37 H 9.279993 9.329179 7.023206 5.722599 5.843352 38 H 11.212612 10.992056 8.604572 7.386514 7.348303 39 H 13.428724 13.007905 10.624309 9.478385 9.295629 40 H 12.381713 11.370649 9.270399 8.414736 7.923662 41 H 9.910437 8.972959 6.840117 5.934847 5.484578 42 H 4.145069 2.665483 1.087028 2.177604 2.912049 43 H 3.901837 3.166301 1.093320 2.117273 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758865 2.369194 1.346077 0.000000 20 C 2.442433 2.733713 2.358427 1.332742 0.000000 21 C 2.635677 3.734953 4.063668 3.638052 2.650377 22 C 3.088539 4.138918 4.660755 4.591256 3.875167 23 C 4.716136 5.576587 6.321892 6.624581 6.135225 24 C 4.820742 5.567708 6.005800 6.185774 5.770148 25 C 6.076228 6.648064 6.898179 7.102449 6.836088 26 C 7.139639 7.692930 8.056936 8.377293 8.136113 27 C 8.347995 8.798287 9.029059 9.349052 9.199462 28 C 8.633317 8.990339 8.995505 9.219137 9.149671 29 C 7.788610 8.125532 7.983932 8.087027 8.024960 30 C 6.478540 6.915796 6.870159 6.947157 6.785874 31 C 9.999332 10.284493 10.206344 10.434142 10.433184 32 H 5.544822 6.156204 6.826751 6.427180 5.617201 33 H 5.554158 6.156240 6.029368 4.912749 3.902701 34 H 1.082994 2.110138 3.400627 3.841610 3.432885 35 H 3.304148 2.190324 1.088587 2.162421 3.331265 36 H 3.477787 4.390944 4.382295 3.706264 2.727273 37 H 5.538502 6.342315 7.177174 7.585993 7.140533 38 H 7.183825 7.806517 8.354342 8.744155 8.444152 39 H 9.205641 9.653433 9.956296 10.337840 10.192231 40 H 8.291014 8.543995 8.222383 8.238455 8.248229 41 H 5.939594 6.357920 6.163132 6.097902 5.930531 42 H 4.315984 5.255439 5.274546 4.259639 2.958274 43 H 4.670260 5.864390 6.283177 5.523999 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865866 3.587787 2.539875 1.475228 0.000000 26 C 6.100917 4.723394 3.020292 2.507316 1.401423 27 C 7.285684 5.975241 4.404352 3.778543 2.422139 28 C 7.450710 6.306154 5.207724 4.267537 2.792419 29 C 6.488257 5.517875 4.955800 3.765196 2.422334 30 C 5.126352 4.131489 3.774833 2.485975 1.400777 31 C 8.831510 7.726766 6.621533 5.705482 4.230375 32 H 6.297338 7.325364 9.051904 9.463127 10.891673 33 H 5.004947 6.456878 8.791503 8.601571 9.775763 34 H 2.958420 3.054223 4.257365 4.664338 6.007899 35 H 4.882103 5.286738 6.702745 6.299770 7.006862 36 H 1.085501 2.132712 4.487613 3.914820 4.949139 37 H 4.931509 3.482868 1.080120 2.213078 2.945959 38 H 6.298320 4.843653 2.718541 2.735319 2.162843 39 H 8.231111 6.870133 5.065360 4.654247 3.406312 40 H 6.949332 6.155246 5.899435 4.635147 3.406689 41 H 4.468840 3.733017 4.043203 2.677205 2.147321 42 H 2.751395 4.143582 6.476989 6.201772 7.348564 43 H 3.087650 4.117416 6.093165 6.141804 7.421063 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915071 13.234429 13.614939 12.740937 11.365934 33 H 11.059557 12.181588 12.161581 11.015690 9.766442 34 H 6.925260 8.205045 8.662678 7.960930 6.634072 35 H 8.108876 8.964894 8.855084 7.867225 6.880884 36 H 6.273118 7.337233 7.316503 6.226973 4.935280 37 H 2.908847 4.244462 5.283937 5.315339 4.317333 38 H 1.084479 2.132797 3.385555 3.875009 3.404176 39 H 2.148891 1.084067 2.156913 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615710 9.730544 9.748889 8.657766 7.388421 43 H 8.523865 9.739733 9.983854 9.070027 7.752996 31 32 33 34 35 31 C 0.000000 32 H 15.027351 0.000000 33 H 13.451865 4.168927 0.000000 34 H 10.058784 5.528112 6.131065 0.000000 35 H 9.979619 7.856254 7.020232 4.186052 0.000000 36 H 8.635676 6.862988 4.858767 3.969437 5.130733 37 H 6.626194 9.746401 9.768494 4.951867 7.500224 38 H 4.586268 11.770378 11.275346 6.808534 8.466393 39 H 2.674212 14.048097 13.162840 8.982032 9.872217 40 H 2.674195 13.215029 11.195958 8.583443 8.043890 41 H 4.599857 10.737640 8.880351 6.245700 6.217403 42 H 11.057509 5.194269 2.568164 4.799993 6.248266 43 H 11.346334 4.809673 3.514608 4.755881 7.299964 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626506 2.240983 0.000000 39 H 8.338398 4.694441 2.459313 0.000000 40 H 6.546117 6.338417 4.959185 4.301993 0.000000 41 H 4.126961 4.792740 4.296607 4.958212 2.482294 42 H 2.485798 7.482423 8.850132 10.701349 8.920637 43 H 3.242064 6.968849 8.560508 10.613165 9.504411 41 42 43 41 H 0.000000 42 H 6.565444 0.000000 43 H 7.117846 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277824 0.0637782 0.0619048 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4041300624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000057 -0.000075 0.000035 Rot= 1.000000 0.000002 -0.000004 -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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1782 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 6 cycles NFock= 6 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 0.000000021 -0.000000192 -0.000001045 2 9 0.000000212 0.000001435 0.000000018 3 9 0.000000223 0.000001209 0.000001168 4 8 0.000000195 0.000001077 -0.000000189 5 1 0.000000220 0.000001173 -0.000001182 6 7 0.000000473 0.000002584 0.000000383 7 7 0.000000085 0.000001695 -0.000000511 8 7 0.000000629 0.000001385 0.000000081 9 7 -0.000000017 -0.000000800 -0.000000085 10 7 -0.000000511 -0.000003751 0.000000422 11 6 0.000000507 0.000002754 -0.000000162 12 6 0.000000072 0.000002044 -0.000000069 13 6 -0.000000232 0.000001157 -0.000000087 14 6 -0.000000214 0.000000761 -0.000000439 15 6 0.000000133 0.000001571 0.000000315 16 6 0.000000380 0.000000900 -0.000000152 17 6 0.000000143 0.000001381 0.000000012 18 6 0.000000115 0.000001213 0.000000675 19 6 0.000000852 0.000000978 0.000001258 20 6 -0.000000288 0.000001033 0.000000564 21 6 0.000000178 0.000000110 -0.000000066 22 6 -0.000000046 -0.000000207 -0.000000199 23 6 -0.000000210 -0.000000782 -0.000000996 24 6 -0.000000358 -0.000001034 -0.000000425 25 6 -0.000000338 -0.000001636 -0.000000194 26 6 -0.000000394 -0.000001934 -0.000000784 27 6 -0.000000582 -0.000002456 -0.000000422 28 6 -0.000000337 -0.000002828 0.000000087 29 6 -0.000000223 -0.000002289 0.000000540 30 6 -0.000000129 -0.000001883 0.000000475 31 6 -0.000000541 -0.000003075 0.000000957 32 1 0.000000390 0.000002810 -0.000000702 33 1 0.000000408 0.000001845 0.000000769 34 1 0.000000099 0.000000978 -0.000000587 35 1 0.000000210 0.000001044 0.000001262 36 1 0.000000035 -0.000000037 0.000000457 37 1 -0.000000274 -0.000001046 -0.000001357 38 1 -0.000000224 -0.000001978 -0.000001054 39 1 -0.000000432 -0.000002851 -0.000000588 40 1 -0.000000352 -0.000002374 0.000001135 41 1 -0.000000159 -0.000001400 0.000000643 42 1 0.000000211 0.000000808 0.000000453 43 1 0.000000072 0.000000608 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003751 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 0.000000471 RMS 0.000000093 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 153 169 178 179 181 182 DE= -2.83D-09 DEPred=-3.38D-09 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00026 0.00159 0.00246 0.00269 0.00578 Eigenvalues --- 0.01059 0.01110 0.01424 0.01616 0.01726 Eigenvalues --- 0.01799 0.01832 0.01918 0.01971 0.02005 Eigenvalues --- 0.02083 0.02118 0.02153 0.02171 0.02190 Eigenvalues --- 0.02205 0.02213 0.02248 0.02262 0.02348 Eigenvalues --- 0.02470 0.02541 0.02669 0.02824 0.03051 Eigenvalues --- 0.03172 0.03580 0.03677 0.05083 0.05405 Eigenvalues --- 0.05862 0.05883 0.06583 0.06741 0.06967 Eigenvalues --- 0.07452 0.08155 0.09038 0.10306 0.11893 Eigenvalues --- 0.12901 0.13687 0.14715 0.15002 0.15232 Eigenvalues --- 0.15498 0.15806 0.15894 0.15999 0.16090 Eigenvalues --- 0.16279 0.17122 0.17951 0.18998 0.20669 Eigenvalues --- 0.21512 0.22171 0.22372 0.22699 0.23087 Eigenvalues --- 0.23875 0.24134 0.24378 0.24830 0.25165 Eigenvalues --- 0.25478 0.25949 0.26744 0.27952 0.28645 Eigenvalues --- 0.29621 0.30167 0.30700 0.31923 0.32413 Eigenvalues --- 0.32677 0.33280 0.34174 0.34353 0.34855 Eigenvalues --- 0.35005 0.35100 0.35186 0.35410 0.35451 Eigenvalues --- 0.35537 0.35617 0.35783 0.35923 0.35950 Eigenvalues --- 0.36351 0.36515 0.37002 0.40126 0.41008 Eigenvalues --- 0.42008 0.42570 0.45368 0.45922 0.46143 Eigenvalues --- 0.46504 0.47886 0.48293 0.48828 0.49342 Eigenvalues --- 0.50058 0.51557 0.52047 0.52518 0.52668 Eigenvalues --- 0.54919 0.55960 0.56292 0.60272 0.61288 Eigenvalues --- 0.64149 0.67457 1.29308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.42130035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00850 -0.00850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 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-0.00000 -0.00064 D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.535790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647017 5.300909 7.296910 2 9 0 -1.111857 7.920801 3.842918 3 9 0 3.888496 9.620332 3.883625 4 8 0 3.115337 5.624539 4.903766 5 1 0 3.257267 5.387640 3.965629 6 7 0 5.256009 7.457471 0.950111 7 7 0 4.349331 6.053457 2.457858 8 7 0 4.951161 7.088724 3.081995 9 7 0 2.054272 7.542681 8.479326 10 7 0 -0.391023 9.413521 15.446493 11 6 0 4.555396 6.320531 1.180822 12 6 0 5.483252 7.915000 2.169687 13 6 0 4.939551 7.173771 4.534402 14 6 0 3.539856 6.927051 5.063275 15 6 0 2.419473 8.005359 4.927431 16 6 0 1.063620 7.509088 4.595382 17 6 0 0.117105 8.359761 4.155108 18 6 0 0.345465 9.791105 4.256649 19 6 0 1.633062 10.179839 4.202756 20 6 0 2.658653 9.344411 4.365309 21 6 0 3.075554 7.577847 6.296613 22 6 0 2.296314 6.917807 7.364841 23 6 0 1.009210 5.522528 8.872352 24 6 0 1.323823 6.764998 9.351219 25 6 0 0.953314 7.318351 10.667586 26 6 0 0.295696 6.536123 11.626566 27 6 0 -0.053278 7.070106 12.856628 28 6 0 0.257721 8.404751 13.144174 29 6 0 0.917688 9.195889 12.197712 30 6 0 1.260993 8.651179 10.969381 31 6 0 -0.101666 8.963482 14.419471 32 1 0 4.187274 5.673319 0.398029 33 1 0 6.011048 8.818814 2.437552 34 1 0 0.834605 6.458279 4.722774 35 1 0 -0.486053 10.427012 4.555348 36 1 0 3.702739 8.371915 6.689561 37 1 0 0.445306 4.733764 9.348295 38 1 0 0.056242 5.499120 11.418284 39 1 0 -0.561712 6.461291 13.595573 40 1 0 1.156251 10.228343 12.427214 41 1 0 1.771586 9.254468 10.228415 42 1 0 5.326016 8.148743 4.820242 43 1 0 5.584883 6.391878 4.943717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138607 0.000000 3 F 5.944085 5.281438 0.000000 4 O 2.826275 4.926194 4.195811 0.000000 5 H 3.701062 5.051852 4.280287 0.977940 0.000000 6 N 7.612978 7.009474 3.892758 4.855256 4.168036 7 N 5.593322 5.935482 3.868822 2.772937 1.977192 8 N 5.646163 6.166973 2.860229 2.972027 2.558080 9 N 2.567003 5.627044 5.366701 4.194014 5.144401 10 N 9.353230 11.721381 12.331138 11.738826 12.701496 11 C 6.848710 6.462614 4.317243 4.051974 3.211008 12 C 6.916544 6.804057 2.896376 4.281171 3.816800 13 C 4.688266 6.136428 2.741148 2.421634 2.518699 14 C 3.349074 4.910727 2.960893 1.379202 1.911667 15 C 3.677658 3.695079 2.419855 2.480543 2.911944 16 C 3.537606 2.338464 3.597759 2.802885 3.115961 17 C 4.644150 1.341826 3.985741 4.126903 4.327820 18 C 5.576655 2.406865 3.566703 5.044921 5.287135 19 C 5.777364 3.573138 2.345607 4.841416 5.065515 20 C 5.095841 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865455 3.264220 2.399378 3.203672 22 C 1.743720 5.002556 4.685888 2.898314 3.849608 23 C 1.714040 5.962034 7.068924 4.493979 5.398879 24 C 2.543265 6.132683 6.680199 4.928489 5.885567 25 C 3.989079 7.155695 7.741869 6.384744 7.345207 26 C 4.700824 8.030175 9.075995 7.346931 8.293363 27 C 6.077132 9.115439 10.126994 8.682039 9.635365 28 C 6.764206 9.413996 10.020875 9.154227 10.116617 29 C 6.302432 8.691806 8.839112 8.413433 9.367155 30 C 4.986017 7.546545 7.619119 7.027860 7.980497 31 C 8.197756 10.675727 11.285251 10.585191 11.547809 32 H 7.361124 6.708147 5.274236 4.631749 3.697877 33 H 7.418475 7.315549 2.690499 4.966966 4.657390 34 H 2.936953 2.588790 4.475377 2.435081 2.754783 35 H 6.192179 2.679604 4.498735 6.012915 6.305195 36 H 3.745122 5.611347 3.076740 3.328991 4.064991 37 H 2.444166 6.549133 8.099181 5.260835 6.108010 38 H 4.422169 8.038356 9.404342 7.198106 8.111785 39 H 6.774816 9.876594 11.140279 9.474616 10.415044 40 H 7.130252 9.173833 8.990426 9.035226 9.972217 41 H 4.923401 7.132145 6.698622 6.582852 7.508802 42 H 5.270585 6.515622 2.260374 3.356439 3.554402 43 H 4.715349 6.956702 3.797952 2.586323 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613861 6.142412 0.000000 10 N 15.679930 14.229042 13.668374 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412431 12 C 1.322247 2.198672 1.340954 7.190832 14.595419 13 C 3.609400 2.432179 1.454941 4.901363 12.349302 14 C 4.488279 2.864719 2.437908 3.775627 11.377415 15 C 4.915811 3.692298 3.264246 3.600472 10.978729 16 C 5.555789 4.181359 4.192854 4.008434 11.112582 17 C 6.123273 5.109935 5.112261 4.808232 11.351828 18 C 6.363371 5.765120 5.467643 5.080003 11.220410 19 C 5.578238 5.239258 4.671283 5.041931 11.450144 20 C 4.687257 4.162589 3.462747 4.531738 11.493387 21 C 5.775289 4.322304 3.753787 2.410081 9.955258 22 C 7.085181 5.388920 5.041844 1.300434 8.874879 23 C 9.194630 7.251485 7.177757 2.308169 7.766583 24 C 9.301625 7.561641 7.250210 1.377876 6.863508 25 C 10.628352 8.973991 8.577686 2.459861 5.388408 26 C 11.808484 10.036440 9.746201 3.743110 4.831444 27 C 13.042382 11.338032 10.981267 4.881175 3.508998 28 C 13.212699 11.681918 11.180687 5.072630 2.595989 29 C 12.179970 10.794249 10.188492 4.225082 3.509226 30 C 10.852229 9.419767 8.847003 2.838738 4.832686 31 C 14.573826 13.090447 12.553253 6.477042 1.158032 32 H 2.151787 2.100872 3.128988 8.564553 16.168061 33 H 2.153095 3.226285 2.128820 7.334004 14.511125 34 H 5.897473 4.200836 4.476120 4.095753 11.190790 35 H 7.401837 6.848970 6.548148 5.492742 10.938612 36 H 6.015825 4.868330 4.027366 2.570667 9.722535 37 H 10.054400 8.028769 8.069393 3.351701 7.732244 38 H 11.851386 9.951238 9.796979 4.099480 5.634630 39 H 13.955141 12.179218 11.887841 5.847116 3.488654 40 H 12.498386 11.270027 10.563697 4.858503 3.489131 41 H 10.072604 8.790495 8.116125 2.463624 5.650709 42 H 3.932006 3.305298 2.070184 4.945757 12.132659 43 H 4.146389 2.796536 2.086434 5.127386 12.455926 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058649 3.622938 1.516484 0.000000 15 C 4.630107 4.123113 2.682687 1.560916 0.000000 16 C 5.026368 5.057855 3.890886 2.586394 1.481512 17 C 5.718676 5.738923 4.980605 3.820032 2.454176 18 C 6.263315 5.854232 5.294640 4.365499 2.817862 19 C 5.706696 4.907834 4.480994 3.867426 2.423212 20 C 4.783559 3.852575 3.153216 2.665953 1.471818 21 C 5.471937 4.789801 2.596758 1.469773 1.577298 22 C 6.610770 6.175807 3.881186 2.616044 2.671873 23 C 8.507167 8.406348 6.082105 4.783923 4.869877 24 C 8.797500 8.378410 6.036747 4.829443 4.723224 25 C 10.196535 9.648348 7.316211 6.184789 5.964141 26 C 11.282956 10.874033 8.501222 7.331725 7.179658 27 C 12.574823 12.065559 9.705593 8.582973 8.358311 28 C 12.881606 12.164925 9.877400 8.846295 8.505737 29 C 11.952927 11.092626 8.887670 7.932439 7.518624 30 C 10.587771 9.787954 7.558008 6.561091 6.185816 31 C 14.280590 13.503623 11.239730 10.244322 9.867774 32 H 1.080353 3.137429 4.463951 4.873963 5.392496 33 H 3.152730 1.080371 2.872464 4.071852 4.445291 34 H 5.138938 5.500019 4.171090 2.766599 2.224218 35 H 7.325764 6.901752 6.326231 5.358699 3.800648 36 H 5.939815 4.879371 2.758617 2.181506 2.210484 37 H 9.279994 9.329179 7.023208 5.722600 5.843348 38 H 11.212615 10.992063 8.604592 7.386521 7.348283 39 H 13.428725 13.007910 10.624328 9.478391 9.295606 40 H 12.381701 11.370636 9.270397 8.414731 7.923645 41 H 9.910426 8.972946 6.840110 5.934840 5.484567 42 H 4.145068 2.665484 1.087028 2.177605 2.912051 43 H 3.901835 3.166303 1.093320 2.117272 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442432 2.733713 2.358427 1.332741 0.000000 21 C 2.635677 3.734951 4.063662 3.638047 2.650376 22 C 3.088535 4.138909 4.660741 4.591245 3.875163 23 C 4.716127 5.576571 6.321869 6.624565 6.135218 24 C 4.820722 5.567675 6.005760 6.185744 5.770134 25 C 6.076200 6.648018 6.898123 7.102407 6.836066 26 C 7.139602 7.692869 8.056864 8.377241 8.136087 27 C 8.347955 8.798221 9.028979 9.348993 9.199431 28 C 8.633281 8.990279 8.995431 9.219081 9.149640 29 C 7.788583 8.125486 7.983871 8.086980 8.024934 30 C 6.478518 6.915759 6.870109 6.947118 6.785853 31 C 9.999294 10.284429 10.206264 10.434082 10.433151 32 H 5.544820 6.156208 6.826757 6.427182 5.617198 33 H 5.554156 6.156240 6.029369 4.912749 3.902698 34 H 1.082994 2.110139 3.400627 3.841609 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331263 36 H 3.477787 4.390942 4.382288 3.706258 2.727272 37 H 5.538495 6.342300 7.177154 7.585978 7.140528 38 H 7.183786 7.806452 8.354268 8.744102 8.444126 39 H 9.205597 9.653360 9.956210 10.337777 10.192198 40 H 8.290991 8.543955 8.222329 8.238411 8.248204 41 H 5.939582 6.357898 6.163099 6.097874 5.930514 42 H 4.315986 5.255443 5.274549 4.259642 2.958278 43 H 4.670258 5.864390 6.283177 5.523999 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613849 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539876 1.475228 0.000000 26 C 6.100918 4.723395 3.020293 2.507316 1.401423 27 C 7.285684 5.975241 4.404354 3.778544 2.422139 28 C 7.450708 6.306153 5.207726 4.267537 2.792419 29 C 6.488253 5.517872 4.955802 3.765196 2.422334 30 C 5.126347 4.131486 3.774835 2.485975 1.400777 31 C 8.831508 7.726765 6.621535 5.705482 4.230376 32 H 6.297336 7.325363 9.051905 9.463125 10.891668 33 H 5.004945 6.456876 8.791504 8.601571 9.775761 34 H 2.958421 3.054222 4.257360 4.664323 6.007878 35 H 4.882089 5.286713 6.702708 6.299712 7.006782 36 H 1.085501 2.132712 4.487614 3.914823 4.949142 37 H 4.931509 3.482868 1.080120 2.213078 2.945962 38 H 6.298322 4.843655 2.718541 2.735318 2.162842 39 H 8.231113 6.870134 5.065361 4.654248 3.406312 40 H 6.949326 6.155244 5.899438 4.635147 3.406689 41 H 4.468833 3.733013 4.043205 2.677205 2.147321 42 H 2.751394 4.143583 6.476991 6.201778 7.348571 43 H 3.087650 4.117417 6.093171 6.141817 7.421082 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722565 32 H 11.915069 13.234425 13.614931 12.740927 11.365925 33 H 11.059561 12.181591 12.161578 11.015681 9.766434 34 H 6.925231 8.205014 8.662652 7.960911 6.634057 35 H 8.108777 8.964784 8.854980 7.867139 6.880812 36 H 6.273124 7.337239 7.316506 6.226971 4.935278 37 H 2.908848 4.244464 5.283941 5.315344 4.317337 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394477 3.874154 3.393443 2.147255 1.083371 42 H 8.615724 9.730558 9.748897 8.657768 7.388421 43 H 8.523895 9.739765 9.983878 9.070040 7.753005 31 32 33 34 35 31 C 0.000000 32 H 15.027342 0.000000 33 H 13.451861 4.168926 0.000000 34 H 10.058756 5.528108 6.131062 0.000000 35 H 9.979508 7.856264 7.020234 4.186049 0.000000 36 H 8.635679 6.862986 4.858764 3.969438 5.130718 37 H 6.626199 9.746403 9.768495 4.951864 7.500189 38 H 4.586268 11.770378 11.275354 6.808501 8.466291 39 H 2.674212 14.048094 13.162846 8.981997 9.872098 40 H 2.674195 13.215016 11.195945 8.583428 8.043812 41 H 4.599858 10.737630 8.880337 6.245694 6.217353 42 H 11.057519 5.194269 2.568166 4.799993 6.248265 43 H 11.346360 4.809670 3.514612 4.755877 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626515 2.240980 0.000000 39 H 8.338406 4.694443 2.459314 0.000000 40 H 6.546113 6.338422 4.959185 4.301993 0.000000 41 H 4.126953 4.792744 4.296607 4.958212 2.482294 42 H 2.485797 7.482425 8.850151 10.701367 8.920634 43 H 3.242065 6.968853 8.560543 10.613202 9.504419 41 42 43 41 H 0.000000 42 H 6.565435 0.000000 43 H 7.117844 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054004851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000049 -0.000031 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000140 -0.000000072 -0.000001002 2 9 0.000000119 0.000001416 -0.000000147 3 9 0.000000160 0.000001278 0.000000968 4 8 0.000000070 0.000000778 -0.000001097 5 1 0.000000130 0.000001279 -0.000000729 6 7 0.000000468 0.000002449 0.000000154 7 7 0.000000284 0.000001932 -0.000000661 8 7 0.000000245 0.000001707 -0.000000109 9 7 -0.000000092 -0.000000703 -0.000000158 10 7 -0.000000533 -0.000003692 0.000000762 11 6 0.000000288 0.000002287 -0.000000460 12 6 0.000000346 0.000002075 0.000000479 13 6 0.000000203 0.000000929 0.000000018 14 6 0.000000125 0.000000795 -0.000000079 15 6 -0.000000047 0.000000622 0.000000231 16 6 0.000000014 0.000001210 -0.000000121 17 6 0.000000571 0.000001056 0.000000371 18 6 0.000000007 0.000001156 0.000000800 19 6 0.000000053 0.000001490 0.000000957 20 6 0.000000762 0.000001023 0.000001091 21 6 0.000000004 0.000000295 0.000000147 22 6 -0.000000116 -0.000000153 -0.000000369 23 6 -0.000000217 -0.000000822 -0.000001048 24 6 -0.000000110 -0.000001095 -0.000000284 25 6 -0.000000203 -0.000001584 -0.000000211 26 6 -0.000000318 -0.000002038 -0.000000552 27 6 -0.000000314 -0.000002454 -0.000000277 28 6 -0.000000405 -0.000002653 0.000000311 29 6 -0.000000422 -0.000002346 0.000000760 30 6 -0.000000341 -0.000001771 0.000000386 31 6 -0.000000379 -0.000003314 0.000000081 32 1 0.000000359 0.000002824 -0.000000707 33 1 0.000000311 0.000001826 0.000000818 34 1 0.000000135 0.000001131 -0.000000601 35 1 0.000000281 0.000001139 0.000000997 36 1 0.000000063 0.000000045 0.000000450 37 1 -0.000000251 -0.000001021 -0.000001362 38 1 -0.000000380 -0.000001940 -0.000001039 39 1 -0.000000440 -0.000002883 -0.000000704 40 1 -0.000000325 -0.000002420 0.000001053 41 1 -0.000000222 -0.000001440 0.000000687 42 1 0.000000169 0.000000866 0.000000456 43 1 0.000000087 0.000000792 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000093 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 116 117 118 120 122 123 128 129 130 145 146 153 169 178 179 181 183 DE= -9.37D-11 DEPred=-1.54D-11 R= 6.10D+00 Trust test= 6.10D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00026 0.00161 0.00236 0.00349 Eigenvalues --- 0.00970 0.01099 0.01438 0.01518 0.01670 Eigenvalues --- 0.01723 0.01829 0.01876 0.01923 0.01984 Eigenvalues --- 0.02080 0.02127 0.02153 0.02165 0.02172 Eigenvalues --- 0.02197 0.02203 0.02214 0.02261 0.02352 Eigenvalues --- 0.02404 0.02542 0.02676 0.02848 0.03076 Eigenvalues --- 0.03280 0.03748 0.03902 0.05002 0.05376 Eigenvalues --- 0.05630 0.05865 0.06411 0.06780 0.07158 Eigenvalues --- 0.07400 0.08052 0.08983 0.09833 0.11637 Eigenvalues --- 0.12878 0.13617 0.14663 0.14892 0.15221 Eigenvalues --- 0.15570 0.15807 0.15972 0.16000 0.16109 Eigenvalues --- 0.16276 0.17082 0.17886 0.19701 0.20749 Eigenvalues --- 0.21490 0.22176 0.22357 0.22635 0.22972 Eigenvalues --- 0.23925 0.24052 0.24309 0.24765 0.25298 Eigenvalues --- 0.25509 0.26232 0.27061 0.27611 0.28042 Eigenvalues --- 0.29150 0.29645 0.30917 0.32063 0.32326 Eigenvalues --- 0.32623 0.33373 0.33932 0.34386 0.34923 Eigenvalues --- 0.35005 0.35085 0.35173 0.35350 0.35433 Eigenvalues --- 0.35485 0.35610 0.35791 0.35823 0.35930 Eigenvalues --- 0.36197 0.36240 0.38725 0.40498 0.40830 Eigenvalues --- 0.42103 0.42547 0.45624 0.46030 0.46508 Eigenvalues --- 0.47123 0.47451 0.48395 0.48979 0.49694 Eigenvalues --- 0.51338 0.51579 0.51978 0.53169 0.54284 Eigenvalues --- 0.55810 0.56448 0.57926 0.59797 0.61000 Eigenvalues --- 0.64328 0.67642 1.29671 Eigenvalue 1 is 2.12D-05 Eigenvector: D88 D87 D86 D85 D54 1 0.49155 0.48662 0.45826 0.45333 -0.08242 D6 D51 D58 D90 D47 1 0.06818 0.06668 -0.06539 0.06441 0.06336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.94166410D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.04260 1.03227 0.01034 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 0.00001 0.00001 2.98067 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 0.00000 0.00000 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1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00000 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D109 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.274922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647002 5.300914 7.296903 2 9 0 -1.111852 7.920820 3.842915 3 9 0 3.888510 9.620329 3.883638 4 8 0 3.115335 5.624536 4.903770 5 1 0 3.257256 5.387640 3.965629 6 7 0 5.256006 7.457470 0.950116 7 7 0 4.349320 6.053458 2.457859 8 7 0 4.951162 7.088717 3.081998 9 7 0 2.054273 7.542678 8.479326 10 7 0 -0.391023 9.413517 15.446494 11 6 0 4.555383 6.320536 1.180823 12 6 0 5.483259 7.914991 2.169692 13 6 0 4.939555 7.173761 4.534405 14 6 0 3.539858 6.927049 5.063277 15 6 0 2.419477 8.005355 4.927426 16 6 0 1.063624 7.509090 4.595374 17 6 0 0.117113 8.359772 4.155107 18 6 0 0.345480 9.791113 4.256657 19 6 0 1.633077 10.179845 4.202766 20 6 0 2.658664 9.344409 4.365312 21 6 0 3.075554 7.577844 6.296614 22 6 0 2.296311 6.917806 7.364839 23 6 0 1.009194 5.522533 8.872345 24 6 0 1.323817 6.764999 9.351215 25 6 0 0.953311 7.318352 10.667583 26 6 0 0.295733 6.536111 11.626580 27 6 0 -0.053241 7.070094 12.856642 28 6 0 0.257721 8.404751 13.144173 29 6 0 0.917649 9.195900 12.197694 30 6 0 1.260955 8.651190 10.969363 31 6 0 -0.101665 8.963482 14.419470 32 1 0 4.187254 5.673330 0.398028 33 1 0 6.011063 8.818801 2.437558 34 1 0 0.834604 6.458281 4.722762 35 1 0 -0.486037 10.427022 4.555356 36 1 0 3.702736 8.371915 6.689561 37 1 0 0.445279 4.733773 9.348284 38 1 0 0.056315 5.499097 11.418311 39 1 0 -0.561643 6.461268 13.595600 40 1 0 1.156185 10.228364 12.427184 41 1 0 1.771519 9.254490 10.228385 42 1 0 5.326024 8.148731 4.820246 43 1 0 5.584883 6.391864 4.943719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138600 0.000000 3 F 5.944080 5.281440 0.000000 4 O 2.826273 4.926200 4.195811 0.000000 5 H 3.701057 5.051848 4.280288 0.977941 0.000000 6 N 7.612973 7.009466 3.892757 4.855255 4.168036 7 N 5.593316 5.935472 3.868819 2.772936 1.977192 8 N 5.646161 6.166971 2.860230 2.972026 2.558082 9 N 2.567003 5.627045 5.366694 4.194010 5.144396 10 N 9.353229 11.721381 12.331132 11.738823 12.701492 11 C 6.848703 6.462600 4.317240 4.051973 3.211008 12 C 6.916542 6.804057 2.896379 4.281171 3.816802 13 C 4.688268 6.136431 2.741147 2.421633 2.518703 14 C 3.349075 4.910730 2.960890 1.379203 1.911668 15 C 3.677654 3.695077 2.419854 2.480540 2.911934 16 C 3.537602 2.338463 3.597761 2.802886 3.115951 17 C 4.644142 1.341826 3.985742 4.126905 4.327814 18 C 5.576643 2.406864 3.566703 5.044920 5.287127 19 C 5.777356 3.573139 2.345607 4.841418 5.065513 20 C 5.095836 4.064024 1.349319 3.786284 4.021702 21 C 2.868057 4.865454 3.264214 2.399377 3.203670 22 C 1.743719 5.002555 4.685882 2.898311 3.849604 23 C 1.714040 5.962028 7.068918 4.493977 5.398874 24 C 2.543265 6.132681 6.680192 4.928485 5.885562 25 C 3.989079 7.155694 7.741861 6.384740 7.345202 26 C 4.700824 8.030202 9.075990 7.346925 8.293357 27 C 6.077131 9.115463 10.126989 8.682032 9.635359 28 C 6.764206 9.413995 10.020867 9.154223 10.116612 29 C 6.302431 8.691780 8.839100 8.413430 9.367150 30 C 4.986015 7.546516 7.619106 7.027858 7.980493 31 C 8.197756 10.675726 11.285243 10.585188 11.547805 32 H 7.361117 6.708128 5.274232 4.631749 3.697877 33 H 7.418476 7.315553 2.690507 4.966968 4.657394 34 H 2.936953 2.588791 4.475379 2.435084 2.754772 35 H 6.192166 2.679602 4.498735 6.012915 6.305188 36 H 3.745124 5.611339 3.076728 3.328991 4.064991 37 H 2.444167 6.549123 8.099174 5.260833 6.108005 38 H 4.422168 8.038406 9.404338 7.198096 8.111776 39 H 6.774816 9.876633 11.140276 9.474609 10.415038 40 H 7.130250 9.173790 8.990411 9.035224 9.972213 41 H 4.923399 7.132091 6.698605 6.582851 7.508798 42 H 5.270588 6.515625 2.260373 3.356439 3.554405 43 H 4.715353 6.956705 3.797952 2.586321 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350379 0.000000 9 N 8.182137 6.613855 6.142409 0.000000 10 N 15.679925 14.229037 13.668373 7.617148 0.000000 11 C 1.355256 1.320838 2.088351 7.811358 15.412425 12 C 1.322247 2.198672 1.340954 7.190830 14.595418 13 C 3.609399 2.432180 1.454941 4.901362 12.349302 14 C 4.488274 2.864715 2.437905 3.775626 11.377414 15 C 4.915798 3.692283 3.264239 3.600477 10.978736 16 C 5.555776 4.181343 4.192848 4.008440 11.112590 17 C 6.123263 5.109923 5.112258 4.808232 11.351828 18 C 6.363362 5.765108 5.467639 5.079996 11.220405 19 C 5.578232 5.239250 4.671282 5.041925 11.450138 20 C 4.687248 4.162578 3.462743 4.531736 11.493388 21 C 5.775284 4.322299 3.753785 2.410079 9.955258 22 C 7.085175 5.388914 5.041842 1.300434 8.874880 23 C 9.194624 7.251480 7.177755 2.308169 7.766582 24 C 9.301618 7.561635 7.250208 1.377876 6.863508 25 C 10.628345 8.973984 8.577683 2.459860 5.388408 26 C 11.808476 10.036432 9.746193 3.743107 4.831444 27 C 13.042375 11.338023 10.981259 4.881173 3.508998 28 C 13.212692 11.681912 11.180684 5.072629 2.595989 29 C 12.179963 10.794243 10.188492 4.225082 3.509228 30 C 10.852222 9.419761 8.847004 2.838739 4.832689 31 C 14.573820 13.090441 12.553250 6.477042 1.158032 32 H 2.151787 2.100874 3.128989 8.564546 16.168054 33 H 2.153095 3.226286 2.128822 7.334005 14.511128 34 H 5.897460 4.200821 4.476115 4.095764 11.190801 35 H 7.401828 6.848958 6.548144 5.492736 10.938606 36 H 6.015820 4.868327 4.027366 2.570665 9.722535 37 H 10.054395 8.028765 8.069392 3.351701 7.732242 38 H 11.851377 9.951227 9.796966 4.099476 5.634630 39 H 13.955133 12.179210 11.887832 5.847113 3.488652 40 H 12.498380 11.270022 10.563699 4.858504 3.489135 41 H 10.072597 8.790491 8.116129 2.463627 5.650712 42 H 3.932004 3.305297 2.070183 4.945758 12.132661 43 H 4.146389 2.796539 2.086435 5.127387 12.455928 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058645 3.622936 1.516484 0.000000 15 C 4.630091 4.123108 2.682686 1.560915 0.000000 16 C 5.026351 5.057851 3.890887 2.586395 1.481511 17 C 5.718662 5.738922 4.980606 3.820033 2.454174 18 C 6.263301 5.854231 5.294639 4.365496 2.817858 19 C 5.706687 4.907835 4.480995 3.867425 2.423213 20 C 4.783547 3.852573 3.153216 2.665951 1.471818 21 C 5.471931 4.789800 2.596760 1.469773 1.577301 22 C 6.610763 6.175804 3.881186 2.616043 2.671875 23 C 8.507160 8.406347 6.082106 4.783924 4.869876 24 C 8.797492 8.378407 6.036746 4.829442 4.723227 25 C 10.196527 9.648344 7.316209 6.184787 5.964145 26 C 11.282948 10.874027 8.501213 7.331720 7.179668 27 C 12.574816 12.065553 9.705585 8.582969 8.358320 28 C 12.881599 12.164922 9.877399 8.846294 8.505742 29 C 11.952919 11.092625 8.887675 7.932438 7.518623 30 C 10.587763 9.787954 7.558014 6.561091 6.185813 31 C 14.280583 13.503621 11.239729 10.244321 9.867780 32 H 1.080353 3.137430 4.463952 4.873960 5.392478 33 H 3.152731 1.080371 2.872464 4.071852 4.445293 34 H 5.138920 5.500015 4.171093 2.766603 2.224219 35 H 7.325750 6.901752 6.326230 5.358696 3.800647 36 H 5.939811 4.879370 2.758621 2.181506 2.210484 37 H 9.279989 9.329178 7.023211 5.722601 5.843346 38 H 11.212606 10.992052 8.604574 7.386513 7.348297 39 H 13.428718 13.007902 10.624316 9.478386 9.295619 40 H 12.381693 11.370638 9.270408 8.414732 7.923639 41 H 9.910417 8.972948 6.840124 5.934842 5.484556 42 H 4.145068 2.665482 1.087028 2.177605 2.912054 43 H 3.901838 3.166302 1.093321 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452998 0.000000 19 C 2.758868 2.369196 1.346077 0.000000 20 C 2.442433 2.733712 2.358425 1.332742 0.000000 21 C 2.635680 3.734948 4.063655 3.638041 2.650373 22 C 3.088538 4.138907 4.660733 4.591240 3.875160 23 C 4.716127 5.576564 6.321857 6.624557 6.135213 24 C 4.820726 5.567672 6.005750 6.185737 5.770130 25 C 6.076205 6.648017 6.898115 7.102400 6.836063 26 C 7.139622 7.692889 8.056878 8.377249 8.136092 27 C 8.347973 8.798238 9.028990 9.348999 9.199436 28 C 8.633287 8.990278 8.995423 9.219073 9.149639 29 C 7.788576 8.125465 7.983842 8.086956 8.024924 30 C 6.478508 6.915734 6.870076 6.947092 6.785841 31 C 9.999301 10.284429 10.206258 10.434075 10.433150 32 H 5.544799 6.156189 6.826740 6.427171 5.617184 33 H 5.554158 6.156244 6.029374 4.912755 3.902702 34 H 1.082994 2.110140 3.400627 3.841613 3.432885 35 H 3.304146 2.190323 1.088587 2.162420 3.331262 36 H 3.477786 4.390933 4.382272 3.706244 2.727263 37 H 5.538491 6.342290 7.177138 7.585968 7.140522 38 H 7.183816 7.806490 8.354299 8.744122 8.444137 39 H 9.205623 9.653390 9.956235 10.337792 10.192208 40 H 8.290975 8.543920 8.222284 8.238376 8.248188 41 H 5.939558 6.357852 6.163042 6.097830 5.930492 42 H 4.315989 5.255446 5.274549 4.259643 2.958281 43 H 4.670259 5.864391 6.283175 5.524000 4.197004 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889543 2.424053 0.000000 24 C 3.613847 2.216932 1.368220 0.000000 25 C 4.865863 3.587786 2.539875 1.475228 0.000000 26 C 6.100914 4.723393 3.020294 2.507315 1.401422 27 C 7.285680 5.975240 4.404354 3.778543 2.422139 28 C 7.450707 6.306153 5.207725 4.267537 2.792420 29 C 6.488252 5.517872 4.955800 3.765195 2.422334 30 C 5.126346 4.131486 3.774833 2.485974 1.400776 31 C 8.831507 7.726766 6.621535 5.705483 4.230377 32 H 6.297330 7.325356 9.051898 9.463117 10.891660 33 H 5.004947 6.456877 8.791505 8.601572 9.775762 34 H 2.958427 3.054230 4.257364 4.664332 6.007888 35 H 4.882082 5.286705 6.702695 6.299702 7.006773 36 H 1.085501 2.132713 4.487615 3.914822 4.949140 37 H 4.931509 3.482868 1.080120 2.213078 2.945962 38 H 6.298316 4.843651 2.718542 2.735317 2.162842 39 H 8.231109 6.870132 5.065362 4.654247 3.406312 40 H 6.949326 6.155244 5.899435 4.635146 3.406689 41 H 4.468834 3.733014 4.043202 2.677205 2.147321 42 H 2.751397 4.143584 6.476994 6.201778 7.348571 43 H 3.087654 4.117420 6.093174 6.141819 7.421082 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407698 1.386855 0.000000 31 C 3.721598 2.455544 1.437957 2.455465 3.722567 32 H 11.915062 13.234418 13.614922 12.740916 11.365914 33 H 11.059557 12.181587 12.161579 11.015686 9.766438 34 H 6.925254 8.205034 8.662661 7.960909 6.634052 35 H 8.108795 8.964799 8.854972 7.867104 6.880773 36 H 6.273117 7.337233 7.316503 6.226973 4.935280 37 H 2.908851 4.244466 5.283940 5.315341 4.317335 38 H 1.084479 2.132798 3.385556 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874887 40 H 3.874801 3.409079 2.155661 1.084227 2.150279 41 H 3.394477 3.874154 3.393444 2.147255 1.083372 42 H 8.615715 9.730550 9.748897 8.657775 7.388429 43 H 8.523881 9.739753 9.983878 9.070052 7.753019 31 32 33 34 35 31 C 0.000000 32 H 15.027334 0.000000 33 H 13.451863 4.168926 0.000000 34 H 10.058767 5.528086 6.131064 0.000000 35 H 9.979501 7.856247 7.020239 4.186051 0.000000 36 H 8.635677 6.862981 4.858767 3.969442 5.130702 37 H 6.626199 9.746396 9.768497 4.951864 7.500173 38 H 4.586270 11.770372 11.275344 6.808535 8.466330 39 H 2.674213 14.048089 13.162839 8.982025 9.872129 40 H 2.674195 13.215004 11.195953 8.583418 8.043757 41 H 4.599859 10.737616 8.880346 6.245677 6.217286 42 H 11.057519 5.194268 2.568166 4.799998 6.248266 43 H 11.346361 4.809674 3.514611 4.755879 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626504 2.240987 0.000000 39 H 8.338398 4.694446 2.459316 0.000000 40 H 6.546117 6.338418 4.959185 4.301993 0.000000 41 H 4.126962 4.792741 4.296606 4.958212 2.482295 42 H 2.485803 7.482428 8.850133 10.701355 8.920647 43 H 3.242074 6.968859 8.560517 10.613183 9.504439 41 42 43 41 H 0.000000 42 H 6.565453 0.000000 43 H 7.117870 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637785 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062994169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000029 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2172 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3402 2663. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000393 -0.000000474 -0.000000869 2 9 0.000000248 0.000001495 -0.000000061 3 9 0.000000318 0.000001242 0.000000688 4 8 0.000000218 0.000000786 -0.000001960 5 1 0.000000141 0.000001424 0.000000131 6 7 0.000000857 0.000002857 -0.000000400 7 7 0.000000181 0.000001827 -0.000000604 8 7 0.000000523 0.000001726 -0.000000127 9 7 -0.000000194 -0.000000392 -0.000000237 10 7 -0.000000565 -0.000003347 0.000001041 11 6 0.000000478 0.000002408 -0.000000147 12 6 -0.000000214 0.000001881 0.000000006 13 6 0.000000356 0.000000949 0.000000006 14 6 -0.000000292 -0.000000304 0.000000165 15 6 0.000000747 0.000001147 0.000000915 16 6 0.000000009 0.000001374 -0.000000152 17 6 0.000000141 0.000000487 0.000000078 18 6 0.000000077 0.000002232 0.000000675 19 6 -0.000000282 0.000000980 0.000000770 20 6 0.000000563 0.000001154 0.000001590 21 6 0.000000237 0.000000665 -0.000000823 22 6 -0.000000237 -0.000000046 -0.000000085 23 6 -0.000000136 -0.000000927 -0.000001229 24 6 -0.000000009 -0.000001315 -0.000000237 25 6 -0.000000146 -0.000001594 -0.000000213 26 6 -0.000000386 -0.000002197 -0.000000486 27 6 -0.000000447 -0.000002556 0.000000088 28 6 -0.000000314 -0.000002490 0.000000193 29 6 -0.000000304 -0.000002108 0.000000806 30 6 -0.000000366 -0.000001539 0.000000461 31 6 -0.000000404 -0.000003981 -0.000000450 32 1 0.000000285 0.000002872 -0.000000539 33 1 0.000000330 0.000001663 0.000000971 34 1 0.000000154 0.000001095 -0.000000635 35 1 0.000000318 0.000000857 0.000001155 36 1 0.000000093 -0.000000097 0.000000629 37 1 -0.000000167 -0.000000863 -0.000001393 38 1 -0.000000505 -0.000001823 -0.000000990 39 1 -0.000000474 -0.000002797 -0.000000852 40 1 -0.000000279 -0.000002520 0.000001059 41 1 -0.000000227 -0.000001525 0.000000825 42 1 0.000000194 0.000000822 0.000000510 43 1 -0.000000126 0.000000951 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003981 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001024 RMS 0.000000173 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 93 99 116 117 118 119 120 121 122 123 128 129 130 136 145 146 153 169 173 178 179 181 184 DE= 5.91D-12 DEPred=-1.27D-11 R=-4.64D-01 Trust test=-4.64D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00025 0.00118 0.00148 0.00250 0.00372 Eigenvalues --- 0.00921 0.01027 0.01293 0.01590 0.01690 Eigenvalues --- 0.01738 0.01822 0.01899 0.01926 0.01988 Eigenvalues --- 0.02060 0.02094 0.02143 0.02163 0.02185 Eigenvalues --- 0.02198 0.02208 0.02234 0.02265 0.02353 Eigenvalues --- 0.02366 0.02537 0.02693 0.02752 0.03067 Eigenvalues --- 0.03186 0.03587 0.03766 0.04477 0.05180 Eigenvalues --- 0.05365 0.05843 0.06231 0.06599 0.06982 Eigenvalues --- 0.07389 0.08063 0.08998 0.09544 0.11401 Eigenvalues --- 0.12570 0.13653 0.14158 0.14806 0.14925 Eigenvalues --- 0.15223 0.15780 0.15864 0.16000 0.16089 Eigenvalues --- 0.16124 0.17031 0.17504 0.18389 0.20078 Eigenvalues --- 0.21350 0.21807 0.22158 0.22359 0.22970 Eigenvalues --- 0.23577 0.23844 0.24334 0.24753 0.24963 Eigenvalues --- 0.25215 0.25949 0.26634 0.27238 0.27855 Eigenvalues --- 0.28800 0.29511 0.30440 0.31066 0.31972 Eigenvalues --- 0.32351 0.32871 0.33528 0.34207 0.34448 Eigenvalues --- 0.34974 0.35086 0.35166 0.35238 0.35418 Eigenvalues --- 0.35462 0.35519 0.35678 0.35743 0.35900 Eigenvalues --- 0.35953 0.36240 0.36578 0.40317 0.40524 Eigenvalues --- 0.41448 0.42486 0.45074 0.45289 0.45743 Eigenvalues --- 0.46187 0.46314 0.47824 0.48498 0.48723 Eigenvalues --- 0.49629 0.51138 0.51696 0.52109 0.52705 Eigenvalues --- 0.54456 0.55538 0.56429 0.60139 0.61411 Eigenvalues --- 0.64016 0.67933 1.28023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.24399337D-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: 0.94195 0.05805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98067 -0.00000 -0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00001 -0.00001 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64830 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00001 0.00001 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 0.00000 1.96315 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 -0.00000 0.00000 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0.01176 D91 0.00483 -0.00000 -0.00000 -0.00001 -0.00001 0.00482 D92 -3.13113 -0.00000 -0.00000 -0.00002 -0.00002 -3.13115 D93 3.13655 -0.00000 0.00000 0.00001 0.00001 3.13656 D94 -0.00394 -0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00376 0.00000 0.00000 0.00001 0.00001 -0.00375 D96 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 0.00000 0.00000 0.00001 0.00001 -0.00246 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D100 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D101 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D103 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D104 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D105 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.669499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646994 5.300933 7.296897 2 9 0 -1.111872 7.920837 3.842899 3 9 0 3.888488 9.620331 3.883576 4 8 0 3.115304 5.624563 4.903754 5 1 0 3.257246 5.387660 3.965618 6 7 0 5.256084 7.457401 0.950121 7 7 0 4.349341 6.053435 2.457872 8 7 0 4.951166 7.088710 3.082005 9 7 0 2.054250 7.542700 8.479321 10 7 0 -0.390978 9.413469 15.446535 11 6 0 4.555448 6.320476 1.180836 12 6 0 5.483297 7.914955 2.169692 13 6 0 4.939532 7.173779 4.534410 14 6 0 3.539830 6.927072 5.063269 15 6 0 2.419456 8.005389 4.927427 16 6 0 1.063601 7.509122 4.595380 17 6 0 0.117090 8.359793 4.155089 18 6 0 0.345458 9.791138 4.256615 19 6 0 1.633057 10.179856 4.202715 20 6 0 2.658647 9.344433 4.365284 21 6 0 3.075532 7.577872 6.296605 22 6 0 2.296288 6.917833 7.364832 23 6 0 1.009199 5.522541 8.872345 24 6 0 1.323808 6.765011 9.351215 25 6 0 0.953307 7.318352 10.667589 26 6 0 0.295742 6.536100 11.626587 27 6 0 -0.053216 7.070069 12.856658 28 6 0 0.257738 8.404727 13.144196 29 6 0 0.917646 9.195889 12.197715 30 6 0 1.260939 8.651193 10.969374 31 6 0 -0.101634 8.963443 14.419503 32 1 0 4.187339 5.673251 0.398047 33 1 0 6.011100 8.818767 2.437551 34 1 0 0.834578 6.458317 4.722790 35 1 0 -0.486054 10.427053 4.555311 36 1 0 3.702728 8.371929 6.689558 37 1 0 0.445296 4.733777 9.348291 38 1 0 0.056319 5.499088 11.418312 39 1 0 -0.561609 6.461236 13.595617 40 1 0 1.156174 10.228354 12.427210 41 1 0 1.771487 9.254502 10.228394 42 1 0 5.325998 8.148754 4.820240 43 1 0 5.584855 6.391890 4.943746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138613 0.000000 3 F 5.944094 5.281433 0.000000 4 O 2.826270 4.926185 4.195800 0.000000 5 H 3.701061 5.051855 4.280269 0.977941 0.000000 6 N 7.612978 7.009550 3.892781 4.855249 4.168021 7 N 5.593308 5.935515 3.868820 2.772926 1.977176 8 N 5.646150 6.166994 2.860229 2.972017 2.558067 9 N 2.567003 5.627053 5.366735 4.194016 5.144406 10 N 9.353228 11.721434 12.331205 11.738827 12.701501 11 C 6.848706 6.462681 4.317255 4.051966 3.210995 12 C 6.916543 6.804110 2.896399 4.281166 3.816789 13 C 4.688251 6.136430 2.741149 2.421631 2.518697 14 C 3.349066 4.910723 2.960892 1.379202 1.911670 15 C 3.677658 3.695081 2.419859 2.480544 2.911954 16 C 3.537604 2.338465 3.597757 2.802881 3.115972 17 C 4.644156 1.341825 3.985739 4.126896 4.327824 18 C 5.576670 2.406865 3.566706 5.044916 5.287136 19 C 5.777373 3.573131 2.345610 4.841405 5.065506 20 C 5.095850 4.064028 1.349322 3.786280 4.021704 21 C 2.868058 4.865455 3.264237 2.399382 3.203678 22 C 1.743721 5.002557 4.685908 2.898317 3.849614 23 C 1.714040 5.962055 7.068947 4.493974 5.398878 24 C 2.543265 6.132701 6.680233 4.928488 5.885570 25 C 3.989079 7.155721 7.741914 6.384744 7.345211 26 C 4.700823 8.030235 9.076041 7.346925 8.293363 27 C 6.077130 9.115505 10.127047 8.682033 9.635365 28 C 6.764206 9.414038 10.020934 9.154228 10.116622 29 C 6.302432 8.691815 8.839171 8.413438 9.367164 30 C 4.986017 7.546543 7.619172 7.027867 7.980507 31 C 8.197755 10.675774 11.285314 10.585192 11.547814 32 H 7.361121 6.708224 5.274246 4.631741 3.697864 33 H 7.418478 7.315600 2.690535 4.966964 4.657381 34 H 2.936935 2.588791 4.475375 2.435078 2.754803 35 H 6.192196 2.679608 4.498738 6.012911 6.305198 36 H 3.745119 5.611357 3.076776 3.328991 4.064993 37 H 2.444169 6.549157 8.099202 5.260831 6.108010 38 H 4.422169 8.038434 9.404382 7.198097 8.111781 39 H 6.774814 9.876676 11.140331 9.474608 10.415042 40 H 7.130252 9.173825 8.990490 9.035235 9.972230 41 H 4.923401 7.132108 6.698674 6.582863 7.508815 42 H 5.270577 6.515620 2.260379 3.356439 3.554399 43 H 4.715320 6.956701 3.797954 2.586324 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184911 1.350381 0.000000 9 N 8.182167 6.613864 6.142414 0.000000 10 N 15.679971 14.229048 13.668380 7.617151 0.000000 11 C 1.355256 1.320838 2.088353 7.811383 15.412459 12 C 1.322246 2.198673 1.340955 7.190852 14.595452 13 C 3.609400 2.432181 1.454941 4.901355 12.349292 14 C 4.488292 2.864724 2.437910 3.775626 11.377417 15 C 4.915863 3.692328 3.264267 3.600473 10.978746 16 C 5.555853 4.181394 4.192877 4.008430 11.112601 17 C 6.123347 5.109969 5.112284 4.808244 11.351877 18 C 6.363448 5.765153 5.467666 5.080028 11.220484 19 C 5.578302 5.239278 4.671298 5.041959 11.450220 20 C 4.687313 4.162611 3.462764 4.531759 11.493437 21 C 5.775310 4.322311 3.753790 2.410083 9.955266 22 C 7.085199 5.388921 5.041844 1.300433 8.874881 23 C 9.194637 7.251473 7.177746 2.308169 7.766581 24 C 9.301644 7.561638 7.250207 1.377877 6.863508 25 C 10.628377 8.973991 8.577687 2.459863 5.388408 26 C 11.808501 10.036432 9.746191 3.743111 4.831442 27 C 13.042405 11.338025 10.981259 4.881176 3.508998 28 C 13.212734 11.681922 11.180692 5.072633 2.595988 29 C 12.180014 10.794262 10.188506 4.225086 3.509226 30 C 10.852270 9.419780 8.847018 2.838744 4.832686 31 C 14.573865 13.090452 12.553257 6.477044 1.158032 32 H 2.151788 2.100872 3.128991 8.564572 16.168092 33 H 2.153095 3.226286 2.128821 7.334030 14.511165 34 H 5.897535 4.200875 4.476145 4.095731 11.190782 35 H 7.401917 6.849003 6.548170 5.492766 10.938699 36 H 6.015846 4.868335 4.027368 2.570671 9.722545 37 H 10.054404 8.028756 8.069381 3.351699 7.732234 38 H 11.851394 9.951222 9.796961 4.099481 5.634628 39 H 13.955158 12.179207 11.887828 5.847116 3.488652 40 H 12.498440 11.270047 10.563721 4.858509 3.489132 41 H 10.072652 8.790516 8.116150 2.463630 5.650709 42 H 3.932006 3.305299 2.070182 4.945757 12.132661 43 H 4.146377 2.796536 2.086433 5.127360 12.455885 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481682 2.537108 0.000000 14 C 4.058661 3.622950 1.516484 0.000000 15 C 4.630156 4.123155 2.682690 1.560916 0.000000 16 C 5.026429 5.057903 3.890889 2.586390 1.481513 17 C 5.718743 5.738977 4.980609 3.820030 2.454179 18 C 6.263381 5.854289 5.294644 4.365498 2.817863 19 C 5.706745 4.907882 4.480993 3.867420 2.423208 20 C 4.783605 3.852619 3.153217 2.665952 1.471821 21 C 5.471955 4.789820 2.596752 1.469772 1.577294 22 C 6.610783 6.175821 3.881178 2.616042 2.671870 23 C 8.507168 8.406353 6.082088 4.783917 4.869881 24 C 8.797512 8.378425 6.036735 4.829441 4.723228 25 C 10.196552 9.648368 7.316200 6.184788 5.964149 26 C 11.282965 10.874044 8.501200 7.331719 7.179674 27 C 12.574837 12.065574 9.705571 8.582968 8.358328 28 C 12.881631 12.164953 9.877391 8.846297 8.505750 29 C 11.952959 11.092665 8.887674 7.932445 7.518631 30 C 10.587801 9.787991 7.558014 6.561099 6.185819 31 C 14.280616 13.503653 11.239720 10.244324 9.867789 32 H 1.080353 3.137431 4.463953 4.873975 5.392547 33 H 3.152732 1.080371 2.872466 4.071865 4.445332 34 H 5.139000 5.500064 4.171094 2.766595 2.224218 35 H 7.325832 6.901809 6.326232 5.358697 3.800646 36 H 5.939833 4.879390 2.758607 2.181504 2.210485 37 H 9.279994 9.329182 7.023191 5.722595 5.843354 38 H 11.212616 10.992064 8.604561 7.386511 7.348302 39 H 13.428733 13.007919 10.624300 9.478384 9.295626 40 H 12.381741 11.370686 9.270411 8.414743 7.923648 41 H 9.910462 8.972993 6.840130 5.934853 5.484560 42 H 4.145070 2.665485 1.087028 2.177605 2.912049 43 H 3.901829 3.166295 1.093320 2.117270 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416213 1.453000 0.000000 19 C 2.758855 2.369187 1.346074 0.000000 20 C 2.442434 2.733717 2.358431 1.332740 0.000000 21 C 2.635671 3.734952 4.063669 3.638053 2.650383 22 C 3.088528 4.138913 4.660754 4.591258 3.875175 23 C 4.716132 5.576591 6.321901 6.624592 6.135238 24 C 4.820724 5.567695 6.005794 6.185778 5.770158 25 C 6.076206 6.648046 6.898169 7.102454 6.836099 26 C 7.139625 7.692922 8.056936 8.377305 8.136128 27 C 8.347980 8.798279 9.029059 9.349065 9.199477 28 C 8.633295 8.990320 8.995494 9.219147 9.149684 29 C 7.788580 8.125501 7.983907 8.087028 8.024969 30 C 6.478509 6.915764 6.870132 6.947155 6.785881 31 C 9.999310 10.284475 10.206334 10.434153 10.433198 32 H 5.544886 6.156281 6.826829 6.427234 5.617245 33 H 5.554201 6.156293 6.029428 4.912803 3.902745 34 H 1.082994 2.110138 3.400625 3.841601 3.432886 35 H 3.304142 2.190325 1.088586 2.162420 3.331265 36 H 3.477788 4.390954 4.382308 3.706282 2.727292 37 H 5.538502 6.342323 7.177188 7.586006 7.140548 38 H 7.183819 7.806518 8.354351 8.744170 8.444169 39 H 9.205631 9.653430 9.956303 10.337857 10.192248 40 H 8.290980 8.543957 8.222350 8.238452 8.248236 41 H 5.939554 6.357874 6.163090 6.097889 5.930531 42 H 4.315984 5.255443 5.274550 4.259639 2.958275 43 H 4.670258 5.864390 6.283177 5.523995 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216932 1.368220 0.000000 25 C 4.865870 3.587787 2.539874 1.475228 0.000000 26 C 6.100920 4.723395 3.020293 2.507317 1.401423 27 C 7.285687 5.975241 4.404352 3.778543 2.422139 28 C 7.450715 6.306155 5.207725 4.267538 2.792420 29 C 6.488262 5.517875 4.955799 3.765196 2.422334 30 C 5.126357 4.131490 3.774833 2.485976 1.400777 31 C 8.831515 7.726767 6.621533 5.705482 4.230376 32 H 6.297355 7.325377 9.051907 9.463137 10.891685 33 H 5.004965 6.456894 8.791513 8.601591 9.775789 34 H 2.958408 3.054200 4.257344 4.664304 6.007861 35 H 4.882093 5.286724 6.702746 6.299750 7.006833 36 H 1.085501 2.132713 4.487613 3.914826 4.949149 37 H 4.931511 3.482869 1.080120 2.213075 2.945955 38 H 6.298323 4.843655 2.718543 2.735320 2.162844 39 H 8.231114 6.870133 5.065360 4.654248 3.406312 40 H 6.949338 6.155248 5.899435 4.635148 3.406690 41 H 4.468846 3.733018 4.043201 2.677204 2.147321 42 H 2.751392 4.143580 6.476983 6.201774 7.348571 43 H 3.087634 4.117396 6.093134 6.141785 7.421048 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915080 13.234440 13.614956 12.740959 11.365954 33 H 11.059578 12.181612 12.161614 11.015729 9.766479 34 H 6.925230 8.205013 8.662640 7.960886 6.634026 35 H 8.108863 8.964879 8.855053 7.867176 6.880833 36 H 6.273123 7.337240 7.316514 6.226988 4.935296 37 H 2.908843 4.244457 5.283933 5.315334 4.317329 38 H 1.084479 2.132796 3.385555 3.875008 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874886 40 H 3.874801 3.409078 2.155661 1.084227 2.150279 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615711 9.730546 9.748899 8.657782 7.388437 43 H 8.523841 9.739710 9.983840 9.070023 7.752993 31 32 33 34 35 31 C 0.000000 32 H 15.027370 0.000000 33 H 13.451900 4.168927 0.000000 34 H 10.058747 5.528177 6.131103 0.000000 35 H 9.979589 7.856340 7.020293 4.186046 0.000000 36 H 8.635688 6.863004 4.858787 3.969430 5.130735 37 H 6.626190 9.746402 9.768502 4.951852 7.500230 38 H 4.586267 11.770382 11.275360 6.808511 8.466391 39 H 2.674211 14.048105 13.162860 8.982004 9.872210 40 H 2.674194 13.215055 11.196005 8.583396 8.043829 41 H 4.599858 10.737663 8.880395 6.245648 6.217333 42 H 11.057520 5.194271 2.568168 4.799993 6.248262 43 H 11.346321 4.809665 3.514603 4.755877 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626509 2.240980 0.000000 39 H 8.338403 4.694438 2.459313 0.000000 40 H 6.546136 6.338412 4.959185 4.301992 0.000000 41 H 4.126983 4.792735 4.296607 4.958211 2.482296 42 H 2.485792 7.482416 8.850130 10.701349 8.920659 43 H 3.242039 6.968817 8.560479 10.613137 9.504415 41 42 43 41 H 0.000000 42 H 6.565467 0.000000 43 H 7.117852 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277816 0.0637782 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4026244841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000035 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1926 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000000359 -0.000000844 2 9 -0.000000359 0.000001101 -0.000000102 3 9 -0.000000957 0.000001154 0.000001670 4 8 -0.000000175 0.000000230 -0.000000728 5 1 0.000000181 0.000001810 -0.000000069 6 7 0.000000757 0.000002970 -0.000001382 7 7 0.000000767 0.000002494 0.000000175 8 7 0.000000422 0.000000869 -0.000001945 9 7 -0.000000519 -0.000000182 0.000000727 10 7 -0.000000674 -0.000003509 0.000000858 11 6 -0.000000014 0.000002837 0.000000558 12 6 -0.000000375 0.000001277 0.000001902 13 6 0.000000124 0.000001334 -0.000000350 14 6 0.000000725 0.000000286 -0.000001660 15 6 0.000000514 0.000000995 -0.000000619 16 6 -0.000000982 0.000001219 -0.000000461 17 6 0.000001541 0.000001191 0.000000973 18 6 -0.000000538 0.000000608 0.000000432 19 6 0.000002038 0.000001914 0.000001435 20 6 0.000000507 0.000000902 0.000000086 21 6 -0.000000721 0.000000076 0.000001862 22 6 0.000000191 -0.000000866 -0.000000672 23 6 -0.000000827 -0.000000524 -0.000000999 24 6 0.000000441 -0.000000887 -0.000000480 25 6 -0.000000327 -0.000001164 -0.000000232 26 6 -0.000000269 -0.000002597 -0.000001239 27 6 -0.000001093 -0.000001798 0.000000203 28 6 -0.000000341 -0.000003235 -0.000000041 29 6 -0.000000353 -0.000001606 0.000001047 30 6 -0.000000023 -0.000002640 0.000000143 31 6 -0.000000319 -0.000003350 0.000000404 32 1 0.000000478 0.000002837 -0.000000796 33 1 0.000000254 0.000001882 0.000000814 34 1 0.000000256 0.000001198 -0.000000907 35 1 0.000000092 0.000001427 0.000001151 36 1 -0.000000091 0.000000316 0.000000318 37 1 -0.000000252 -0.000001321 -0.000001620 38 1 0.000000071 -0.000001762 -0.000001013 39 1 -0.000000358 -0.000002943 -0.000000698 40 1 -0.000000310 -0.000002575 0.000000943 41 1 0.000000005 -0.000001213 0.000000631 42 1 0.000000121 0.000000934 0.000000613 43 1 0.000000312 0.000000670 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001375 RMS 0.000000338 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= 9.23D-11 DEPred=-5.67D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00041 0.00191 0.00282 0.00305 0.00734 Eigenvalues --- 0.00931 0.01232 0.01451 0.01680 0.01749 Eigenvalues --- 0.01818 0.01845 0.01932 0.01977 0.02034 Eigenvalues --- 0.02087 0.02116 0.02157 0.02168 0.02178 Eigenvalues --- 0.02206 0.02207 0.02258 0.02282 0.02366 Eigenvalues --- 0.02493 0.02561 0.02752 0.02906 0.03159 Eigenvalues --- 0.03317 0.03650 0.03798 0.05138 0.05403 Eigenvalues --- 0.05726 0.05897 0.06406 0.06695 0.07031 Eigenvalues --- 0.07419 0.08172 0.08948 0.09778 0.12102 Eigenvalues --- 0.12862 0.13453 0.14450 0.14726 0.14922 Eigenvalues --- 0.15146 0.15770 0.15880 0.16001 0.16093 Eigenvalues --- 0.16198 0.17058 0.17758 0.18468 0.20547 Eigenvalues --- 0.21138 0.21873 0.22160 0.22445 0.23174 Eigenvalues --- 0.23753 0.23844 0.24400 0.24802 0.25053 Eigenvalues --- 0.25347 0.25964 0.26857 0.27673 0.28027 Eigenvalues --- 0.29264 0.29855 0.30434 0.31623 0.32250 Eigenvalues --- 0.32438 0.32770 0.33396 0.34267 0.34473 Eigenvalues --- 0.34958 0.35101 0.35225 0.35275 0.35425 Eigenvalues --- 0.35517 0.35557 0.35727 0.35743 0.35939 Eigenvalues --- 0.36083 0.36482 0.37011 0.40315 0.41192 Eigenvalues --- 0.42096 0.42561 0.45634 0.45727 0.45922 Eigenvalues --- 0.46108 0.47783 0.48024 0.48592 0.49140 Eigenvalues --- 0.49363 0.51198 0.51781 0.52263 0.52673 Eigenvalues --- 0.54827 0.55464 0.56342 0.60263 0.61676 Eigenvalues --- 0.63950 0.67989 1.28250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.13481964D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.07046719D-04 Quartic linear search produced a step of -0.73628. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 0.00000 -0.00000 2.78134 R25 2.98065 0.00000 0.00001 -0.00000 0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 -0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 0.00000 0.00000 -0.00000 -0.00000 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 -0.00000 0.00000 -0.00000 2.00579 A23 2.00202 -0.00000 -0.00001 0.00000 -0.00001 2.00202 A24 2.11736 -0.00000 -0.00000 -0.00000 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2.10661 A62 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10124 A63 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07532 A64 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 0.00000 -0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00860 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13764 0.00000 0.00001 0.00000 0.00001 3.13766 D3 -0.00905 -0.00000 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-0.00001 -2.98092 D22 1.22531 0.00000 0.00000 -0.00001 -0.00001 1.22530 D23 2.30589 -0.00000 -0.00002 -0.00002 -0.00004 2.30585 D24 0.15261 -0.00000 -0.00002 -0.00002 -0.00003 0.15258 D25 -1.92436 -0.00000 -0.00002 -0.00002 -0.00003 -1.92439 D26 -0.00557 -0.00000 -0.00000 -0.00000 -0.00000 -0.00557 D27 -3.13535 -0.00000 -0.00001 -0.00000 -0.00001 -3.13536 D28 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D29 -3.13784 0.00000 0.00000 -0.00000 0.00000 -3.13784 D30 1.20779 0.00000 0.00002 -0.00000 0.00001 1.20781 D31 -1.29200 0.00000 0.00003 -0.00000 0.00002 -1.29198 D32 -2.59608 0.00000 0.00002 0.00000 0.00002 -2.59606 D33 -2.96640 0.00000 0.00001 -0.00000 0.00001 -2.96639 D34 0.81699 -0.00000 0.00002 -0.00000 0.00002 0.81701 D35 -0.48709 0.00000 0.00001 0.00000 0.00002 -0.48707 D36 -0.86413 0.00000 0.00002 -0.00001 0.00001 -0.86412 D37 2.91926 -0.00000 0.00002 -0.00001 0.00002 2.91928 D38 1.61519 0.00000 0.00002 -0.00000 0.00001 1.61520 D39 -0.03992 -0.00000 -0.00000 -0.00000 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0.00000 1.22943 D58 -2.04938 0.00000 0.00002 0.00000 0.00002 -2.04936 D59 -0.20650 0.00000 0.00000 -0.00000 0.00000 -0.20649 D60 -2.55851 0.00000 0.00001 -0.00000 0.00001 -2.55851 D61 2.32195 -0.00000 -0.00001 -0.00000 -0.00002 2.32194 D62 -0.03006 0.00000 -0.00001 -0.00000 -0.00001 -0.03007 D63 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D64 -0.21001 0.00000 0.00000 0.00000 0.00001 -0.21001 D65 -0.02282 0.00000 0.00000 0.00000 0.00001 -0.02282 D66 2.91639 0.00000 0.00000 0.00001 0.00001 2.91640 D67 -2.83375 -0.00000 -0.00001 0.00000 -0.00000 -2.83375 D68 0.50801 0.00000 -0.00001 0.00001 -0.00000 0.50801 D69 0.50610 -0.00000 -0.00001 0.00000 -0.00001 0.50609 D70 -2.43533 -0.00000 -0.00001 0.00000 -0.00001 -2.43534 D71 -0.27036 0.00000 0.00001 -0.00000 0.00001 -0.27035 D72 2.65604 0.00000 0.00002 -0.00001 0.00001 2.65605 D73 2.74672 0.00000 0.00002 -0.00001 0.00001 2.74673 D74 -0.25209 -0.00000 -0.00001 0.00000 -0.00001 -0.25210 D75 -0.11270 -0.00000 -0.00001 -0.00001 -0.00002 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D94 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00375 -0.00000 -0.00001 -0.00000 -0.00001 -0.00375 D96 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D97 -0.00246 -0.00000 -0.00000 -0.00000 -0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13359 -0.00000 -0.00001 0.00000 -0.00001 3.13359 D100 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D103 3.13789 -0.00000 -0.00001 0.00000 -0.00001 3.13788 D104 -0.00214 -0.00000 -0.00001 0.00000 -0.00000 -0.00214 D105 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D106 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14066 D107 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.264056D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646990 5.300921 7.296900 2 9 0 -1.111857 7.920805 3.842900 3 9 0 3.888493 9.620332 3.883611 4 8 0 3.115332 5.624540 4.903766 5 1 0 3.257274 5.387637 3.965633 6 7 0 5.256016 7.457465 0.950117 7 7 0 4.349352 6.053444 2.457867 8 7 0 4.951166 7.088721 3.082001 9 7 0 2.054265 7.542685 8.479325 10 7 0 -0.390995 9.413507 15.446507 11 6 0 4.555416 6.320516 1.180831 12 6 0 5.483249 7.914999 2.169693 13 6 0 4.939550 7.173774 4.534408 14 6 0 3.539852 6.927053 5.063275 15 6 0 2.419471 8.005360 4.927425 16 6 0 1.063618 7.509090 4.595371 17 6 0 0.117104 8.359764 4.155098 18 6 0 0.345464 9.791110 4.256643 19 6 0 1.633061 10.179839 4.202750 20 6 0 2.658653 9.344413 4.365302 21 6 0 3.075545 7.577851 6.296611 22 6 0 2.296300 6.917813 7.364837 23 6 0 1.009186 5.522539 8.872343 24 6 0 1.323811 6.765004 9.351215 25 6 0 0.953310 7.318353 10.667586 26 6 0 0.295707 6.536119 11.626572 27 6 0 -0.053260 7.070099 12.856637 28 6 0 0.257733 8.404746 13.144181 29 6 0 0.917685 9.195888 12.197715 30 6 0 1.260983 8.651182 10.969380 31 6 0 -0.101646 8.963471 14.419480 32 1 0 4.187303 5.673297 0.398039 33 1 0 6.011033 8.818821 2.437558 34 1 0 0.834604 6.458280 4.722755 35 1 0 -0.486053 10.427017 4.555345 36 1 0 3.702729 8.371918 6.689561 37 1 0 0.445274 4.733778 9.348283 38 1 0 0.056261 5.499114 11.418292 39 1 0 -0.561682 6.461279 13.595585 40 1 0 1.156245 10.228344 12.427215 41 1 0 1.771565 9.254477 10.228410 42 1 0 5.326008 8.148749 4.820246 43 1 0 5.584884 6.391886 4.943732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138593 0.000000 3 F 5.944088 5.281435 0.000000 4 O 2.826277 4.926195 4.195813 0.000000 5 H 3.701063 5.051862 4.280289 0.977939 0.000000 6 N 7.612975 7.009471 3.892750 4.855253 4.168032 7 N 5.593325 5.935500 3.868828 2.772938 1.977192 8 N 5.646164 6.166975 2.860228 2.972026 2.558078 9 N 2.567004 5.627054 5.366712 4.194016 5.144403 10 N 9.353227 11.721411 12.331154 11.738824 12.701495 11 C 6.848709 6.462625 4.317243 4.051971 3.211006 12 C 6.916541 6.804049 2.896364 4.281167 3.816795 13 C 4.688271 6.136429 2.741150 2.421636 2.518699 14 C 3.349075 4.910729 2.960897 1.379203 1.911667 15 C 3.677652 3.695080 2.419857 2.480542 2.911946 16 C 3.537597 2.338463 3.597758 2.802886 3.115968 17 C 4.644135 1.341826 3.985739 4.126903 4.327829 18 C 5.576641 2.406867 3.566703 5.044922 5.287144 19 C 5.777352 3.573136 2.345607 4.841415 5.065520 20 C 5.095837 4.064026 1.349320 3.786285 4.021711 21 C 2.868058 4.865455 3.264227 2.399380 3.203673 22 C 1.743720 5.002555 4.685895 2.898317 3.849610 23 C 1.714040 5.962030 7.068929 4.493981 5.398880 24 C 2.543265 6.132690 6.680208 4.928490 5.885569 25 C 3.989079 7.155711 7.741881 6.384744 7.345209 26 C 4.700823 8.030201 9.076008 7.346930 8.293363 27 C 6.077131 9.115469 10.127008 8.682037 9.635366 28 C 6.764205 9.414021 10.020889 9.154226 10.116617 29 C 6.302432 8.691824 8.839127 8.413434 9.367157 30 C 4.986016 7.546557 7.619132 7.027862 7.980500 31 C 8.197753 10.675754 11.285265 10.585189 11.547807 32 H 7.361123 6.708164 5.274238 4.631747 3.697876 33 H 7.418469 7.315530 2.690476 4.966960 4.657384 34 H 2.936949 2.588790 4.475374 2.435079 2.754785 35 H 6.192160 2.679609 4.498735 6.012916 6.305204 36 H 3.745123 5.611347 3.076751 3.328992 4.064991 37 H 2.444166 6.549124 8.099185 5.260836 6.108011 38 H 4.422168 8.038385 9.404353 7.198103 8.111784 39 H 6.774814 9.876627 11.140293 9.474613 10.415043 40 H 7.130250 9.173847 8.990441 9.035227 9.972218 41 H 4.923401 7.132148 6.698635 6.582856 7.508806 42 H 5.270589 6.515618 2.260374 3.356441 3.554401 43 H 4.715359 6.956706 3.797954 2.586330 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613865 6.142412 0.000000 10 N 15.679928 14.229043 13.668369 7.617145 0.000000 11 C 1.355257 1.320838 2.088350 7.811368 15.412433 12 C 1.322247 2.198672 1.340953 7.190828 14.595412 13 C 3.609401 2.432179 1.454941 4.901360 12.349292 14 C 4.488277 2.864722 2.437907 3.775628 11.377412 15 C 4.915807 3.692307 3.264245 3.600478 10.978738 16 C 5.555785 4.181372 4.192855 4.008442 11.112599 17 C 6.123273 5.109954 5.112265 4.808238 11.351848 18 C 6.363374 5.765141 5.467649 5.080006 11.220428 19 C 5.578239 5.239274 4.671286 5.041933 11.450158 20 C 4.687255 4.162601 3.462748 4.531743 11.493400 21 C 5.775287 4.322309 3.753787 2.410081 9.955256 22 C 7.085180 5.388924 5.041845 1.300435 8.874877 23 C 9.194627 7.251487 7.177757 2.308169 7.766580 24 C 9.301623 7.561644 7.250210 1.377876 6.863505 25 C 10.628350 8.973994 8.577685 2.459860 5.388405 26 C 11.808481 10.036441 9.746197 3.743109 4.831442 27 C 13.042380 11.338033 10.981263 4.881174 3.508996 28 C 13.212697 11.681921 11.180684 5.072628 2.595988 29 C 12.179971 10.794254 10.188491 4.225082 3.509224 30 C 10.852229 9.419772 8.847004 2.838738 4.832684 31 C 14.573824 13.090448 12.553247 6.477038 1.158033 32 H 2.151788 2.100873 3.128988 8.564558 16.168067 33 H 2.153096 3.226284 2.128819 7.333995 14.511112 34 H 5.897462 4.200840 4.476116 4.095769 11.190813 35 H 7.401842 6.848992 6.548153 5.492741 10.938631 36 H 6.015824 4.868334 4.027366 2.570665 9.722530 37 H 10.054397 8.028771 8.069393 3.351701 7.732241 38 H 11.851383 9.951237 9.796973 4.099479 5.634628 39 H 13.955138 12.179218 11.887835 5.847114 3.488653 40 H 12.498387 11.270032 10.563696 4.858502 3.489131 41 H 10.072605 8.790503 8.116128 2.463625 5.650707 42 H 3.932006 3.305298 2.070184 4.945753 12.132648 43 H 4.146392 2.796534 2.086436 5.127380 12.455907 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537105 0.000000 14 C 4.058649 3.622934 1.516485 0.000000 15 C 4.630111 4.123104 2.682685 1.560915 0.000000 16 C 5.026375 5.057847 3.890887 2.586395 1.481513 17 C 5.718690 5.738917 4.980606 3.820033 2.454177 18 C 6.263332 5.854228 5.294641 4.365500 2.817863 19 C 5.706709 4.907828 4.480993 3.867425 2.423211 20 C 4.783567 3.852566 3.153215 2.665954 1.471820 21 C 5.471939 4.789798 2.596758 1.469774 1.577298 22 C 6.610771 6.175803 3.881187 2.616045 2.671873 23 C 8.507166 8.406345 6.082107 4.783924 4.869875 24 C 8.797501 8.378406 6.036745 4.829444 4.723227 25 C 10.196537 9.648343 7.316207 6.184789 5.964148 26 C 11.282956 10.874027 8.501215 7.331723 7.179666 27 C 12.574825 12.065553 9.705586 8.582972 8.358320 28 C 12.881609 12.164920 9.877393 8.846294 8.505746 29 C 11.952932 11.092623 8.887666 7.932440 7.518633 30 C 10.587775 9.787951 7.558006 6.561092 6.185823 31 C 14.280591 13.503616 11.239721 10.244319 9.867782 32 H 1.080353 3.137429 4.463951 4.873964 5.392502 33 H 3.152730 1.080370 2.872462 4.071844 4.445275 34 H 5.138934 5.500005 4.171089 2.766598 2.224218 35 H 7.325783 6.901749 6.326231 5.358699 3.800649 36 H 5.939817 4.879368 2.758615 2.181506 2.210485 37 H 9.279993 9.329175 7.023210 5.722600 5.843345 38 H 11.212613 10.992055 8.604583 7.386518 7.348291 39 H 13.428724 13.007902 10.624318 9.478388 9.295616 40 H 12.381706 11.370633 9.270394 8.414732 7.923652 41 H 9.910431 8.972944 6.840111 5.934843 5.484572 42 H 4.145069 2.665483 1.087028 2.177604 2.912046 43 H 3.901836 3.166306 1.093320 2.117274 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635678 3.734948 4.063659 3.638042 2.650376 22 C 3.088536 4.138906 4.660736 4.591240 3.875164 23 C 4.716126 5.576563 6.321860 6.624557 6.135217 24 C 4.820728 5.567678 6.005759 6.185744 5.770138 25 C 6.076211 6.648028 6.898129 7.102412 6.836073 26 C 7.139618 7.692886 8.056878 8.377251 8.136097 27 C 8.347973 8.798241 9.028996 9.349006 9.199443 28 C 8.633296 8.990295 8.995445 9.219093 9.149651 29 C 7.788595 8.125498 7.983880 8.086988 8.024944 30 C 6.478527 6.915766 6.870112 6.947122 6.785860 31 C 9.999309 10.284447 10.206280 10.434095 10.433162 32 H 5.544830 6.156226 6.826780 6.427200 5.617209 33 H 5.554139 6.156223 6.029352 4.912729 3.902677 34 H 1.082994 2.110138 3.400628 3.841606 3.432883 35 H 3.304145 2.190326 1.088587 2.162421 3.331265 36 H 3.477789 4.390941 4.382285 3.706255 2.727273 37 H 5.538490 6.342289 7.177141 7.585969 7.140525 38 H 7.183803 7.806472 8.354285 8.744114 8.444136 39 H 9.205616 9.653382 9.956231 10.337792 10.192211 40 H 8.291001 8.543964 8.222334 8.238418 8.248212 41 H 5.939587 6.357898 6.163095 6.097873 5.930519 42 H 4.315983 5.255439 5.274545 4.259635 2.958272 43 H 4.670262 5.864393 6.283178 5.523997 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613848 2.216932 1.368220 0.000000 25 C 4.865865 3.587786 2.539875 1.475228 0.000000 26 C 6.100917 4.723394 3.020293 2.507316 1.401423 27 C 7.285683 5.975240 4.404353 3.778543 2.422139 28 C 7.450707 6.306151 5.207724 4.267536 2.792418 29 C 6.488253 5.517872 4.955801 3.765195 2.422334 30 C 5.126348 4.131486 3.774834 2.485975 1.400777 31 C 8.831505 7.726762 6.621532 5.705479 4.230373 32 H 6.297340 7.325366 9.051906 9.463128 10.891672 33 H 5.004936 6.456868 8.791496 8.601562 9.775752 34 H 2.958424 3.054230 4.257367 4.664338 6.007897 35 H 4.882083 5.286704 6.702695 6.299708 7.006786 36 H 1.085501 2.132712 4.487614 3.914822 4.949140 37 H 4.931509 3.482867 1.080120 2.213078 2.945962 38 H 6.298320 4.843654 2.718541 2.735318 2.162842 39 H 8.231111 6.870132 5.065360 4.654247 3.406312 40 H 6.949326 6.155243 5.899435 4.635146 3.406688 41 H 4.468835 3.733014 4.043204 2.677205 2.147321 42 H 2.751393 4.143582 6.476992 6.201775 7.348566 43 H 3.087649 4.117418 6.093174 6.141813 7.421073 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400243 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416020 2.790842 2.407697 1.386854 0.000000 31 C 3.721595 2.455540 1.437955 2.455462 3.722563 32 H 11.915072 13.234429 13.614936 12.740934 11.365931 33 H 11.059550 12.181579 12.161566 11.015672 9.766425 34 H 6.925254 8.205039 8.662674 7.960931 6.634073 35 H 8.108790 8.964801 8.854993 7.867145 6.880811 36 H 6.273120 7.337235 7.316502 6.226970 4.935278 37 H 2.908849 4.244465 5.283940 5.315342 4.317336 38 H 1.084479 2.132798 3.385555 3.875009 3.404175 39 H 2.148891 1.084066 2.156912 3.408909 3.874886 40 H 3.874801 3.409079 2.155661 1.084226 2.150278 41 H 3.394478 3.874153 3.393442 2.147255 1.083371 42 H 8.615716 9.730549 9.748889 8.657763 7.388418 43 H 8.523881 9.739749 9.983862 9.070030 7.752998 31 32 33 34 35 31 C 0.000000 32 H 15.027347 0.000000 33 H 13.451848 4.168926 0.000000 34 H 10.058778 5.528107 6.131043 0.000000 35 H 9.979524 7.856290 7.020216 4.186052 0.000000 36 H 8.635673 6.862989 4.858756 3.969443 5.130712 37 H 6.626196 9.746402 9.768488 4.951867 7.500172 38 H 4.586266 11.770379 11.275342 6.808526 8.466308 39 H 2.674211 14.048096 13.162832 8.982023 9.872119 40 H 2.674194 13.215023 11.195935 8.583445 8.043814 41 H 4.599855 10.737637 8.880330 6.245706 6.217343 42 H 11.057508 5.194269 2.568162 4.799989 6.248259 43 H 11.346342 4.809670 3.514615 4.755880 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626510 2.240984 0.000000 39 H 8.338401 4.694443 2.459313 0.000000 40 H 6.546111 6.338419 4.959184 4.301993 0.000000 41 H 4.126956 4.792743 4.296607 4.958212 2.482293 42 H 2.485795 7.482426 8.850141 10.701356 8.920629 43 H 3.242060 6.968858 8.560528 10.613183 9.504408 41 42 43 41 H 0.000000 42 H 6.565435 0.000000 43 H 7.117841 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277830 0.0637783 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4051844620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= -0.000497 0.000359 -0.000247 Rot= 1.000000 -0.000007 0.000002 0.000019 Ang= -0.00 deg. B after Tr= 0.000035 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2459. 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 3.55D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3276 2678. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 -0.000000020 -0.000001053 2 9 0.000000499 0.000001595 0.000000111 3 9 0.000000466 0.000001258 0.000000977 4 8 0.000000340 0.000001413 0.000000245 5 1 0.000000230 0.000001000 -0.000001873 6 7 0.000000175 0.000002085 0.000000997 7 7 -0.000000077 0.000001698 -0.000000818 8 7 0.000000604 0.000001348 0.000000812 9 7 -0.000000207 -0.000001055 -0.000000580 10 7 -0.000000366 -0.000003958 -0.000000021 11 6 0.000000660 0.000002869 -0.000000734 12 6 0.000000339 0.000002268 -0.000000578 13 6 -0.000000208 0.000000992 0.000000035 14 6 -0.000000242 0.000000704 -0.000000060 15 6 0.000000207 0.000001624 0.000000273 16 6 0.000000613 0.000000855 -0.000000181 17 6 -0.000000235 0.000001607 -0.000000183 18 6 0.000000428 0.000001129 0.000000800 19 6 -0.000000033 0.000001011 0.000001254 20 6 -0.000000164 0.000000874 0.000000984 21 6 0.000000187 0.000000164 -0.000000281 22 6 0.000000083 -0.000000058 -0.000000022 23 6 -0.000000094 -0.000000871 -0.000000957 24 6 -0.000000181 -0.000001073 -0.000000312 25 6 -0.000000280 -0.000001753 -0.000000094 26 6 -0.000000319 -0.000001629 -0.000000553 27 6 -0.000000367 -0.000003324 -0.000000989 28 6 -0.000000294 -0.000002800 -0.000000089 29 6 -0.000000027 -0.000002343 -0.000000035 30 6 -0.000000206 -0.000001755 0.000000353 31 6 -0.000000988 -0.000002407 0.000002367 32 1 0.000000383 0.000002772 -0.000000716 33 1 0.000000467 0.000001978 0.000000767 34 1 0.000000006 0.000000868 -0.000000496 35 1 0.000000318 0.000001003 0.000001084 36 1 -0.000000058 -0.000000003 0.000000451 37 1 -0.000000257 -0.000000974 -0.000001280 38 1 -0.000000439 -0.000002035 -0.000001077 39 1 -0.000000565 -0.000002818 -0.000000472 40 1 -0.000000325 -0.000002184 0.000001287 41 1 -0.000000211 -0.000001505 0.000000715 42 1 0.000000184 0.000000825 0.000000398 43 1 0.000000099 0.000000629 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003958 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001431 RMS 0.000000190 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 116 117 118 120 122 123 128 129 130 136 143 146 153 155 157 158 169 178 179 180 181 185 186 DE= -7.55D-11 DEPred=-1.26D-10 R= 5.97D-01 Trust test= 5.97D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00013 0.00150 0.00219 0.00278 0.00562 Eigenvalues --- 0.01036 0.01120 0.01414 0.01628 0.01707 Eigenvalues --- 0.01724 0.01826 0.01849 0.01953 0.01985 Eigenvalues --- 0.02085 0.02116 0.02151 0.02166 0.02191 Eigenvalues --- 0.02193 0.02205 0.02259 0.02292 0.02360 Eigenvalues --- 0.02514 0.02537 0.02650 0.02862 0.02997 Eigenvalues --- 0.03320 0.03469 0.03730 0.05111 0.05392 Eigenvalues --- 0.05847 0.06073 0.06435 0.06824 0.06952 Eigenvalues --- 0.07476 0.08119 0.08888 0.09738 0.11502 Eigenvalues --- 0.12829 0.13322 0.14560 0.14945 0.15042 Eigenvalues --- 0.15522 0.15775 0.15875 0.16001 0.16094 Eigenvalues --- 0.16266 0.17101 0.18126 0.18983 0.20686 Eigenvalues --- 0.21451 0.21858 0.22272 0.22408 0.23215 Eigenvalues --- 0.23837 0.24145 0.24384 0.24884 0.24968 Eigenvalues --- 0.25374 0.25986 0.27020 0.27586 0.27888 Eigenvalues --- 0.28573 0.30002 0.31257 0.31458 0.32182 Eigenvalues --- 0.32588 0.32805 0.33913 0.34386 0.34503 Eigenvalues --- 0.34923 0.35129 0.35221 0.35276 0.35428 Eigenvalues --- 0.35509 0.35531 0.35761 0.35849 0.35953 Eigenvalues --- 0.36197 0.36391 0.37207 0.39239 0.41587 Eigenvalues --- 0.42434 0.42795 0.45308 0.45754 0.46030 Eigenvalues --- 0.46534 0.47625 0.47914 0.48149 0.49558 Eigenvalues --- 0.49927 0.51478 0.51827 0.52621 0.52993 Eigenvalues --- 0.55407 0.56107 0.57047 0.60425 0.62291 Eigenvalues --- 0.64117 0.68519 1.28076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.55604558D-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= 1.32367565D-04 Quartic linear search produced a step of -0.26982. Iteration 1 RMS(Cart)= 0.00009692 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 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00001 -0.00001 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 0.00000 0.00000 2.49869 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55184 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94971 R22 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00001 -0.00001 2.74576 R29 2.54372 -0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 -0.00000 0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00001 0.00001 2.71735 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 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00001 2.09746 A7 2.27353 0.00000 0.00000 -0.00001 -0.00000 2.27352 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12499 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00001 0.00001 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 -0.00000 -0.00000 1.88818 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00001 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00579 0.00000 0.00000 -0.00000 0.00000 2.00579 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 -0.00000 0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07651 -0.00000 -0.00000 -0.00000 -0.00000 2.07651 A30 2.10659 0.00000 0.00000 0.00000 0.00001 2.10660 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 -0.00000 2.10967 A35 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00000 0.00000 2.01753 A38 2.06528 -0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 -0.00001 -0.00000 2.18090 A40 2.15339 0.00000 0.00000 -0.00001 -0.00001 2.15339 A41 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 A42 2.12901 0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 -0.00000 0.00000 0.00000 2.08499 A44 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A45 2.03214 0.00000 -0.00000 0.00000 0.00000 2.03214 A46 2.12844 0.00000 -0.00000 0.00000 0.00000 2.12845 A47 1.93509 -0.00000 0.00000 -0.00001 -0.00000 1.93509 A48 1.94949 -0.00000 -0.00000 -0.00000 -0.00000 1.94949 A49 1.99286 -0.00000 -0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 -0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10001 0.00000 0.00000 0.00000 0.00000 2.10002 A54 2.25102 -0.00000 -0.00000 0.00000 -0.00000 2.25102 A55 1.99650 -0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 A57 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A58 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 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0.00006 -2.98086 D22 1.22530 0.00000 0.00000 0.00006 0.00006 1.22536 D23 2.30585 0.00000 0.00001 0.00005 0.00006 2.30591 D24 0.15258 -0.00000 0.00001 0.00005 0.00006 0.15264 D25 -1.92439 0.00000 0.00001 0.00006 0.00007 -1.92433 D26 -0.00557 0.00000 0.00000 0.00000 0.00000 -0.00557 D27 -3.13536 0.00000 0.00000 -0.00000 0.00000 -3.13536 D28 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D29 -3.13784 0.00000 -0.00000 0.00001 0.00001 -3.13783 D30 1.20781 -0.00000 -0.00000 -0.00001 -0.00001 1.20780 D31 -1.29198 -0.00000 -0.00001 -0.00001 -0.00001 -1.29199 D32 -2.59606 -0.00000 -0.00001 -0.00000 -0.00001 -2.59607 D33 -2.96639 0.00000 -0.00000 -0.00001 -0.00001 -2.96640 D34 0.81701 0.00000 -0.00001 -0.00001 -0.00002 0.81699 D35 -0.48707 -0.00000 -0.00000 -0.00001 -0.00001 -0.48708 D36 -0.86412 0.00000 -0.00000 -0.00001 -0.00001 -0.86413 D37 2.91928 0.00000 -0.00000 -0.00001 -0.00001 2.91927 D38 1.61520 -0.00000 -0.00000 -0.00001 -0.00001 1.61519 D39 -0.03992 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000557 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-5.576973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647000 5.300905 7.296904 2 9 0 -1.111858 7.920906 3.842966 3 9 0 3.888529 9.620315 3.883614 4 8 0 3.115301 5.624538 4.903740 5 1 0 3.257217 5.387653 3.965594 6 7 0 5.256048 7.457426 0.950108 7 7 0 4.349268 6.053465 2.457841 8 7 0 4.951157 7.088691 3.081987 9 7 0 2.054286 7.542665 8.479325 10 7 0 -0.391097 9.413534 15.446465 11 6 0 4.555363 6.320530 1.180807 12 6 0 5.483307 7.914937 2.169688 13 6 0 4.939545 7.173737 4.534394 14 6 0 3.539847 6.927037 5.063265 15 6 0 2.419486 8.005370 4.927436 16 6 0 1.063621 7.509131 4.595389 17 6 0 0.117121 8.359835 4.155141 18 6 0 0.345513 9.791170 4.256702 19 6 0 1.633117 10.179876 4.202798 20 6 0 2.658691 9.344421 4.365321 21 6 0 3.075563 7.577829 6.296612 22 6 0 2.296317 6.917793 7.364837 23 6 0 1.009202 5.522524 8.872351 24 6 0 1.323833 6.764988 9.351220 25 6 0 0.953323 7.318343 10.667587 26 6 0 0.295853 6.536065 11.626628 27 6 0 -0.053139 7.070051 12.856683 28 6 0 0.257693 8.404750 13.144163 29 6 0 0.917516 9.195935 12.197641 30 6 0 1.260843 8.651221 10.969317 31 6 0 -0.101719 8.963487 14.419453 32 1 0 4.187213 5.673343 0.398005 33 1 0 6.011155 8.818721 2.437558 34 1 0 0.834583 6.458325 4.722769 35 1 0 -0.485985 10.427093 4.555420 36 1 0 3.702763 8.371882 6.689565 37 1 0 0.445277 4.733770 9.348289 38 1 0 0.056541 5.499018 11.418400 39 1 0 -0.561456 6.461197 13.595677 40 1 0 1.155950 10.228432 12.427091 41 1 0 1.771324 9.254550 10.228305 42 1 0 5.326018 8.148706 4.820233 43 1 0 5.584871 6.391838 4.943710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138618 0.000000 3 F 5.944099 5.281431 0.000000 4 O 2.826283 4.926197 4.195805 0.000000 5 H 3.701074 5.051854 4.280270 0.977943 0.000000 6 N 7.612991 7.009541 3.892770 4.855254 4.168026 7 N 5.593311 5.935470 3.868790 2.772919 1.977170 8 N 5.646163 6.166994 2.860229 2.972019 2.558070 9 N 2.567000 5.627021 5.366716 4.194016 5.144404 10 N 9.353230 11.721290 12.331159 11.738841 12.701509 11 C 6.848712 6.462637 4.317223 4.051964 3.210994 12 C 6.916557 6.804123 2.896407 4.281171 3.816795 13 C 4.688263 6.136433 2.741149 2.421632 2.518701 14 C 3.349078 4.910729 2.960896 1.379200 1.911665 15 C 3.677669 3.695078 2.419855 2.480541 2.911937 16 C 3.537623 2.338462 3.597754 2.802884 3.115955 17 C 4.644164 1.341827 3.985732 4.126903 4.327817 18 C 5.576664 2.406863 3.566701 5.044919 5.287129 19 C 5.777373 3.573136 2.345607 4.841414 5.065508 20 C 5.095853 4.064023 1.349319 3.786280 4.021695 21 C 2.868059 4.865446 3.264234 2.399379 3.203672 22 C 1.743719 5.002547 4.685903 2.898317 3.849612 23 C 1.714040 5.962034 7.068941 4.493988 5.398891 24 C 2.543264 6.132666 6.680215 4.928495 5.885575 25 C 3.989079 7.155663 7.741886 6.384752 7.345216 26 C 4.700822 8.030244 9.076023 7.346930 8.293369 27 C 6.077129 9.115478 10.127022 8.682041 9.635372 28 C 6.764205 9.413927 10.020895 9.154238 10.116627 29 C 6.302431 8.691642 8.839121 8.413449 9.367167 30 C 4.986016 7.546386 7.619125 7.027876 7.980509 31 C 8.197758 10.675646 11.285274 10.585206 11.547823 32 H 7.361127 6.708162 5.274208 4.631741 3.697864 33 H 7.418499 7.315637 2.690570 4.966974 4.657392 34 H 2.936974 2.588789 4.475372 2.435082 2.754780 35 H 6.192186 2.679604 4.498732 6.012913 6.305190 36 H 3.745120 5.611334 3.076761 3.328991 4.064991 37 H 2.444169 6.549128 8.099197 5.260847 6.108026 38 H 4.422165 8.038526 9.404373 7.198094 8.111785 39 H 6.774813 9.876693 11.140313 9.474614 10.415050 40 H 7.130251 9.173594 8.990428 9.035248 9.972232 41 H 4.923401 7.131892 6.698615 6.582876 7.508816 42 H 5.270583 6.515611 2.260368 3.356437 3.554400 43 H 4.715346 6.956714 3.797953 2.586335 2.717181 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184910 1.350378 0.000000 9 N 8.182155 6.613844 6.142411 0.000000 10 N 15.679955 14.229037 13.668391 7.617158 0.000000 11 C 1.355255 1.320838 2.088351 7.811361 15.412435 12 C 1.322248 2.198671 1.340954 7.190848 14.595453 13 C 3.609399 2.432182 1.454941 4.901358 12.349321 14 C 4.488287 2.864703 2.437907 3.775627 11.377427 15 C 4.915838 3.692275 3.264252 3.600470 10.978719 16 C 5.555826 4.181334 4.192862 4.008429 11.112552 17 C 6.123329 5.109916 5.112277 4.808216 11.351765 18 C 6.363433 5.765101 5.467660 5.079983 11.220339 19 C 5.578294 5.239239 4.671299 5.041919 11.450099 20 C 4.687291 4.162562 3.462754 4.531739 11.493378 21 C 5.775302 4.322288 3.753788 2.410079 9.955268 22 C 7.085193 5.388904 5.041844 1.300434 8.874888 23 C 9.194644 7.251474 7.177758 2.308168 7.766581 24 C 9.301638 7.561627 7.250210 1.377876 6.863512 25 C 10.628367 8.973979 8.577689 2.459864 5.388411 26 C 11.808494 10.036420 9.746186 3.743106 4.831448 27 C 13.042395 11.338014 10.981258 4.881175 3.509002 28 C 13.212719 11.681909 11.180698 5.072637 2.595991 29 C 12.179995 10.794246 10.188518 4.225094 3.509227 30 C 10.852251 9.419763 8.847027 2.838751 4.832689 31 C 14.573851 13.090442 12.553269 6.477053 1.158031 32 H 2.151785 2.100875 3.128990 8.564547 16.168058 33 H 2.153095 3.226286 2.128824 7.334036 14.511178 34 H 5.897502 4.200812 4.476126 4.095752 11.190765 35 H 7.401901 6.848951 6.548164 5.492717 10.938518 36 H 6.015837 4.868317 4.027367 2.570665 9.722553 37 H 10.054415 8.028762 8.069396 3.351701 7.732235 38 H 11.851387 9.951208 9.796944 4.099468 5.634636 39 H 13.955151 12.179197 11.887823 5.847113 3.488658 40 H 12.498417 11.270031 10.563737 4.858519 3.489131 41 H 10.072631 8.790498 8.116166 2.463645 5.650711 42 H 3.932001 3.305294 2.070181 4.945753 12.132684 43 H 4.146379 2.796562 2.086435 5.127378 12.455951 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481681 2.537103 0.000000 14 C 4.058645 3.622950 1.516482 0.000000 15 C 4.630106 4.123148 2.682684 1.560917 0.000000 16 C 5.026371 5.057898 3.890886 2.586395 1.481513 17 C 5.718690 5.738982 4.980606 3.820033 2.454174 18 C 6.263330 5.854298 5.294639 4.365498 2.817859 19 C 5.706707 4.907897 4.480993 3.867426 2.423211 20 C 4.783556 3.852621 3.153213 2.665953 1.471818 21 C 5.471935 4.789820 2.596754 1.469774 1.577298 22 C 6.610767 6.175822 3.881181 2.616044 2.671876 23 C 8.507169 8.406364 6.082102 4.783927 4.869885 24 C 8.797498 8.378425 6.036742 4.829445 4.723226 25 C 10.196534 9.648366 7.316210 6.184792 5.964141 26 C 11.282954 10.874037 8.501193 7.331718 7.179683 27 C 12.574823 12.065568 9.705573 8.582970 8.358329 28 C 12.881608 12.164952 9.877411 8.846304 8.505730 29 C 11.952929 11.092666 8.887708 7.932455 7.518593 30 C 10.587771 9.787992 7.558044 6.561107 6.185782 31 C 14.280594 13.503656 11.239748 10.244335 9.867768 32 H 1.080353 3.137430 4.463955 4.873959 5.392490 33 H 3.152731 1.080372 2.872463 4.071875 4.445347 34 H 5.138938 5.500053 4.171092 2.766601 2.224220 35 H 7.325781 6.901818 6.326227 5.358696 3.800645 36 H 5.939814 4.879388 2.758612 2.181507 2.210481 37 H 9.279999 9.329195 7.023209 5.722606 5.843356 38 H 11.212609 10.992049 8.604531 7.386502 7.348328 39 H 13.428723 13.007911 10.624291 9.478383 9.295638 40 H 12.381705 11.370690 9.270460 8.414756 7.923595 41 H 9.910427 8.972998 6.840177 5.934866 5.484503 42 H 4.145064 2.665478 1.087028 2.177601 2.912038 43 H 3.901847 3.166282 1.093321 2.117275 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452996 0.000000 19 C 2.758864 2.369191 1.346076 0.000000 20 C 2.442431 2.733709 2.358427 1.332742 0.000000 21 C 2.635676 3.734944 4.063654 3.638042 2.650379 22 C 3.088538 4.138905 4.660734 4.591243 3.875169 23 C 4.716139 5.576577 6.321870 6.624569 6.135229 24 C 4.820724 5.567668 6.005747 6.185738 5.770139 25 C 6.076195 6.647999 6.898098 7.102393 6.836068 26 C 7.139653 7.692931 8.056921 8.377283 8.136119 27 C 8.347989 8.798259 9.029014 9.349021 9.199457 28 C 8.633260 8.990233 8.995379 9.219049 9.149636 29 C 7.788510 8.125362 7.983734 8.086886 8.024897 30 C 6.478443 6.915634 6.869972 6.947024 6.785813 31 C 9.999270 10.284375 10.206203 10.434044 10.433146 32 H 5.544815 6.156213 6.826763 6.427184 5.617187 33 H 5.554219 6.156322 6.029464 4.912844 3.902774 34 H 1.082994 2.110140 3.400627 3.841610 3.432883 35 H 3.304146 2.190324 1.088586 2.162418 3.331262 36 H 3.477784 4.390932 4.382275 3.706250 2.727275 37 H 5.538504 6.342303 7.177151 7.585980 7.140537 38 H 7.183888 7.806592 8.354400 8.744194 8.444184 39 H 9.205662 9.653445 9.956293 10.337838 10.192242 40 H 8.290879 8.543769 8.222121 8.238267 8.248142 41 H 5.939450 6.357690 6.162868 6.097709 5.930436 42 H 4.315975 5.255429 5.274532 4.259625 2.958262 43 H 4.670265 5.864397 6.283177 5.523997 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424054 0.000000 24 C 3.613848 2.216933 1.368220 0.000000 25 C 4.865867 3.587789 2.539874 1.475229 0.000000 26 C 6.100912 4.723392 3.020294 2.507315 1.401422 27 C 7.285682 5.975241 4.404352 3.778543 2.422139 28 C 7.450714 6.306158 5.207722 4.267539 2.792420 29 C 6.488265 5.517882 4.955796 3.765197 2.422334 30 C 5.126358 4.131495 3.774830 2.485977 1.400776 31 C 8.831518 7.726774 6.621534 5.705487 4.230380 32 H 6.297332 7.325359 9.051908 9.463122 10.891665 33 H 5.004978 6.456905 8.791531 8.601600 9.775795 34 H 2.958422 3.054227 4.257375 4.664329 6.007877 35 H 4.882077 5.286702 6.702707 6.299695 7.006748 36 H 1.085501 2.132711 4.487613 3.914821 4.949144 37 H 4.931512 3.482870 1.080120 2.213078 2.945959 38 H 6.298307 4.843645 2.718544 2.735314 2.162841 39 H 8.231107 6.870132 5.065361 4.654247 3.406313 40 H 6.949345 6.155257 5.899431 4.635150 3.406689 41 H 4.468853 3.733028 4.043199 2.677208 2.147322 42 H 2.751390 4.143579 6.476990 6.201775 7.348573 43 H 3.087644 4.117411 6.093167 6.141810 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416019 2.790842 2.407699 1.386855 0.000000 31 C 3.721601 2.455547 1.437960 2.455467 3.722570 32 H 11.915072 13.234426 13.614927 12.740918 11.365915 33 H 11.059575 12.181612 12.161623 11.015746 9.766495 34 H 6.925283 8.205049 8.662635 7.960848 6.633992 35 H 8.108844 8.964824 8.854910 7.866963 6.880640 36 H 6.273105 7.337228 7.316517 6.227003 4.935309 37 H 2.908852 4.244462 5.283932 5.315330 4.317326 38 H 1.084480 2.132800 3.385557 3.875009 3.404175 39 H 2.148892 1.084067 2.156912 3.408908 3.874887 40 H 3.874801 3.409078 2.155661 1.084227 2.150280 41 H 3.394478 3.874154 3.393445 2.147256 1.083372 42 H 8.615694 9.730538 9.748913 8.657814 7.388464 43 H 8.523843 9.739727 9.983890 9.070098 7.753062 31 32 33 34 35 31 C 0.000000 32 H 15.027341 0.000000 33 H 13.451914 4.168926 0.000000 34 H 10.058736 5.528101 6.131114 0.000000 35 H 9.979426 7.856272 7.020329 4.186051 0.000000 36 H 8.635696 6.862982 4.858796 3.969438 5.130700 37 H 6.626191 9.746408 9.768522 4.951877 7.500184 38 H 4.586274 11.770384 11.275344 6.808605 8.466449 39 H 2.674215 14.048100 13.162855 8.982061 9.872197 40 H 2.674195 13.215003 11.196029 8.583331 8.043546 41 H 4.599862 10.737614 8.880419 6.245581 6.217067 42 H 11.057542 5.194265 2.568165 4.799987 6.248245 43 H 11.346382 4.809690 3.514580 4.755889 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560205 0.000000 38 H 6.626475 2.241000 0.000000 39 H 8.338385 4.694445 2.459317 0.000000 40 H 6.546163 6.338406 4.959185 4.301992 0.000000 41 H 4.127014 4.792731 4.296606 4.958213 2.482296 42 H 2.485793 7.482427 8.850088 10.701330 8.920708 43 H 3.242054 6.968855 8.560443 10.613137 9.504514 41 42 43 41 H 0.000000 42 H 6.565515 0.000000 43 H 7.117949 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637786 0.0619047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4050226505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000071 0.000058 -0.000037 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3276 2678. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000000885 -0.000001458 2 9 0.000000551 0.000001735 -0.000000429 3 9 0.000000569 0.000001308 0.000000820 4 8 -0.000000185 -0.000001440 -0.000002592 5 1 -0.000000184 0.000001682 0.000001228 6 7 0.000000945 0.000003399 0.000000386 7 7 0.000000599 0.000000981 -0.000000876 8 7 0.000000234 0.000002968 -0.000000210 9 7 -0.000000402 0.000000517 0.000001348 10 7 -0.000000965 -0.000002996 0.000002437 11 6 0.000000314 0.000002187 -0.000000618 12 6 0.000000084 0.000002211 -0.000000782 13 6 0.000001511 0.000000624 -0.000000135 14 6 -0.000000450 0.000002470 0.000000570 15 6 0.000000250 -0.000000653 -0.000000261 16 6 0.000000206 0.000001655 0.000000261 17 6 -0.000001104 -0.000001219 0.000000646 18 6 0.000000748 0.000003439 0.000000812 19 6 0.000000901 0.000000086 0.000000743 20 6 -0.000000095 0.000002357 0.000001627 21 6 0.000000565 0.000000357 -0.000000675 22 6 -0.000000838 -0.000000295 -0.000000381 23 6 -0.000000091 -0.000000838 -0.000001396 24 6 -0.000000048 -0.000000976 -0.000000070 25 6 -0.000000204 -0.000001654 -0.000001034 26 6 -0.000000218 -0.000002810 -0.000000621 27 6 -0.000000741 -0.000002646 0.000000293 28 6 -0.000000598 -0.000001870 0.000001428 29 6 -0.000000164 -0.000002062 0.000000579 30 6 -0.000000548 -0.000001384 0.000000699 31 6 0.000000575 -0.000004888 -0.000003489 32 1 0.000000114 0.000002859 -0.000000184 33 1 0.000000089 0.000001073 0.000001095 34 1 0.000000222 0.000001369 -0.000000560 35 1 -0.000000295 0.000000936 0.000001160 36 1 0.000000329 0.000000020 0.000000600 37 1 -0.000000109 -0.000000748 -0.000001466 38 1 -0.000000364 -0.000001458 -0.000000851 39 1 -0.000000461 -0.000002847 -0.000000939 40 1 -0.000000198 -0.000002697 0.000000951 41 1 -0.000000153 -0.000001581 0.000000863 42 1 0.000000396 0.000000790 0.000000601 43 1 -0.000000582 0.000000924 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002415 RMS 0.000000425 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 4.18D-11 DEPred=-5.58D-12 R=-7.50D+00 Trust test=-7.50D+00 RLast= 3.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00210 0.00290 0.00309 0.00761 Eigenvalues --- 0.01037 0.01237 0.01452 0.01685 0.01782 Eigenvalues --- 0.01812 0.01839 0.01950 0.01977 0.02015 Eigenvalues --- 0.02089 0.02123 0.02158 0.02173 0.02195 Eigenvalues --- 0.02205 0.02217 0.02269 0.02354 0.02387 Eigenvalues --- 0.02513 0.02578 0.02796 0.02921 0.03066 Eigenvalues --- 0.03390 0.03699 0.03840 0.05234 0.05453 Eigenvalues --- 0.05894 0.06041 0.06516 0.06772 0.07040 Eigenvalues --- 0.07443 0.08283 0.09026 0.10495 0.12766 Eigenvalues --- 0.12929 0.13482 0.14771 0.14849 0.15179 Eigenvalues --- 0.15545 0.15773 0.15907 0.16001 0.16098 Eigenvalues --- 0.16212 0.17108 0.18064 0.19210 0.20719 Eigenvalues --- 0.21740 0.22242 0.22452 0.22614 0.23162 Eigenvalues --- 0.23923 0.24136 0.24491 0.24873 0.25051 Eigenvalues --- 0.25445 0.25925 0.27106 0.27980 0.28809 Eigenvalues --- 0.29990 0.30355 0.31296 0.31728 0.32294 Eigenvalues --- 0.32790 0.32908 0.34226 0.34417 0.34936 Eigenvalues --- 0.35088 0.35154 0.35236 0.35424 0.35480 Eigenvalues --- 0.35510 0.35603 0.35768 0.35946 0.36119 Eigenvalues --- 0.36616 0.36932 0.37450 0.40023 0.42151 Eigenvalues --- 0.42528 0.43194 0.45185 0.45906 0.45945 Eigenvalues --- 0.46848 0.48003 0.48267 0.48969 0.49796 Eigenvalues --- 0.50534 0.51368 0.52142 0.52705 0.53627 Eigenvalues --- 0.54821 0.55659 0.56308 0.60399 0.62134 Eigenvalues --- 0.64034 0.67532 1.29445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.18433416D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18351262D-04 Quartic linear search produced a step of -0.47501. Iteration 1 RMS(Cart)= 0.00016844 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 3.29515 0.00000 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49869 R9 2.55184 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00001 0.00001 2.94971 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74576 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64830 0.00000 0.00000 -0.00000 0.00000 2.64830 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00001 2.71734 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 1.55366 -0.00000 -0.00000 0.00000 -0.00000 1.55366 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09746 A7 2.27352 0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00001 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88818 -0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00579 -0.00000 -0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000966 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-7.066347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646802 5.300969 7.296846 2 9 0 -1.111830 7.921009 3.842820 3 9 0 3.888599 9.620298 3.883648 4 8 0 3.115225 5.624534 4.903733 5 1 0 3.257160 5.387647 3.965593 6 7 0 5.256139 7.457389 0.950154 7 7 0 4.349271 6.053447 2.457854 8 7 0 4.951168 7.088654 3.082024 9 7 0 2.054251 7.542669 8.479330 10 7 0 -0.390975 9.413467 15.446540 11 6 0 4.555415 6.320510 1.180828 12 6 0 5.483370 7.914888 2.169743 13 6 0 4.939522 7.173687 4.534432 14 6 0 3.539805 6.927021 5.063271 15 6 0 2.419479 8.005392 4.927420 16 6 0 1.063610 7.509188 4.595331 17 6 0 0.117147 8.359910 4.155039 18 6 0 0.345571 9.791242 4.256592 19 6 0 1.633188 10.179915 4.202738 20 6 0 2.658735 9.344435 4.365311 21 6 0 3.075511 7.577827 6.296607 22 6 0 2.296229 6.917813 7.364821 23 6 0 1.009037 5.522584 8.872307 24 6 0 1.323765 6.765009 9.351212 25 6 0 0.953307 7.318343 10.667601 26 6 0 0.296118 6.535968 11.626755 27 6 0 -0.052845 7.069939 12.856826 28 6 0 0.257746 8.404714 13.144208 29 6 0 0.917300 9.195993 12.197578 30 6 0 1.260593 8.651297 10.969237 31 6 0 -0.101630 8.963432 14.419512 32 1 0 4.187269 5.673336 0.398014 33 1 0 6.011235 8.818654 2.437638 34 1 0 0.834540 6.458389 4.722708 35 1 0 -0.485925 10.427186 4.555270 36 1 0 3.702729 8.371858 6.689577 37 1 0 0.445040 4.733869 9.348223 38 1 0 0.057020 5.498855 11.418609 39 1 0 -0.560945 6.461011 13.595907 40 1 0 1.155553 10.228547 12.426956 41 1 0 1.770868 9.254696 10.228140 42 1 0 5.326016 8.148642 4.820290 43 1 0 5.584816 6.391768 4.943758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138576 0.000000 3 F 5.944087 5.281433 0.000000 4 O 2.826296 4.926188 4.195808 0.000000 5 H 3.701082 5.051838 4.280276 0.977941 0.000000 6 N 7.613013 7.009528 3.892779 4.855271 4.168048 7 N 5.593336 5.935448 3.868790 2.772934 1.977188 8 N 5.646183 6.166974 2.860223 2.972029 2.558082 9 N 2.567003 5.627116 5.366718 4.194020 5.144408 10 N 9.353219 11.721493 12.331180 11.738835 12.701507 11 C 6.848735 6.462620 4.317230 4.051981 3.211015 12 C 6.916575 6.804108 2.896409 4.281183 3.816810 13 C 4.688285 6.136422 2.741143 2.421635 2.518702 14 C 3.349084 4.910725 2.960896 1.379199 1.911663 15 C 3.677650 3.695080 2.419854 2.480545 2.911943 16 C 3.537588 2.338463 3.597755 2.802883 3.115954 17 C 4.644127 1.341826 3.985735 4.126899 4.327808 18 C 5.576639 2.406864 3.566700 5.044921 5.287124 19 C 5.777353 3.573138 2.345606 4.841417 5.065506 20 C 5.095834 4.064024 1.349320 3.786284 4.021699 21 C 2.868061 4.865457 3.264225 2.399381 3.203672 22 C 1.743720 5.002575 4.685897 2.898323 3.849616 23 C 1.714040 5.962068 7.068935 4.493996 5.398898 24 C 2.543263 6.132768 6.680217 4.928497 5.885578 25 C 3.989076 7.155811 7.741896 6.384751 7.345219 26 C 4.700818 8.030586 9.076052 7.346911 8.293360 27 C 6.077124 9.115815 10.127055 8.682025 9.635366 28 C 6.764196 9.414113 10.020914 9.154235 10.116627 29 C 6.302425 8.691659 8.839122 8.413463 9.367178 30 C 4.986012 7.546359 7.619117 7.027893 7.980521 31 C 8.197746 10.675841 11.285293 10.585200 11.547820 32 H 7.361148 6.708141 5.274216 4.631756 3.697883 33 H 7.418510 7.315623 2.690569 4.966981 4.657401 34 H 2.936934 2.588786 4.475373 2.435079 2.754778 35 H 6.192162 2.679602 4.498733 6.012918 6.305186 36 H 3.745126 5.611352 3.076750 3.328991 4.064989 37 H 2.444173 6.549135 8.099189 5.260861 6.108040 38 H 4.422160 8.039006 9.404410 7.198057 8.111763 39 H 6.774808 9.877135 11.140355 9.474588 10.415037 40 H 7.130244 9.173503 8.990418 9.035272 9.972248 41 H 4.923397 7.131689 6.698585 6.582908 7.508837 42 H 5.270596 6.515605 2.260362 3.356438 3.554401 43 H 4.715381 6.956703 3.797946 2.586335 2.717177 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184912 1.350378 0.000000 9 N 8.182167 6.613855 6.142408 0.000000 10 N 15.679967 14.229042 13.668377 7.617154 0.000000 11 C 1.355256 1.320838 2.088351 7.811378 15.412453 12 C 1.322247 2.198670 1.340954 7.190847 14.595445 13 C 3.609402 2.432182 1.454942 4.901343 12.349289 14 C 4.488298 2.864710 2.437911 3.775626 11.377422 15 C 4.915852 3.692282 3.264253 3.600495 10.978762 16 C 5.555835 4.181335 4.192858 4.008483 11.112643 17 C 6.123322 5.109901 5.112261 4.808300 11.351924 18 C 6.363417 5.765083 5.467642 5.080077 11.220524 19 C 5.578282 5.239224 4.671283 5.041983 11.450230 20 C 4.687297 4.162561 3.462748 4.531767 11.493439 21 C 5.775310 4.322294 3.753788 2.410080 9.955269 22 C 7.085207 5.388918 5.041849 1.300434 8.874883 23 C 9.194664 7.251495 7.177768 2.308170 7.766567 24 C 9.301652 7.561640 7.250208 1.377876 6.863504 25 C 10.628381 8.973989 8.577683 2.459864 5.388404 26 C 11.808499 10.036415 9.746148 3.743096 4.831444 27 C 13.042403 11.338012 10.981223 4.881168 3.508999 28 C 13.212733 11.681918 11.180688 5.072636 2.595989 29 C 12.180017 10.794269 10.188538 4.225104 3.509222 30 C 10.852273 9.419788 8.847052 2.838765 4.832683 31 C 14.573863 13.090447 12.553255 6.477049 1.158032 32 H 2.151787 2.100873 3.128989 8.564568 16.168087 33 H 2.153096 3.226283 2.128820 7.334023 14.511156 34 H 5.897517 4.200819 4.476126 4.095799 11.190842 35 H 7.401882 6.848932 6.548147 5.492830 10.938758 36 H 6.015839 4.868319 4.027363 2.570651 9.722539 37 H 10.054442 8.028791 8.069415 3.351700 7.732207 38 H 11.851382 9.951187 9.796877 4.099447 5.634636 39 H 13.955154 12.179186 11.887770 5.847102 3.488658 40 H 12.498445 11.270062 10.563777 4.858534 3.489125 41 H 10.072659 8.790535 8.116220 2.463672 5.650705 42 H 3.932006 3.305296 2.070183 4.945727 12.132640 43 H 4.146378 2.796561 2.086436 5.127352 12.455890 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481682 2.537105 0.000000 14 C 4.058655 3.622958 1.516484 0.000000 15 C 4.630119 4.123154 2.682684 1.560920 0.000000 16 C 5.026379 5.057899 3.890882 2.586393 1.481513 17 C 5.718680 5.738972 4.980599 3.820032 2.454177 18 C 6.263312 5.854282 5.294637 4.365504 2.817865 19 C 5.706694 4.907883 4.480990 3.867431 2.423214 20 C 4.783560 3.852621 3.153211 2.665957 1.471818 21 C 5.471943 4.789822 2.596753 1.469774 1.577296 22 C 6.610783 6.175828 3.881182 2.616047 2.671880 23 C 8.507192 8.406374 6.082106 4.783930 4.869888 24 C 8.797517 8.378426 6.036728 4.829443 4.723248 25 C 10.196554 9.648364 7.316188 6.184790 5.964174 26 C 11.282971 10.874009 8.501114 7.331696 7.179760 27 C 12.574841 12.065544 9.705501 8.582952 8.358406 28 C 12.881627 12.164947 9.877383 8.846301 8.505772 29 C 11.952952 11.092686 8.887733 7.932472 7.518595 30 C 10.587793 9.788014 7.558080 6.561126 6.185771 31 C 14.280612 13.503648 11.239716 10.244329 9.867809 32 H 1.080353 3.137428 4.463954 4.873967 5.392502 33 H 3.152730 1.080371 2.872461 4.071878 4.445348 34 H 5.138953 5.500058 4.171089 2.766597 2.224220 35 H 7.325759 6.901801 6.326229 5.358706 3.800652 36 H 5.939816 4.879385 2.758608 2.181507 2.210481 37 H 9.280030 9.329213 7.023223 5.722613 5.843352 38 H 11.212619 10.991997 8.604405 7.386459 7.348433 39 H 13.428740 13.007872 10.624189 9.478355 9.295736 40 H 12.381729 11.370727 9.270520 8.414785 7.923571 41 H 9.910449 8.973044 6.840269 5.934904 5.484441 42 H 4.145066 2.665483 1.087028 2.177601 2.912036 43 H 3.901844 3.166282 1.093320 2.117274 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452998 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442430 2.733711 2.358428 1.332743 0.000000 21 C 2.635678 3.734955 4.063673 3.638055 2.650379 22 C 3.088551 4.138930 4.660767 4.591264 3.875173 23 C 4.716152 5.576603 6.321903 6.624588 6.135231 24 C 4.820776 5.567751 6.005839 6.185799 5.770164 25 C 6.076269 6.648119 6.898232 7.102484 6.836110 26 C 7.139827 7.693201 8.057206 8.377478 8.136217 27 C 8.348156 8.798524 9.029300 9.349219 9.199556 28 C 8.633347 8.990380 8.995549 9.219168 9.149692 29 C 7.788509 8.125374 7.983762 8.086906 8.024901 30 C 6.478417 6.915611 6.869960 6.947014 6.785800 31 C 9.999357 10.284528 10.206381 10.434170 10.433204 32 H 5.544823 6.156200 6.826742 6.427169 5.617190 33 H 5.554217 6.156313 6.029450 4.912830 3.902771 34 H 1.082994 2.110137 3.400626 3.841609 3.432882 35 H 3.304146 2.190323 1.088586 2.162420 3.331264 36 H 3.477789 4.390948 4.382303 3.706270 2.727278 37 H 5.538502 6.342306 7.177160 7.585982 7.140530 38 H 7.184134 7.806965 8.354779 8.744451 8.444313 39 H 9.205880 9.653788 9.956657 10.338089 10.192369 40 H 8.290821 8.543694 8.222053 8.238220 8.248111 41 H 5.939323 6.357515 6.162690 6.097578 5.930357 42 H 4.315971 5.255426 5.274534 4.259626 2.958262 43 H 4.670261 5.864390 6.283177 5.523996 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889546 2.424054 0.000000 24 C 3.613848 2.216931 1.368220 0.000000 25 C 4.865868 3.587788 2.539870 1.475228 0.000000 26 C 6.100900 4.723382 3.020296 2.507313 1.401422 27 C 7.285674 5.975234 4.404350 3.778541 2.422138 28 C 7.450717 6.306156 5.207711 4.267534 2.792416 29 C 6.488281 5.517888 4.955783 3.765195 2.422333 30 C 5.126376 4.131504 3.774817 2.485976 1.400777 31 C 8.831519 7.726769 6.621519 5.705479 4.230372 32 H 6.297340 7.325377 9.051934 9.463147 10.891693 33 H 5.004974 6.456903 8.791531 8.601589 9.775779 34 H 2.958420 3.054237 4.257388 4.664376 6.007943 35 H 4.882103 5.286744 6.702749 6.299808 7.006917 36 H 1.085501 2.132708 4.487610 3.914809 4.949130 37 H 4.931515 3.482871 1.080120 2.213074 2.945946 38 H 6.298279 4.843624 2.718558 2.735310 2.162840 39 H 8.231092 6.870120 5.065362 4.654244 3.406311 40 H 6.949369 6.155267 5.899415 4.635147 3.406688 41 H 4.468885 3.733045 4.043183 2.677208 2.147322 42 H 2.751384 4.143571 6.476984 6.201750 7.348539 43 H 3.087645 4.117411 6.093171 6.141784 7.421038 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790598 2.428147 1.399015 0.000000 30 C 2.416021 2.790843 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437957 2.455463 3.722564 32 H 11.915109 13.234465 13.614956 12.740938 11.365933 33 H 11.059525 12.181566 12.161604 11.015761 9.766514 34 H 6.925445 8.205201 8.662709 7.960842 6.633965 35 H 8.109197 8.965184 8.855129 7.867004 6.880632 36 H 6.273055 7.337186 7.316505 6.227029 4.935342 37 H 2.908857 4.244456 5.283908 5.315299 4.317297 38 H 1.084480 2.132802 3.385557 3.875010 3.404175 39 H 2.148891 1.084066 2.156912 3.408909 3.874887 40 H 3.874802 3.409079 2.155661 1.084226 2.150278 41 H 3.394479 3.874155 3.393443 2.147256 1.083372 42 H 8.615600 9.730450 9.748874 8.657834 7.388496 43 H 8.523707 9.739599 9.983838 9.070132 7.753114 31 32 33 34 35 31 C 0.000000 32 H 15.027368 0.000000 33 H 13.451892 4.168926 0.000000 34 H 10.058811 5.528117 6.131114 0.000000 35 H 9.979657 7.856246 7.020315 4.186050 0.000000 36 H 8.635682 6.862985 4.858787 3.969439 5.130738 37 H 6.626162 9.746441 9.768530 4.951875 7.500197 38 H 4.586271 11.770425 11.275264 6.808842 8.466916 39 H 2.674212 14.048144 13.162789 8.982263 9.872654 40 H 2.674193 13.215017 11.196067 8.583273 8.043467 41 H 4.599857 10.737621 8.880472 6.245464 6.216857 42 H 11.057499 5.194267 2.568165 4.799982 6.248252 43 H 11.346323 4.809685 3.514576 4.755883 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560206 0.000000 38 H 6.626393 2.241040 0.000000 39 H 8.338324 4.694448 2.459319 0.000000 40 H 6.546214 6.338368 4.959186 4.301993 0.000000 41 H 4.127096 4.792697 4.296606 4.958213 2.482295 42 H 2.485783 7.482431 8.849943 10.701209 8.920770 43 H 3.242050 6.968877 8.560229 10.612957 9.504604 41 42 43 41 H 0.000000 42 H 6.565613 0.000000 43 H 7.118094 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277814 0.0637782 0.0619044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4021683471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= -0.000842 0.000606 -0.000411 Rot= 1.000000 -0.000012 0.000004 0.000032 Ang= -0.00 deg. B after Tr= -0.000274 0.000189 -0.000128 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 0.000000285 -0.000000251 -0.000001554 2 9 0.000000389 0.000001545 -0.000000338 3 9 0.000000410 0.000001382 0.000001247 4 8 -0.000000318 -0.000000327 -0.000001038 5 1 -0.000000053 0.000001250 -0.000000572 6 7 0.000000248 0.000002760 0.000001319 7 7 0.000000439 0.000000902 -0.000000444 8 7 0.000000071 0.000002254 -0.000000398 9 7 -0.000000020 -0.000000536 0.000000945 10 7 -0.000000700 -0.000003737 0.000000896 11 6 0.000000070 0.000002280 -0.000000639 12 6 0.000000789 0.000002695 0.000000205 13 6 0.000000599 0.000000718 -0.000000125 14 6 0.000000283 0.000003701 -0.000000177 15 6 -0.000000872 -0.000001131 -0.000000204 16 6 0.000000126 0.000001331 0.000000214 17 6 -0.000000090 0.000000398 0.000000364 18 6 0.000000938 0.000002104 0.000001306 19 6 0.000000460 -0.000000315 0.000001254 20 6 0.000000140 0.000002744 0.000000151 21 6 0.000000128 -0.000000132 0.000000420 22 6 -0.000000736 -0.000000288 -0.000000718 23 6 0.000000117 -0.000000621 -0.000001091 24 6 -0.000000573 -0.000000604 -0.000000482 25 6 -0.000000306 -0.000001543 -0.000000634 26 6 -0.000000193 -0.000002053 -0.000000938 27 6 -0.000000600 -0.000003133 -0.000000634 28 6 -0.000000467 -0.000002643 0.000000377 29 6 0.000000002 -0.000002141 0.000000094 30 6 -0.000000247 -0.000002196 0.000000344 31 6 -0.000000289 -0.000002868 0.000000657 32 1 0.000000249 0.000002784 -0.000000587 33 1 0.000000261 0.000001551 0.000000731 34 1 0.000000153 0.000001010 -0.000000494 35 1 0.000000006 0.000001245 0.000001047 36 1 0.000000368 0.000000118 0.000000313 37 1 -0.000000188 -0.000000987 -0.000001372 38 1 -0.000000282 -0.000001820 -0.000000962 39 1 -0.000000535 -0.000002909 -0.000000546 40 1 -0.000000257 -0.000002345 0.000001152 41 1 -0.000000121 -0.000001463 0.000000716 42 1 0.000000423 0.000000781 0.000000452 43 1 -0.000000108 0.000000492 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001300 RMS 0.000000305 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 99 111 114 116 117 118 120 121 122 123 128 129 130 131 137 138 141 143 144 145 146 148 151 153 155 156 157 158 169 170 171 172 173 174 178 179 180 181 183 184 185 186 187 188 DE= 1.26D-10 DEPred=-7.07D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 6.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00022 0.00192 0.00267 0.00306 0.00731 Eigenvalues --- 0.01063 0.01202 0.01478 0.01683 0.01746 Eigenvalues --- 0.01792 0.01835 0.01936 0.02016 0.02050 Eigenvalues --- 0.02093 0.02114 0.02156 0.02173 0.02192 Eigenvalues --- 0.02206 0.02223 0.02278 0.02313 0.02383 Eigenvalues --- 0.02528 0.02546 0.02780 0.02916 0.03047 Eigenvalues --- 0.03361 0.03673 0.04050 0.05345 0.05484 Eigenvalues --- 0.05858 0.06023 0.06560 0.06809 0.07199 Eigenvalues --- 0.07481 0.08226 0.09043 0.10276 0.12105 Eigenvalues --- 0.12935 0.13884 0.14733 0.14867 0.15218 Eigenvalues --- 0.15575 0.15777 0.15912 0.16001 0.16099 Eigenvalues --- 0.16254 0.17150 0.18154 0.19659 0.20817 Eigenvalues --- 0.21796 0.22271 0.22350 0.22677 0.23177 Eigenvalues --- 0.23844 0.24158 0.24455 0.24905 0.25038 Eigenvalues --- 0.25472 0.25972 0.27239 0.27899 0.29055 Eigenvalues --- 0.29476 0.30335 0.31368 0.31880 0.32304 Eigenvalues --- 0.32853 0.33103 0.34188 0.34481 0.34935 Eigenvalues --- 0.35079 0.35220 0.35256 0.35424 0.35480 Eigenvalues --- 0.35518 0.35620 0.35770 0.35941 0.36061 Eigenvalues --- 0.36384 0.36890 0.38257 0.40622 0.42383 Eigenvalues --- 0.42562 0.43711 0.45499 0.45935 0.46010 Eigenvalues --- 0.46864 0.47948 0.48341 0.49308 0.49767 Eigenvalues --- 0.50816 0.51490 0.51945 0.52766 0.53409 Eigenvalues --- 0.55389 0.56202 0.56597 0.60896 0.62536 Eigenvalues --- 0.64165 0.67974 1.29188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.38041287D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21257350D-04 Quartic linear search produced a step of -0.88036. Iteration 1 RMS(Cart)= 0.00041000 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00001 0.00001 2.60632 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49869 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 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 2.04161 -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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00001 -0.00000 -0.00001 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00001 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64830 -0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 -0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00001 -0.00001 -0.00000 2.71734 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 0.00000 1.91218 A6 2.09746 -0.00000 0.00000 -0.00001 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00001 0.00000 2.27353 A8 1.94955 -0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99859 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00001 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00001 1.97948 A22 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00001 2.11736 A25 2.10851 0.00000 0.00000 0.00001 0.00001 2.10852 A26 2.03195 -0.00000 0.00001 0.00000 0.00001 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94752 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07652 -0.00000 -0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 -0.00000 -0.00000 -0.00001 -0.00001 2.10659 A31 2.10011 -0.00000 -0.00000 0.00000 -0.00000 2.10011 A32 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 0.00000 2.06528 A39 2.18090 0.00000 -0.00000 0.00001 0.00000 2.18090 A40 2.15339 0.00000 -0.00000 0.00001 0.00001 2.15340 A41 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06066 A42 2.12901 0.00000 0.00000 0.00000 0.00001 2.12901 A43 2.08499 -0.00000 -0.00000 -0.00000 -0.00001 2.08498 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12845 -0.00000 -0.00001 -0.00001 -0.00002 2.12844 A47 1.93509 0.00000 -0.00000 0.00000 0.00000 1.93509 A48 1.94949 0.00000 0.00001 0.00000 0.00001 1.94950 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19239 -0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10002 -0.00000 -0.00001 -0.00001 -0.00002 2.10001 A54 2.25101 -0.00000 0.00001 0.00001 0.00001 2.25103 A55 1.99651 0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 -0.00001 -0.00001 2.07839 A57 2.20827 0.00000 0.00000 0.00001 0.00001 2.20828 A58 2.11658 0.00000 0.00000 0.00001 0.00001 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 0.00000 0.00000 0.00001 0.00001 2.10125 A63 2.07532 -0.00000 -0.00000 -0.00001 -0.00001 2.07531 A64 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00001 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 D1 0.00860 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00001 3.13766 D3 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0.00000 -0.00007 -0.00006 -2.98093 D22 1.22536 -0.00000 0.00001 -0.00007 -0.00007 1.22529 D23 2.30592 -0.00000 -0.00001 -0.00007 -0.00008 2.30584 D24 0.15265 -0.00000 -0.00001 -0.00007 -0.00008 0.15256 D25 -1.92432 -0.00000 -0.00001 -0.00008 -0.00008 -1.92440 D26 -0.00556 -0.00000 -0.00001 -0.00001 -0.00002 -0.00558 D27 -3.13535 -0.00000 -0.00001 -0.00001 -0.00002 -3.13537 D28 -0.00173 0.00000 0.00001 0.00001 0.00003 -0.00170 D29 -3.13783 -0.00000 0.00000 -0.00001 -0.00001 -3.13784 D30 1.20780 0.00000 -0.00000 0.00001 0.00001 1.20781 D31 -1.29199 0.00000 -0.00000 0.00001 0.00001 -1.29198 D32 -2.59606 -0.00000 -0.00001 0.00001 -0.00000 -2.59606 D33 -2.96640 0.00000 -0.00001 0.00002 0.00001 -2.96639 D34 0.81700 0.00000 -0.00000 0.00002 0.00001 0.81701 D35 -0.48707 -0.00000 -0.00001 0.00001 0.00000 -0.48707 D36 -0.86413 0.00000 -0.00000 0.00002 0.00001 -0.86411 D37 2.91927 0.00000 -0.00000 0.00002 0.00002 2.91928 D38 1.61520 -0.00000 -0.00001 0.00001 0.00000 1.61520 D39 -0.03993 0.00000 0.00001 -0.00000 0.00001 -0.03992 D40 -2.56011 -0.00000 -0.00000 -0.00001 -0.00001 -2.56012 D41 2.45096 0.00000 0.00000 -0.00000 0.00000 2.45096 D42 -0.06923 -0.00000 -0.00000 -0.00001 -0.00002 -0.06924 D43 0.07407 -0.00000 -0.00001 -0.00002 -0.00002 0.07405 D44 2.66947 0.00000 0.00000 -0.00001 -0.00000 2.66946 D45 -2.39734 -0.00000 -0.00000 -0.00001 -0.00001 -2.39735 D46 0.19805 0.00000 0.00001 -0.00000 0.00001 0.19806 D47 -2.87007 -0.00000 -0.00002 0.00000 -0.00002 -2.87009 D48 0.28660 -0.00000 -0.00001 -0.00000 -0.00002 0.28659 D49 -0.28107 0.00000 -0.00001 0.00001 -0.00000 -0.28107 D50 2.87561 0.00000 -0.00000 0.00000 -0.00000 2.87561 D51 2.29943 0.00000 -0.00002 0.00000 -0.00002 2.29941 D52 -0.82708 -0.00000 -0.00001 -0.00001 -0.00002 -0.82710 D53 0.06213 0.00000 0.00002 0.00000 0.00002 0.06215 D54 3.06652 0.00000 0.00002 -0.00001 0.00002 3.06654 D55 -2.48425 -0.00000 0.00001 -0.00001 -0.00000 -2.48426 D56 0.52014 -0.00000 0.00001 -0.00001 -0.00000 0.52014 D57 1.22941 -0.00000 0.00001 -0.00000 0.00001 1.22943 D58 -2.04938 0.00000 0.00002 -0.00001 0.00001 -2.04936 D59 -0.20651 0.00000 0.00001 0.00000 0.00001 -0.20649 D60 -2.55852 -0.00000 0.00001 0.00000 0.00001 -2.55850 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 0.00000 -0.00000 -0.00000 -0.03007 D63 3.13397 -0.00000 0.00001 -0.00001 -0.00001 3.13396 D64 -0.21000 -0.00000 0.00000 -0.00001 -0.00000 -0.21001 D65 -0.02281 -0.00000 -0.00000 -0.00001 -0.00001 -0.02282 D66 2.91640 -0.00000 -0.00001 0.00000 -0.00000 2.91640 D67 -2.83376 0.00000 0.00000 0.00001 0.00001 -2.83375 D68 0.50800 0.00000 -0.00000 0.00001 0.00001 0.50801 D69 0.50608 0.00000 0.00001 0.00000 0.00001 0.50609 D70 -2.43535 -0.00000 0.00000 0.00001 0.00001 -2.43534 D71 -0.27034 -0.00000 -0.00000 -0.00001 -0.00001 -0.27035 D72 2.65606 0.00000 0.00000 -0.00001 -0.00001 2.65604 D73 2.74672 0.00000 0.00000 0.00001 0.00001 2.74673 D74 -0.25210 0.00000 -0.00001 0.00001 0.00001 -0.25209 D75 -0.11276 0.00000 0.00005 0.00004 0.00009 -0.11267 D76 3.01560 0.00000 0.00006 0.00004 0.00009 3.01569 D77 1.20682 -0.00000 0.00005 0.00003 0.00007 1.20689 D78 -1.94802 -0.00000 0.00005 0.00003 0.00008 -1.94794 D79 -2.73005 0.00000 0.00004 0.00003 0.00007 -2.72998 D80 0.39830 0.00000 0.00004 0.00003 0.00007 0.39838 D81 0.00816 -0.00000 -0.00001 -0.00001 -0.00002 0.00814 D82 -3.13940 0.00000 0.00000 0.00002 0.00002 -3.13938 D83 -3.13244 -0.00000 -0.00004 -0.00006 -0.00009 -3.13253 D84 0.00319 0.00000 -0.00002 -0.00003 -0.00005 0.00314 D85 -3.05981 0.00000 -0.00026 -0.00045 -0.00071 -3.06052 D86 0.08311 -0.00000 -0.00026 -0.00046 -0.00072 0.08239 D87 0.08800 -0.00000 -0.00027 -0.00048 -0.00076 0.08725 D88 -3.05227 -0.00000 -0.00027 -0.00049 -0.00076 -3.05303 D89 -3.13542 -0.00000 -0.00001 -0.00003 -0.00004 -3.13547 D90 0.01182 -0.00000 -0.00003 -0.00007 -0.00009 0.01173 D91 0.00485 0.00000 -0.00001 -0.00003 -0.00004 0.00481 D92 -3.13109 0.00000 -0.00003 -0.00006 -0.00009 -3.13117 D93 3.13653 0.00000 0.00001 0.00003 0.00004 3.13656 D94 -0.00396 0.00000 0.00001 0.00002 0.00003 -0.00393 D95 -0.00377 -0.00000 0.00001 0.00002 0.00003 -0.00374 D96 3.13893 -0.00000 0.00001 0.00001 0.00003 3.13896 D97 -0.00247 -0.00000 0.00001 0.00001 0.00002 -0.00245 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13355 -0.00000 0.00002 0.00004 0.00007 3.13362 D100 -0.00534 -0.00000 0.00002 0.00003 0.00005 -0.00529 D101 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00103 D102 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.13786 -0.00000 0.00001 0.00002 0.00003 3.13789 D104 -0.00216 -0.00000 0.00000 0.00002 0.00002 -0.00214 D105 0.00210 0.00000 -0.00001 -0.00001 -0.00002 0.00208 D106 -3.14066 0.00000 -0.00001 -0.00000 -0.00001 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 0.00000 -0.00001 -0.00001 0.00033 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 0.00000 -0.00001 -0.00001 -3.14010 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002361 0.000006 NO RMS Displacement 0.000410 0.000004 NO Predicted change in Energy=-2.056197D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647148 5.300871 7.296950 2 9 0 -1.111880 7.920680 3.842985 3 9 0 3.888424 9.620351 3.883591 4 8 0 3.115400 5.624542 4.903779 5 1 0 3.257330 5.387639 3.965643 6 7 0 5.255953 7.457511 0.950083 7 7 0 4.349365 6.053467 2.457856 8 7 0 4.951158 7.088766 3.081975 9 7 0 2.054282 7.542687 8.479322 10 7 0 -0.391053 9.413556 15.446463 11 6 0 4.555395 6.320541 1.180815 12 6 0 5.483196 7.915059 2.169651 13 6 0 4.939564 7.173826 4.534381 14 6 0 3.539882 6.927069 5.063275 15 6 0 2.419467 8.005342 4.927438 16 6 0 1.063622 7.509031 4.595414 17 6 0 0.117074 8.359675 4.155155 18 6 0 0.345396 9.791028 4.256690 19 6 0 1.632980 10.179793 4.202770 20 6 0 2.658600 9.344399 4.365306 21 6 0 3.075577 7.577858 6.296615 22 6 0 2.296363 6.917802 7.364852 23 6 0 1.009319 5.522491 8.872384 24 6 0 1.323861 6.764989 9.351225 25 6 0 0.953321 7.318354 10.667579 26 6 0 0.295442 6.536216 11.626454 27 6 0 -0.053539 7.070207 12.856510 28 6 0 0.257706 8.404774 13.144155 29 6 0 0.917922 9.195825 12.197794 30 6 0 1.261235 8.651106 10.969469 31 6 0 -0.101689 8.963512 14.419444 32 1 0 4.187287 5.673307 0.398033 33 1 0 6.010956 8.818898 2.437502 34 1 0 0.834641 6.458216 4.722813 35 1 0 -0.486133 10.426911 4.555409 36 1 0 3.702744 8.371945 6.689552 37 1 0 0.445473 4.733696 9.348345 38 1 0 0.055771 5.499280 11.418090 39 1 0 -0.562176 6.461461 13.595372 40 1 0 1.156672 10.228220 12.427370 41 1 0 1.772019 9.254330 10.228582 42 1 0 5.326004 8.148811 4.820209 43 1 0 5.584924 6.391955 4.943696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138629 0.000000 3 F 5.944094 5.281436 0.000000 4 O 2.826269 4.926198 4.195812 0.000000 5 H 3.701057 5.051864 4.280288 0.977940 0.000000 6 N 7.612969 7.009472 3.892747 4.855250 4.168029 7 N 5.593318 5.935508 3.868830 2.772938 1.977192 8 N 5.646156 6.166980 2.860229 2.972025 2.558077 9 N 2.567003 5.626995 5.366704 4.194015 5.144401 10 N 9.353235 11.721305 12.331127 11.738826 12.701494 11 C 6.848704 6.462631 4.317244 4.051970 3.211004 12 C 6.916534 6.804050 2.896361 4.281166 3.816794 13 C 4.688257 6.136432 2.741151 2.421634 2.518698 14 C 3.349071 4.910729 2.960895 1.379203 1.911669 15 C 3.677666 3.695080 2.419857 2.480543 2.911947 16 C 3.537622 2.338464 3.597759 2.802887 3.115970 17 C 4.644167 1.341826 3.985741 4.126905 4.327831 18 C 5.576670 2.406866 3.566705 5.044923 5.287145 19 C 5.777373 3.573135 2.345608 4.841415 5.065519 20 C 5.095851 4.064027 1.349320 3.786286 4.021712 21 C 2.868057 4.865452 3.264228 2.399380 3.203674 22 C 1.743720 5.002542 4.685895 2.898314 3.849608 23 C 1.714040 5.962017 7.068929 4.493976 5.398874 24 C 2.543266 6.132631 6.680202 4.928490 5.885567 25 C 3.989082 7.155622 7.741867 6.384745 7.345207 26 C 4.700828 8.029924 9.075976 7.346950 8.293373 27 C 6.077137 9.115208 10.126973 8.682053 9.635372 28 C 6.764212 9.413919 10.020867 9.154228 10.116616 29 C 6.302437 8.691888 8.839122 8.413420 9.367146 30 C 4.986020 7.546653 7.619136 7.027846 7.980488 31 C 8.197762 10.675649 11.285240 10.585191 11.547807 32 H 7.361120 6.708171 5.274239 4.631746 3.697874 33 H 7.418462 7.315529 2.690473 4.966959 4.657383 34 H 2.936971 2.588792 4.475375 2.435081 2.754789 35 H 6.192191 2.679608 4.498737 6.012915 6.305204 36 H 3.745118 5.611344 3.076754 3.328992 4.064992 37 H 2.444162 6.549137 8.099188 5.260825 6.108000 38 H 4.422176 8.037960 9.404315 7.198143 8.111807 39 H 6.774820 9.876261 11.140247 9.474639 10.415056 40 H 7.130256 9.174025 8.990447 9.035203 9.972202 41 H 4.923403 7.132415 6.698661 6.582824 7.508785 42 H 5.270579 6.515624 2.260380 3.356440 3.554402 43 H 4.715332 6.956705 3.797957 2.586323 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613867 6.142417 0.000000 10 N 15.679918 14.229043 13.668374 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412424 12 C 1.322246 2.198672 1.340954 7.190831 14.595411 13 C 3.609401 2.432179 1.454941 4.901374 12.349308 14 C 4.488275 2.864725 2.437908 3.775629 11.377411 15 C 4.915804 3.692311 3.264247 3.600456 10.978705 16 C 5.555783 4.181378 4.192857 4.008401 11.112541 17 C 6.123272 5.109961 5.112268 4.808187 11.351762 18 C 6.363373 5.765148 5.467652 5.079955 11.220332 19 C 5.578236 5.239278 4.671288 5.041897 11.450086 20 C 4.687252 4.162606 3.462750 4.531721 11.493355 21 C 5.775286 4.322311 3.753788 2.410081 9.955252 22 C 7.085176 5.388924 5.041845 1.300434 8.874876 23 C 9.194621 7.251483 7.177754 2.308168 7.766592 24 C 9.301619 7.561645 7.250215 1.377877 6.863510 25 C 10.628345 8.973995 8.577692 2.459859 5.388409 26 C 11.808486 10.036459 9.746236 3.743119 4.831442 27 C 13.042381 11.338047 10.981296 4.881180 3.508997 28 C 13.212689 11.681921 11.180690 5.072626 2.595988 29 C 12.179953 10.794239 10.188467 4.225070 3.509227 30 C 10.852213 9.419757 8.846977 2.838723 4.832687 31 C 14.573814 13.090448 12.553252 6.477037 1.158032 32 H 2.151788 2.100872 3.128989 8.564551 16.168053 33 H 2.153095 3.226285 2.128820 7.334001 14.511113 34 H 5.897464 4.200849 4.476121 4.095725 11.190757 35 H 7.401842 6.848998 6.548156 5.492681 10.938510 36 H 6.015825 4.868338 4.027369 2.570675 9.722531 37 H 10.054386 8.028760 8.069383 3.351701 7.732265 38 H 11.851402 9.951274 9.797045 4.099502 5.634625 39 H 13.955145 12.179242 11.887888 5.847125 3.488652 40 H 12.498362 11.270007 10.563650 4.858485 3.489134 41 H 10.072582 8.790473 8.116070 2.463596 5.650709 42 H 3.932006 3.305299 2.070184 4.945772 12.132667 43 H 4.146393 2.796530 2.086435 5.127404 12.455942 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058650 3.622933 1.516485 0.000000 15 C 4.630111 4.123103 2.682686 1.560915 0.000000 16 C 5.026378 5.057847 3.890889 2.586394 1.481512 17 C 5.718694 5.738917 4.980608 3.820033 2.454177 18 C 6.263336 5.854227 5.294643 4.365499 2.817862 19 C 5.706711 4.907826 4.480994 3.867422 2.423209 20 C 4.783569 3.852564 3.153216 2.665953 1.471820 21 C 5.471939 4.789797 2.596759 1.469773 1.577298 22 C 6.610769 6.175802 3.881189 2.616044 2.671869 23 C 8.507160 8.406342 6.082105 4.783922 4.869873 24 C 8.797497 8.378409 6.036758 4.829445 4.723211 25 C 10.196532 9.648347 7.316224 6.184790 5.964122 26 C 11.282956 10.874057 8.501289 7.331745 7.179597 27 C 12.574821 12.065577 9.705650 8.582988 8.358254 28 C 12.881601 12.164920 9.877410 8.846294 8.505714 29 C 11.952920 11.092598 8.887631 7.932421 7.518641 30 C 10.587766 9.787927 7.557964 6.561072 6.185842 31 C 14.280583 13.503615 11.239737 10.244318 9.867750 32 H 1.080353 3.137429 4.463951 4.873965 5.392503 33 H 3.152730 1.080370 2.872464 4.071843 4.445273 34 H 5.138941 5.500008 4.171091 2.766598 2.224218 35 H 7.325787 6.901748 6.326231 5.358696 3.800646 36 H 5.939820 4.879371 2.758619 2.181506 2.210485 37 H 9.279983 9.329167 7.023200 5.722594 5.843350 38 H 11.212622 10.992113 8.604707 7.386562 7.348194 39 H 13.428724 13.007942 10.624413 9.478415 9.295527 40 H 12.381691 11.370590 9.270322 8.414701 7.923687 41 H 9.910419 8.972895 6.840012 5.934803 5.484641 42 H 4.145069 2.665484 1.087028 2.177606 2.912051 43 H 3.901834 3.166310 1.093320 2.117272 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442434 2.733715 2.358429 1.332741 0.000000 21 C 2.635675 3.734947 4.063656 3.638041 2.650376 22 C 3.088525 4.138895 4.660726 4.591234 3.875160 23 C 4.716117 5.576554 6.321853 6.624554 6.135215 24 C 4.820691 5.567630 6.005713 6.185712 5.770120 25 C 6.076159 6.647956 6.898056 7.102360 6.836043 26 C 7.139467 7.692667 8.056656 8.377097 8.136012 27 C 8.347833 8.798034 9.028782 9.348855 9.199358 28 C 8.633239 8.990212 8.995355 9.219025 9.149611 29 C 7.788625 8.125549 7.983933 8.087021 8.024955 30 C 6.478577 6.915845 6.870195 6.947179 6.785887 31 C 9.999252 10.284362 10.206186 10.434024 10.433119 32 H 5.544833 6.156231 6.826785 6.427202 5.617211 33 H 5.554138 6.156221 6.029349 4.912726 3.902674 34 H 1.082994 2.110139 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477786 4.390939 4.382282 3.706254 2.727274 37 H 5.538497 6.342302 7.177156 7.585980 7.140532 38 H 7.183576 7.806141 8.353958 8.743891 8.444017 39 H 9.205425 9.653097 9.955936 10.337585 10.192097 40 H 8.291091 8.544107 8.222488 8.238523 8.248261 41 H 5.939737 6.358126 6.163343 6.098051 5.930611 42 H 4.315988 5.255446 5.274551 4.259641 2.958278 43 H 4.670260 5.864392 6.283178 5.523997 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865865 3.587786 2.539879 1.475228 0.000000 26 C 6.100931 4.723404 3.020291 2.507319 1.401423 27 C 7.285691 5.975246 4.404356 3.778546 2.422140 28 C 7.450704 6.306151 5.207735 4.267539 2.792421 29 C 6.488236 5.517863 4.955814 3.765196 2.422335 30 C 5.126331 4.131476 3.774846 2.485975 1.400777 31 C 8.831501 7.726762 6.621544 5.705483 4.230377 32 H 6.297340 7.325362 9.051898 9.463120 10.891662 33 H 5.004936 6.456868 8.791495 8.601568 9.775759 34 H 2.958419 3.054213 4.257350 4.664295 6.007842 35 H 4.882078 5.286691 6.702685 6.299651 7.006695 36 H 1.085501 2.132714 4.487614 3.914830 4.949149 37 H 4.931507 3.482866 1.080120 2.213081 2.945971 38 H 6.298351 4.843676 2.718531 2.735325 2.162844 39 H 8.231126 6.870143 5.065360 4.654250 3.406313 40 H 6.949300 6.155229 5.899451 4.635147 3.406690 41 H 4.468802 3.732995 4.043218 2.677204 2.147321 42 H 2.751397 4.143588 6.476994 6.201792 7.348589 43 H 3.087649 4.117420 6.093170 6.141834 7.421105 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915054 13.234409 13.614923 12.740928 11.365929 33 H 11.059592 12.181615 12.161570 11.015643 9.766395 34 H 6.925105 8.204902 8.662617 7.960953 6.634113 35 H 8.108517 8.964534 8.854879 7.867210 6.880912 36 H 6.273166 7.337271 7.316505 6.226937 4.935239 37 H 2.908843 4.244469 5.283961 5.315370 4.317362 38 H 1.084478 2.132795 3.385554 3.875008 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615799 9.730622 9.748909 8.657725 7.388373 43 H 8.524006 9.739862 9.983897 9.069980 7.752934 31 32 33 34 35 31 C 0.000000 32 H 15.027333 0.000000 33 H 13.451851 4.168926 0.000000 34 H 10.058722 5.528114 6.131044 0.000000 35 H 9.979405 7.856296 7.020214 4.186049 0.000000 36 H 8.635676 6.862991 4.858760 3.969438 5.130706 37 H 6.626219 9.746390 9.768481 4.951865 7.500188 38 H 4.586265 11.770360 11.275418 6.808298 8.465908 39 H 2.674211 14.048072 13.162889 8.981837 9.871753 40 H 2.674195 13.215022 11.195880 8.583521 8.044008 41 H 4.599857 10.737642 8.880266 6.245833 6.217644 42 H 11.057528 5.194270 2.568164 4.799994 6.248264 43 H 11.346377 4.809667 3.514622 4.755877 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626589 2.240944 0.000000 39 H 8.338455 4.694440 2.459310 0.000000 40 H 6.546051 6.338454 4.959184 4.301992 0.000000 41 H 4.126867 4.792773 4.296608 4.958211 2.482293 42 H 2.485802 7.482420 8.850278 10.701463 8.920548 43 H 3.242064 6.968838 8.560735 10.613348 9.504300 41 42 43 41 H 0.000000 42 H 6.565325 0.000000 43 H 7.117686 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4063555233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= -0.000244 0.000183 -0.000128 Rot= 1.000000 -0.000004 0.000001 0.000009 Ang= -0.00 deg. B after Tr= 0.000597 -0.000423 0.000283 Rot= 1.000000 0.000009 -0.000003 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 741 628. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 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 -0.000000158 -0.000000140 -0.000000850 2 9 0.000000231 0.000001422 0.000000048 3 9 0.000000143 0.000001244 0.000001019 4 8 0.000000197 0.000001327 -0.000000574 5 1 0.000000214 0.000001285 -0.000001120 6 7 0.000000449 0.000002425 -0.000000067 7 7 0.000000169 0.000002207 -0.000000496 8 7 0.000000369 0.000001320 -0.000000027 9 7 -0.000000148 -0.000000878 -0.000000315 10 7 -0.000000448 -0.000003762 0.000000319 11 6 0.000000364 0.000002447 -0.000000278 12 6 0.000000195 0.000001857 0.000000585 13 6 -0.000000067 0.000001099 -0.000000052 14 6 0.000000138 -0.000000087 -0.000000354 15 6 0.000000415 0.000001495 0.000000356 16 6 0.000000085 0.000000941 -0.000000261 17 6 0.000000340 0.000001565 0.000000092 18 6 0.000000106 0.000000883 0.000000736 19 6 0.000000222 0.000001591 0.000001136 20 6 0.000000219 0.000000716 0.000000807 21 6 -0.000000055 0.000000325 0.000000103 22 6 0.000000117 -0.000000160 -0.000000197 23 6 -0.000000277 -0.000000768 -0.000000958 24 6 -0.000000085 -0.000001169 -0.000000441 25 6 -0.000000253 -0.000001620 -0.000000041 26 6 -0.000000356 -0.000001903 -0.000000605 27 6 -0.000000394 -0.000002503 -0.000000438 28 6 -0.000000322 -0.000002861 -0.000000035 29 6 -0.000000347 -0.000002279 0.000000666 30 6 -0.000000209 -0.000001819 0.000000353 31 6 -0.000000680 -0.000003004 0.000001171 32 1 0.000000417 0.000002799 -0.000000822 33 1 0.000000385 0.000001995 0.000000785 34 1 0.000000092 0.000000939 -0.000000619 35 1 0.000000315 0.000001120 0.000001070 36 1 -0.000000059 0.000000049 0.000000463 37 1 -0.000000255 -0.000001062 -0.000001360 38 1 -0.000000365 -0.000002009 -0.000001099 39 1 -0.000000500 -0.000002852 -0.000000654 40 1 -0.000000318 -0.000002364 0.000001124 41 1 -0.000000178 -0.000001428 0.000000688 42 1 0.000000081 0.000000844 0.000000460 43 1 0.000000211 0.000000772 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003762 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 0.000000525 RMS 0.000000097 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 93 116 117 118 120 122 123 128 129 130 136 146 153 157 169 178 179 181 185 187 188 189 DE= -1.82D-10 DEPred=-2.06D-10 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00007 0.00059 0.00196 0.00309 0.00713 Eigenvalues --- 0.01111 0.01171 0.01455 0.01589 0.01699 Eigenvalues --- 0.01786 0.01830 0.01889 0.01956 0.02016 Eigenvalues --- 0.02078 0.02105 0.02143 0.02164 0.02179 Eigenvalues --- 0.02201 0.02202 0.02227 0.02277 0.02378 Eigenvalues --- 0.02512 0.02572 0.02704 0.02936 0.02986 Eigenvalues --- 0.03341 0.03726 0.04017 0.05145 0.05479 Eigenvalues --- 0.05835 0.05946 0.06565 0.06873 0.06931 Eigenvalues --- 0.07428 0.08243 0.08942 0.10282 0.12380 Eigenvalues --- 0.12929 0.13490 0.14900 0.15052 0.15204 Eigenvalues --- 0.15370 0.15752 0.15963 0.16001 0.16106 Eigenvalues --- 0.16328 0.17141 0.17790 0.18907 0.20666 Eigenvalues --- 0.21764 0.22243 0.22495 0.22555 0.23007 Eigenvalues --- 0.23653 0.23998 0.24465 0.24880 0.25165 Eigenvalues --- 0.25485 0.26046 0.27220 0.27915 0.28594 Eigenvalues --- 0.29937 0.30439 0.31025 0.31996 0.32314 Eigenvalues --- 0.32753 0.33338 0.34123 0.34417 0.34964 Eigenvalues --- 0.35084 0.35231 0.35291 0.35424 0.35460 Eigenvalues --- 0.35569 0.35609 0.35785 0.35945 0.35958 Eigenvalues --- 0.36444 0.37018 0.38043 0.40423 0.42380 Eigenvalues --- 0.42556 0.43791 0.45656 0.45879 0.45967 Eigenvalues --- 0.47207 0.47915 0.48311 0.49374 0.49478 Eigenvalues --- 0.50907 0.51709 0.52136 0.52574 0.53428 Eigenvalues --- 0.54955 0.56136 0.56358 0.60563 0.62837 Eigenvalues --- 0.64506 0.69313 1.29034 Eigenvalue 1 is 6.55D-05 Eigenvector: D87 D85 D88 D86 D75 1 0.43602 0.42789 0.42015 0.41202 -0.20943 D77 D79 D76 D78 D80 1 -0.20424 -0.20019 -0.19777 -0.19258 -0.18852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.21406956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10598 -0.10598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 -0.00000 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0.00481 0.00000 -0.00000 -0.00000 -0.00001 0.00481 D92 -3.13117 -0.00000 -0.00001 -0.00000 -0.00001 -3.13119 D93 3.13656 -0.00000 0.00000 -0.00001 -0.00001 3.13656 D94 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D96 3.13896 0.00000 0.00000 0.00001 0.00001 3.13896 D97 -0.00245 0.00000 0.00000 0.00000 0.00001 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13362 0.00000 0.00001 0.00001 0.00001 3.13363 D100 -0.00529 -0.00000 0.00000 0.00000 0.00001 -0.00528 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D103 3.13789 0.00000 0.00000 0.00000 0.00000 3.13790 D104 -0.00214 -0.00000 0.00000 -0.00001 -0.00000 -0.00214 D105 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 -0.00000 -0.00000 -0.00000 -0.00001 -3.14067 D107 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 -0.00000 0.00001 0.00001 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.523949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647312 5.300798 7.297010 2 9 0 -1.111887 7.920704 3.843128 3 9 0 3.888425 9.620347 3.883588 4 8 0 3.115411 5.624538 4.903757 5 1 0 3.257315 5.387647 3.965612 6 7 0 5.255898 7.457523 0.950032 7 7 0 4.349298 6.053491 2.457807 8 7 0 4.951135 7.088766 3.081926 9 7 0 2.054318 7.542667 8.479322 10 7 0 -0.391243 9.413635 15.446365 11 6 0 4.555312 6.320573 1.180764 12 6 0 5.483176 7.915054 2.169599 13 6 0 4.939571 7.173814 4.534334 14 6 0 3.539902 6.927059 5.063261 15 6 0 2.419492 8.005347 4.927481 16 6 0 1.063636 7.509043 4.595488 17 6 0 0.117079 8.359693 4.155258 18 6 0 0.345409 9.791044 4.256796 19 6 0 1.632994 10.179799 4.202844 20 6 0 2.658617 9.344404 4.365347 21 6 0 3.075639 7.577832 6.296625 22 6 0 2.296442 6.917766 7.364872 23 6 0 1.009465 5.522425 8.872435 24 6 0 1.323931 6.764955 9.351243 25 6 0 0.953343 7.318341 10.667575 26 6 0 0.295393 6.536231 11.626424 27 6 0 -0.053636 7.070243 12.856457 28 6 0 0.257626 8.404806 13.144105 29 6 0 0.917908 9.195830 12.197768 30 6 0 1.261272 8.651089 10.969467 31 6 0 -0.101829 8.963570 14.419370 32 1 0 4.187170 5.673357 0.397983 33 1 0 6.010970 8.818876 2.437446 34 1 0 0.834653 6.458228 4.722893 35 1 0 -0.486106 10.426926 4.555555 36 1 0 3.702826 8.371903 6.689562 37 1 0 0.445665 4.733610 9.348417 38 1 0 0.055697 5.499302 11.418057 39 1 0 -0.562328 6.461519 13.595300 40 1 0 1.156666 10.228224 12.427345 41 1 0 1.772105 9.254294 10.228598 42 1 0 5.326025 8.148795 4.820160 43 1 0 5.584935 6.391935 4.943625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138715 0.000000 3 F 5.944118 5.281434 0.000000 4 O 2.826266 4.926192 4.195806 0.000000 5 H 3.701062 5.051862 4.280277 0.977942 0.000000 6 N 7.612982 7.009510 3.892755 4.855252 4.168027 7 N 5.593313 5.935499 3.868813 2.772931 1.977182 8 N 5.646150 6.166992 2.860230 2.972023 2.558072 9 N 2.567001 5.626906 5.366700 4.194020 5.144404 10 N 9.353241 11.721061 12.331102 11.738844 12.701505 11 C 6.848712 6.462642 4.317233 4.051969 3.211000 12 C 6.916540 6.804086 2.896379 4.281168 3.816793 13 C 4.688234 6.136429 2.741149 2.421630 2.518694 14 C 3.349067 4.910723 2.960894 1.379201 1.911669 15 C 3.677705 3.695081 2.419856 2.480549 2.911957 16 C 3.537689 2.338464 3.597754 2.802886 3.115974 17 C 4.644249 1.341825 3.985738 4.126902 4.327829 18 C 5.576752 2.406866 3.566705 5.044922 5.287144 19 C 5.777432 3.573133 2.345609 4.841410 5.065513 20 C 5.095894 4.064029 1.349320 3.786285 4.021711 21 C 2.868060 4.865448 3.264236 2.399379 3.203676 22 C 1.743720 5.002527 4.685903 2.898316 3.849612 23 C 1.714040 5.962030 7.068943 4.493978 5.398880 24 C 2.543267 6.132561 6.680205 4.928497 5.885573 25 C 3.989083 7.155494 7.741861 6.384755 7.345214 26 C 4.700831 8.029751 9.075966 7.346968 8.293387 27 C 6.077139 9.115004 10.126957 8.682071 9.635386 28 C 6.764216 9.413718 10.020848 9.154242 10.116625 29 C 6.302439 8.691722 8.839104 8.413426 9.367149 30 C 4.986022 7.546526 7.619125 7.027850 7.980490 31 C 8.197768 10.675424 11.285219 10.585209 11.547819 32 H 7.361131 6.708174 5.274222 4.631744 3.697869 33 H 7.418473 7.315583 2.690517 4.966966 4.657385 34 H 2.937028 2.588792 4.475371 2.435079 2.754798 35 H 6.192272 2.679609 4.498736 6.012911 6.305202 36 H 3.745106 5.611349 3.076775 3.328990 4.064993 37 H 2.444162 6.549179 8.099206 5.260826 6.108005 38 H 4.422180 8.037785 9.404309 7.198169 8.111828 39 H 6.774825 9.876037 11.140231 9.474662 10.415074 40 H 7.130260 9.173863 8.990428 9.035208 9.972203 41 H 4.923405 7.132328 6.698653 6.582821 7.508781 42 H 5.270560 6.515622 2.260382 3.356438 3.554398 43 H 4.715280 6.956699 3.797956 2.586317 2.717152 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182150 6.613865 6.142431 0.000000 10 N 15.679931 14.229052 13.668407 7.617150 0.000000 11 C 1.355255 1.320838 2.088352 7.811365 15.412423 12 C 1.322246 2.198672 1.340955 7.190852 14.595446 13 C 3.609401 2.432182 1.454942 4.901395 12.349364 14 C 4.488284 2.864722 2.437913 3.775633 11.377425 15 C 4.915834 3.692314 3.264263 3.600416 10.978634 16 C 5.555814 4.181373 4.192869 4.008335 11.112410 17 C 6.123304 5.109949 5.112279 4.808113 11.351575 18 C 6.363404 5.765135 5.467663 5.079891 11.220140 19 C 5.578262 5.239263 4.671296 5.041850 11.449948 20 C 4.687278 4.162598 3.462761 4.531691 11.493276 21 C 5.775298 4.322308 3.753793 2.410083 9.955258 22 C 7.085189 5.388921 5.041851 1.300432 8.874882 23 C 9.194633 7.251480 7.177756 2.308166 7.766598 24 C 9.301633 7.561645 7.250227 1.377878 6.863515 25 C 10.628358 8.973998 8.577710 2.459861 5.388413 26 C 11.808503 10.036469 9.746265 3.743124 4.831446 27 C 13.042397 11.338057 10.981327 4.881185 3.509001 28 C 13.212701 11.681926 11.180717 5.072630 2.595991 29 C 12.179960 10.794237 10.188484 4.225070 3.509230 30 C 10.852221 9.419754 8.846990 2.838722 4.832691 31 C 14.573829 13.090457 12.553285 6.477044 1.158032 32 H 2.151787 2.100872 3.128990 8.564544 16.168034 33 H 2.153094 3.226286 2.128822 7.334035 14.511169 34 H 5.897499 4.200852 4.476135 4.095650 11.190625 35 H 7.401876 6.848986 6.548167 5.492599 10.938258 36 H 6.015840 4.868337 4.027375 2.570691 9.722562 37 H 10.054398 8.028757 8.069382 3.351700 7.732271 38 H 11.851425 9.951292 9.797081 4.099511 5.634627 39 H 13.955164 12.179257 11.887925 5.847132 3.488653 40 H 12.498368 11.270003 10.563666 4.858485 3.489134 41 H 10.072586 8.790463 8.116074 2.463590 5.650713 42 H 3.932005 3.305299 2.070183 4.945799 12.132733 43 H 4.146388 2.796539 2.086432 5.127435 12.456039 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481681 2.537108 0.000000 14 C 4.058653 3.622945 1.516485 0.000000 15 C 4.630127 4.123134 2.682687 1.560917 0.000000 16 C 5.026390 5.057877 3.890885 2.586389 1.481513 17 C 5.718701 5.738950 4.980606 3.820029 2.454179 18 C 6.263340 5.854262 5.294643 4.365499 2.817863 19 C 5.706709 4.907856 4.480991 3.867420 2.423204 20 C 4.783574 3.852595 3.153216 2.665953 1.471818 21 C 5.471944 4.789813 2.596756 1.469773 1.577293 22 C 6.610773 6.175818 3.881190 2.616045 2.671862 23 C 8.507166 8.406354 6.082100 4.783922 4.869881 24 C 8.797501 8.378428 6.036773 4.829450 4.723187 25 C 10.196533 9.648370 7.316252 6.184797 5.964079 26 C 11.282962 10.874088 8.501332 7.331759 7.179549 27 C 12.574824 12.065610 9.705698 8.583002 8.358196 28 C 12.881601 12.164950 9.877454 8.846304 8.505653 29 C 11.952915 11.092621 8.887662 7.932424 7.518582 30 C 10.587761 9.787946 7.557986 6.561074 6.185793 31 C 14.280583 13.503650 11.239790 10.244332 9.867684 32 H 1.080353 3.137429 4.463953 4.873966 5.392515 33 H 3.152730 1.080371 2.872466 4.071861 4.445314 34 H 5.138962 5.500038 4.171087 2.766591 2.224218 35 H 7.325793 6.901783 6.326227 5.358691 3.800641 36 H 5.939826 4.879388 2.758616 2.181507 2.210484 37 H 9.279989 9.329176 7.023189 5.722593 5.843366 38 H 11.212635 10.992150 8.604758 7.386582 7.348154 39 H 13.428730 13.007980 10.624470 9.478434 9.295469 40 H 12.381684 11.370611 9.270351 8.414703 7.923627 41 H 9.910411 8.972908 6.840020 5.934798 5.484598 42 H 4.145068 2.665484 1.087028 2.177607 2.912049 43 H 3.901838 3.166303 1.093320 2.117270 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758854 2.369188 1.346075 0.000000 20 C 2.442433 2.733717 2.358432 1.332739 0.000000 21 C 2.635670 3.734948 4.063664 3.638046 2.650381 22 C 3.088512 4.138888 4.660729 4.591236 3.875163 23 C 4.716127 5.576575 6.321882 6.624576 6.135231 24 C 4.820646 5.567579 6.005673 6.185685 5.770104 25 C 6.076081 6.647858 6.897965 7.102296 6.836005 26 C 7.139371 7.692537 8.056533 8.377011 8.135963 27 C 8.347721 8.797880 9.028631 9.348748 9.199297 28 C 8.633127 8.990058 8.995200 9.218914 9.149545 29 C 7.788526 8.125417 7.983800 8.086925 8.024896 30 C 6.478497 6.915745 6.870098 6.947109 6.785842 31 C 9.999130 10.284190 10.206010 10.433898 10.433047 32 H 5.544840 6.156229 6.826778 6.427192 5.617209 33 H 5.554180 6.156271 6.029405 4.912781 3.902724 34 H 1.082994 2.110139 3.400627 3.841600 3.432884 35 H 3.304139 2.190325 1.088586 2.162420 3.331263 36 H 3.477786 4.390948 4.382301 3.706273 2.727289 37 H 5.538524 6.342345 7.177206 7.586017 7.140557 38 H 7.183484 7.806013 8.353840 8.743810 8.443975 39 H 9.205307 9.652929 9.955771 10.337470 10.192033 40 H 8.290994 8.543978 8.222356 8.238425 8.248200 41 H 5.939676 6.358056 6.163276 6.098002 5.930576 42 H 4.315984 5.255444 5.274552 4.259640 2.958277 43 H 4.670254 5.864387 6.283176 5.523994 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889546 2.424053 0.000000 24 C 3.613853 2.216934 1.368220 0.000000 25 C 4.865868 3.587788 2.539880 1.475229 0.000000 26 C 6.100939 4.723409 3.020291 2.507320 1.401423 27 C 7.285698 5.975251 4.404357 3.778547 2.422141 28 C 7.450708 6.306155 5.207739 4.267542 2.792423 29 C 6.488236 5.517863 4.955817 3.765198 2.422336 30 C 5.126329 4.131475 3.774849 2.485976 1.400777 31 C 8.831509 7.726769 6.621551 5.705489 4.230382 32 H 6.297341 7.325363 9.051902 9.463117 10.891654 33 H 5.004960 6.456893 8.791514 8.601599 9.775797 34 H 2.958405 3.054186 4.257344 4.664236 6.007755 35 H 4.882078 5.286685 6.702709 6.299594 7.006575 36 H 1.085501 2.132715 4.487611 3.914840 4.949165 37 H 4.931510 3.482867 1.080120 2.213080 2.945972 38 H 6.298365 4.843685 2.718529 2.735327 2.162845 39 H 8.231137 6.870150 5.065361 4.654253 3.406315 40 H 6.949299 6.155230 5.899457 4.635150 3.406692 41 H 4.468795 3.732990 4.043222 2.677204 2.147320 42 H 2.751397 4.143593 6.476993 6.201813 7.348623 43 H 3.087641 4.117416 6.093153 6.141855 7.421150 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407562 1.400244 0.000000 29 C 2.790596 2.428146 1.399016 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721600 2.455546 1.437959 2.455468 3.722569 32 H 11.915048 13.234398 13.614909 12.740911 11.365915 33 H 11.059638 12.181665 12.161618 11.015682 9.766430 34 H 6.925000 8.204784 8.662501 7.960851 6.634027 35 H 8.108356 8.964336 8.854676 7.867036 6.880784 36 H 6.273189 7.337297 7.316530 6.226954 4.935252 37 H 2.908839 4.244468 5.283965 5.315376 4.317368 38 H 1.084479 2.132793 3.385554 3.875007 3.404176 39 H 2.148893 1.084067 2.156911 3.408908 3.874886 40 H 3.874800 3.409078 2.155660 1.084227 2.150280 41 H 3.394475 3.874152 3.393443 2.147254 1.083371 42 H 8.615849 9.730678 9.748962 8.657764 7.388402 43 H 8.524076 9.739943 9.983973 9.070036 7.752973 31 32 33 34 35 31 C 0.000000 32 H 15.027318 0.000000 33 H 13.451905 4.168926 0.000000 34 H 10.058598 5.528132 6.131083 0.000000 35 H 9.979174 7.856292 7.020271 4.186044 0.000000 36 H 8.635705 6.862995 4.858786 3.969427 5.130716 37 H 6.626227 9.746396 9.768497 4.951877 7.500238 38 H 4.586268 11.770360 11.275470 6.808195 8.465752 39 H 2.674212 14.048064 13.162944 8.981713 9.871537 40 H 2.674196 13.215003 11.195919 8.583422 8.043833 41 H 4.599861 10.737627 8.880293 6.245765 6.217555 42 H 11.057590 5.194269 2.568167 4.799989 6.248261 43 H 11.346467 4.809674 3.514610 4.755870 7.299951 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.626617 2.240930 0.000000 39 H 8.338485 4.694437 2.459310 0.000000 40 H 6.546069 6.338463 4.959184 4.301991 0.000000 41 H 4.126872 4.792781 4.296608 4.958211 2.482296 42 H 2.485803 7.482413 8.850334 10.701527 8.920585 43 H 3.242052 6.968810 8.560814 10.613442 9.504354 41 42 43 41 H 0.000000 42 H 6.565339 0.000000 43 H 7.117704 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277863 0.0637789 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4067543740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000138 -0.000079 0.000055 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2042 1750. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000222 -0.000001149 2 9 -0.000000069 0.000001252 -0.000000414 3 9 0.000000213 0.000001591 0.000001123 4 8 -0.000000486 -0.000000235 -0.000002446 5 1 -0.000000138 0.000001788 0.000000446 6 7 0.000000407 0.000003194 -0.000001067 7 7 0.000000816 0.000002230 0.000000125 8 7 -0.000000922 0.000002313 -0.000001311 9 7 0.000000212 -0.000000085 0.000001183 10 7 -0.000000666 -0.000003298 0.000001566 11 6 -0.000000215 0.000001687 -0.000000216 12 6 0.000000825 0.000001478 0.000002285 13 6 0.000001066 0.000000692 0.000000068 14 6 0.000001479 0.000001505 -0.000000361 15 6 -0.000000350 -0.000001219 -0.000000626 16 6 -0.000000638 0.000001314 0.000000208 17 6 0.000000807 0.000001372 0.000000864 18 6 0.000000425 0.000000586 0.000001711 19 6 0.000000224 0.000002140 0.000000842 20 6 0.000000666 0.000001115 0.000000101 21 6 -0.000000504 0.000000143 0.000001131 22 6 -0.000000021 -0.000000618 -0.000000864 23 6 -0.000000463 -0.000000906 -0.000000967 24 6 -0.000000107 -0.000000786 -0.000000912 25 6 -0.000000429 -0.000001393 -0.000000377 26 6 -0.000000305 -0.000002767 -0.000000439 27 6 -0.000000451 -0.000001617 0.000000302 28 6 -0.000000614 -0.000002467 0.000000822 29 6 -0.000000730 -0.000002127 0.000001457 30 6 -0.000000333 -0.000001623 0.000000373 31 6 0.000000201 -0.000004387 -0.000002151 32 1 0.000000503 0.000002774 -0.000000727 33 1 0.000000095 0.000001752 0.000000822 34 1 0.000000259 0.000001147 -0.000000608 35 1 0.000000110 0.000001444 0.000000555 36 1 0.000000027 0.000000455 0.000000254 37 1 -0.000000244 -0.000001197 -0.000001559 38 1 -0.000000232 -0.000001696 -0.000001088 39 1 -0.000000438 -0.000002971 -0.000001002 40 1 -0.000000144 -0.000002714 0.000000803 41 1 -0.000000038 -0.000001367 0.000000704 42 1 0.000000017 0.000000744 0.000000563 43 1 0.000000280 0.000000977 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004387 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001908 RMS 0.000000327 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 99 100 102 103 105 106 108 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 134 136 137 138 140 141 143 144 145 146 147 148 149 150 151 152 153 155 156 157 158 159 161 162 163 164 165 166 167 169 171 173 174 175 176 177 178 179 181 182 183 184 185 186 187 188 189 190 DE= 1.24D-10 DEPred=-1.52D-11 R=-8.15D+00 Trust test=-8.15D+00 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00011 0.00073 0.00184 0.00271 0.00379 Eigenvalues --- 0.00973 0.01105 0.01267 0.01536 0.01706 Eigenvalues --- 0.01732 0.01794 0.01842 0.01952 0.02011 Eigenvalues --- 0.02089 0.02099 0.02141 0.02165 0.02176 Eigenvalues --- 0.02190 0.02206 0.02228 0.02249 0.02351 Eigenvalues --- 0.02476 0.02569 0.02720 0.02828 0.02995 Eigenvalues --- 0.03069 0.03230 0.03586 0.05030 0.05452 Eigenvalues --- 0.05800 0.05957 0.06309 0.06615 0.06991 Eigenvalues --- 0.07407 0.07629 0.08972 0.10346 0.12345 Eigenvalues --- 0.12799 0.13257 0.14593 0.14924 0.15040 Eigenvalues --- 0.15276 0.15735 0.15932 0.16000 0.16100 Eigenvalues --- 0.16250 0.17105 0.17850 0.18650 0.20335 Eigenvalues --- 0.20811 0.21992 0.22275 0.22521 0.23090 Eigenvalues --- 0.23887 0.23979 0.24262 0.24853 0.24886 Eigenvalues --- 0.25414 0.26039 0.26835 0.27323 0.27609 Eigenvalues --- 0.29492 0.30058 0.30800 0.31076 0.32207 Eigenvalues --- 0.32725 0.32817 0.33993 0.34404 0.34834 Eigenvalues --- 0.35013 0.35104 0.35230 0.35370 0.35427 Eigenvalues --- 0.35531 0.35611 0.35743 0.35928 0.35946 Eigenvalues --- 0.36098 0.36277 0.37414 0.39144 0.41279 Eigenvalues --- 0.42403 0.42608 0.45709 0.45891 0.46030 Eigenvalues --- 0.47712 0.48087 0.48496 0.48760 0.49616 Eigenvalues --- 0.50473 0.51615 0.52098 0.52677 0.53127 Eigenvalues --- 0.55200 0.56300 0.57505 0.60306 0.61961 Eigenvalues --- 0.63917 0.68204 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.96540971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01819 0.90474 0.07706 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.04161 -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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78134 R25 2.98065 0.00000 0.00001 -0.00000 0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79270 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 0.00000 0.00000 -0.00000 -0.00000 2.64831 R38 2.64708 0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00001 0.00000 -0.00000 2.71734 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 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00001 0.00000 -0.00001 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96315 0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 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0.00001 0.00000 0.00001 0.01174 D91 0.00481 0.00000 0.00001 0.00000 0.00001 0.00482 D92 -3.13119 0.00000 0.00002 0.00000 0.00002 -3.13117 D93 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D94 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D95 -0.00374 0.00000 -0.00001 -0.00000 -0.00001 -0.00374 D96 3.13896 -0.00000 -0.00001 0.00000 -0.00001 3.13895 D97 -0.00245 -0.00000 -0.00001 -0.00000 -0.00001 -0.00246 D98 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13363 -0.00000 -0.00002 -0.00000 -0.00002 3.13361 D100 -0.00528 -0.00000 -0.00001 -0.00000 -0.00001 -0.00530 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00001 -0.00000 0.00001 -3.14106 D103 3.13790 -0.00000 -0.00001 0.00000 -0.00001 3.13789 D104 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D105 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 0.00001 -0.00000 0.00001 -3.14067 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.544729D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647118 5.300878 7.296944 2 9 0 -1.111875 7.920701 3.842964 3 9 0 3.888436 9.620347 3.883595 4 8 0 3.115385 5.624542 4.903775 5 1 0 3.257315 5.387641 3.965638 6 7 0 5.255975 7.457501 0.950090 7 7 0 4.349350 6.053472 2.457856 8 7 0 4.951158 7.088759 3.081980 9 7 0 2.054279 7.542686 8.479324 10 7 0 -0.391048 9.413551 15.446471 11 6 0 4.555394 6.320544 1.180816 12 6 0 5.483217 7.915043 2.169661 13 6 0 4.939559 7.173816 4.534386 14 6 0 3.539874 6.927065 5.063275 15 6 0 2.419466 8.005347 4.927437 16 6 0 1.063620 7.509042 4.595405 17 6 0 0.117080 8.359691 4.155139 18 6 0 0.345408 9.791042 4.256673 19 6 0 1.632994 10.179802 4.202761 20 6 0 2.658609 9.344402 4.365304 21 6 0 3.075569 7.577856 6.296614 22 6 0 2.296350 6.917803 7.364850 23 6 0 1.009297 5.522498 8.872380 24 6 0 1.323855 6.764990 9.351227 25 6 0 0.953322 7.318353 10.667583 26 6 0 0.295495 6.536196 11.626479 27 6 0 -0.053485 7.070186 12.856537 28 6 0 0.257711 8.404769 13.144162 29 6 0 0.917877 9.195837 12.197781 30 6 0 1.261189 8.651120 10.969455 31 6 0 -0.101685 8.963506 14.419453 32 1 0 4.187280 5.673318 0.398030 33 1 0 6.010992 8.818872 2.437517 34 1 0 0.834632 6.458229 4.722803 35 1 0 -0.486121 10.426930 4.555383 36 1 0 3.702739 8.371939 6.689554 37 1 0 0.445441 4.733709 9.348339 38 1 0 0.055868 5.499247 11.418132 39 1 0 -0.562082 6.461426 13.595415 40 1 0 1.156589 10.228244 12.427342 41 1 0 1.771935 9.254357 10.228553 42 1 0 5.326002 8.148800 4.820216 43 1 0 5.584914 6.391942 4.943702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138627 0.000000 3 F 5.944095 5.281435 0.000000 4 O 2.826273 4.926195 4.195811 0.000000 5 H 3.701061 5.051858 4.280285 0.977940 0.000000 6 N 7.612977 7.009479 3.892751 4.855254 4.168032 7 N 5.593320 5.935491 3.868820 2.772936 1.977190 8 N 5.646160 6.166977 2.860228 2.972025 2.558077 9 N 2.567003 5.627012 5.366706 4.194016 5.144401 10 N 9.353234 11.721329 12.331133 11.738829 12.701497 11 C 6.848709 6.462622 4.317238 4.051972 3.211006 12 C 6.916541 6.804059 2.896370 4.281169 3.816797 13 C 4.688260 6.136429 2.741150 2.421634 2.518698 14 C 3.349073 4.910728 2.960896 1.379202 1.911667 15 C 3.677667 3.695080 2.419856 2.480543 2.911946 16 C 3.537622 2.338464 3.597758 2.802886 3.115966 17 C 4.644167 1.341826 3.985739 4.126903 4.327825 18 C 5.576672 2.406866 3.566704 5.044922 5.287140 19 C 5.777375 3.573136 2.345608 4.841415 5.065516 20 C 5.095852 4.064027 1.349320 3.786285 4.021708 21 C 2.868058 4.865453 3.264227 2.399380 3.203673 22 C 1.743720 5.002548 4.685895 2.898316 3.849609 23 C 1.714040 5.962028 7.068931 4.493979 5.398878 24 C 2.543266 6.132651 6.680205 4.928492 5.885569 25 C 3.989081 7.155648 7.741871 6.384747 7.345209 26 C 4.700827 8.029985 9.075983 7.346948 8.293373 27 C 6.077135 9.115265 10.126981 8.682053 9.635373 28 C 6.764211 9.413945 10.020873 9.154230 10.116619 29 C 6.302436 8.691883 8.839125 8.413425 9.367150 30 C 4.986020 7.546643 7.619136 7.027851 7.980492 31 C 8.197761 10.675675 11.285247 10.585194 11.547810 32 H 7.361124 6.708156 5.274231 4.631747 3.697874 33 H 7.418471 7.315548 2.690492 4.966963 4.657386 34 H 2.936970 2.588791 4.475375 2.435080 2.754786 35 H 6.192194 2.679607 4.498736 6.012916 6.305200 36 H 3.745119 5.611346 3.076754 3.328992 4.064991 37 H 2.444163 6.549145 8.099189 5.260830 6.108005 38 H 4.422174 8.038049 9.404323 7.198138 8.111805 39 H 6.774819 9.876338 11.140257 9.474636 10.415056 40 H 7.130255 9.173998 8.990447 9.035210 9.972207 41 H 4.923404 7.132373 6.698657 6.582832 7.508791 42 H 5.270580 6.515620 2.260377 3.356440 3.554401 43 H 4.715337 6.956703 3.797955 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613863 6.142416 0.000000 10 N 15.679925 14.229042 13.668375 7.617145 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412427 12 C 1.322247 2.198672 1.340954 7.190835 14.595417 13 C 3.609401 2.432180 1.454941 4.901371 12.349307 14 C 4.488279 2.864720 2.437908 3.775629 11.377413 15 C 4.915812 3.692303 3.264248 3.600461 10.978712 16 C 5.555791 4.181366 4.192856 4.008412 11.112554 17 C 6.123278 5.109944 5.112265 4.808203 11.351784 18 C 6.363378 5.765130 5.467648 5.079974 11.220359 19 C 5.578241 5.239263 4.671285 5.041910 11.450105 20 C 4.687258 4.162593 3.462749 4.531728 11.493366 21 C 5.775290 4.322306 3.753788 2.410081 9.955255 22 C 7.085181 5.388921 5.041846 1.300434 8.874878 23 C 9.194628 7.251484 7.177756 2.308168 7.766590 24 C 9.301625 7.561643 7.250215 1.377877 6.863510 25 C 10.628352 8.973993 8.577691 2.459860 5.388409 26 C 11.808490 10.036455 9.746230 3.743118 4.831444 27 C 13.042386 11.338043 10.981291 4.881180 3.508998 28 C 13.212696 11.681919 11.180690 5.072628 2.595989 29 C 12.179961 10.794240 10.188473 4.225073 3.509226 30 C 10.852221 9.419758 8.846983 2.838727 4.832687 31 C 14.573822 13.090447 12.553254 6.477040 1.158032 32 H 2.151788 2.100872 3.128988 8.564551 16.168055 33 H 2.153095 3.226284 2.128820 7.334007 14.511122 34 H 5.897472 4.200839 4.476120 4.095733 11.190767 35 H 7.401845 6.848980 6.548153 5.492705 10.938545 36 H 6.015828 4.868333 4.027368 2.570672 9.722533 37 H 10.054395 8.028763 8.069387 3.351701 7.732261 38 H 11.851404 9.951266 9.797033 4.099498 5.634627 39 H 13.955149 12.179237 11.887879 5.847124 3.488654 40 H 12.498372 11.270009 10.563661 4.858490 3.489132 41 H 10.072591 8.790476 8.116082 2.463603 5.650709 42 H 3.932006 3.305298 2.070184 4.945767 12.132664 43 H 4.146390 2.796536 2.086435 5.127398 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622938 1.516485 0.000000 15 C 4.630110 4.123112 2.682686 1.560916 0.000000 16 C 5.026373 5.057856 3.890887 2.586394 1.481513 17 C 5.718685 5.738925 4.980606 3.820033 2.454177 18 C 6.263325 5.854236 5.294641 4.365500 2.817863 19 C 5.706702 4.907835 4.480993 3.867424 2.423210 20 C 4.783563 3.852574 3.153215 2.665954 1.471819 21 C 5.471938 4.789802 2.596758 1.469774 1.577297 22 C 6.610770 6.175807 3.881188 2.616044 2.671870 23 C 8.507165 8.406348 6.082105 4.783923 4.869876 24 C 8.797499 8.378413 6.036755 4.829446 4.723215 25 C 10.196534 9.648351 7.316220 6.184791 5.964128 26 C 11.282958 10.874056 8.501275 7.331741 7.179612 27 C 12.574824 12.065577 9.705638 8.582986 8.358267 28 C 12.881604 12.164925 9.877407 8.846295 8.505721 29 C 11.952923 11.092608 8.887638 7.932426 7.518640 30 C 10.587768 9.787936 7.557972 6.561077 6.185840 31 C 14.280586 13.503621 11.239736 10.244321 9.867757 32 H 1.080353 3.137429 4.463951 4.873964 5.392500 33 H 3.152730 1.080371 2.872463 4.071850 4.445288 34 H 5.138940 5.500017 4.171090 2.766598 2.224218 35 H 7.325775 6.901756 6.326231 5.358698 3.800648 36 H 5.939819 4.879374 2.758618 2.181507 2.210484 37 H 9.279989 9.329174 7.023201 5.722596 5.843352 38 H 11.212623 10.992106 8.604683 7.386554 7.348214 39 H 13.428726 13.007939 10.624396 9.478411 9.295545 40 H 12.381695 11.370604 9.270337 8.414709 7.923681 41 H 9.910421 8.972910 6.840031 5.934812 5.484629 42 H 4.145069 2.665483 1.087028 2.177605 2.912048 43 H 3.901836 3.166304 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635675 3.734948 4.063660 3.638044 2.650377 22 C 3.088529 4.138902 4.660735 4.591240 3.875163 23 C 4.716125 5.576566 6.321865 6.624562 6.135219 24 C 4.820703 5.567648 6.005733 6.185726 5.770126 25 C 6.076173 6.647979 6.898082 7.102378 6.836052 26 C 7.139500 7.692717 8.056709 8.377133 8.136031 27 C 8.347863 8.798081 9.028833 9.348891 9.199377 28 C 8.633253 8.990236 8.995383 9.219045 9.149621 29 C 7.788623 8.125547 7.983934 8.087022 8.024956 30 C 6.478572 6.915838 6.870191 6.947176 6.785885 31 C 9.999266 10.284385 10.206214 10.434044 10.433130 32 H 5.544825 6.156217 6.826768 6.427189 5.617202 33 H 5.554154 6.156239 6.029369 4.912747 3.902694 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477787 4.390941 4.382288 3.706259 2.727276 37 H 5.538502 6.342310 7.177165 7.585986 7.140535 38 H 7.183624 7.806213 8.354031 8.743941 8.444043 39 H 9.205465 9.653159 9.956002 10.337631 10.192122 40 H 8.291077 8.544087 8.222470 8.238510 8.248255 41 H 5.939713 6.358092 6.163308 6.098026 5.930597 42 H 4.315985 5.255442 5.274548 4.259639 2.958276 43 H 4.670259 5.864391 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865866 3.587787 2.539878 1.475229 0.000000 26 C 6.100929 4.723402 3.020291 2.507318 1.401423 27 C 7.285691 5.975246 4.404355 3.778546 2.422140 28 C 7.450706 6.306153 5.207733 4.267539 2.792421 29 C 6.488241 5.517866 4.955811 3.765197 2.422335 30 C 5.126335 4.131479 3.774844 2.485975 1.400777 31 C 8.831505 7.726764 6.621542 5.705484 4.230377 32 H 6.297337 7.325363 9.051902 9.463122 10.891664 33 H 5.004944 6.456876 8.791502 8.601574 9.775765 34 H 2.958419 3.054217 4.257357 4.664305 6.007854 35 H 4.882084 5.286702 6.702700 6.299677 7.006728 36 H 1.085501 2.132713 4.487613 3.914828 4.949147 37 H 4.931508 3.482867 1.080120 2.213080 2.945969 38 H 6.298345 4.843672 2.718532 2.735323 2.162844 39 H 8.231125 6.870142 5.065360 4.654250 3.406313 40 H 6.949307 6.155234 5.899449 4.635148 3.406690 41 H 4.468810 3.733000 4.043216 2.677204 2.147321 42 H 2.751395 4.143586 6.476993 6.201787 7.348583 43 H 3.087649 4.117419 6.093170 6.141829 7.421098 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722565 32 H 11.915059 13.234414 13.614926 12.740929 11.365929 33 H 11.059591 12.181616 12.161578 11.015657 9.766409 34 H 6.925135 8.204929 8.662629 7.960950 6.634107 35 H 8.108584 8.964600 8.854916 7.867213 6.880909 36 H 6.273156 7.337264 7.316506 6.226944 4.935247 37 H 2.908843 4.244468 5.283956 5.315365 4.317357 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874801 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874153 3.393442 2.147254 1.083371 42 H 8.615782 9.730608 9.748905 8.657732 7.388380 43 H 8.523982 9.739841 9.983892 9.069990 7.752946 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451860 4.168926 0.000000 34 H 10.058733 5.528109 6.131058 0.000000 35 H 9.979442 7.856277 7.020234 4.186050 0.000000 36 H 8.635677 6.862989 4.858766 3.969437 5.130714 37 H 6.626215 9.746397 9.768489 4.951870 7.500200 38 H 4.586266 11.770366 11.275410 6.808344 8.465999 39 H 2.674211 14.048079 13.162885 8.981874 9.871837 40 H 2.674195 13.215022 11.195900 8.583507 8.043986 41 H 4.599857 10.737640 8.880287 6.245811 6.217604 42 H 11.057525 5.194269 2.568164 4.799991 6.248262 43 H 11.346374 4.809671 3.514612 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626573 2.240951 0.000000 39 H 8.338445 4.694440 2.459311 0.000000 40 H 6.546065 6.338447 4.959184 4.301992 0.000000 41 H 4.126885 4.792768 4.296607 4.958211 2.482294 42 H 2.485799 7.482420 8.850250 10.701442 8.920564 43 H 3.242062 6.968841 8.560695 10.613318 9.504322 41 42 43 41 H 0.000000 42 H 6.565344 0.000000 43 H 7.117716 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056526783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000182 0.000110 -0.000076 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2109 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2339 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000000073 -0.000001052 2 9 0.000000139 0.000001424 -0.000000094 3 9 0.000000277 0.000001284 0.000001028 4 8 0.000000089 0.000000991 -0.000000573 5 1 0.000000142 0.000001191 -0.000001161 6 7 0.000000274 0.000002424 0.000000305 7 7 0.000000263 0.000001931 -0.000000552 8 7 0.000000270 0.000001628 0.000000089 9 7 -0.000000108 -0.000000796 -0.000000105 10 7 -0.000000503 -0.000003763 0.000000510 11 6 0.000000336 0.000002430 -0.000000554 12 6 0.000000420 0.000002011 0.000000408 13 6 0.000000053 0.000000951 0.000000043 14 6 0.000000159 0.000000897 -0.000000214 15 6 0.000000005 0.000000848 0.000000067 16 6 0.000000289 0.000000979 -0.000000070 17 6 0.000000293 0.000001467 0.000000223 18 6 0.000000198 0.000000983 0.000000833 19 6 0.000000292 0.000001323 0.000001126 20 6 0.000000226 0.000001002 0.000000818 21 6 0.000000007 0.000000178 0.000000136 22 6 0.000000019 -0.000000180 -0.000000303 23 6 -0.000000213 -0.000000835 -0.000000948 24 6 -0.000000198 -0.000001000 -0.000000407 25 6 -0.000000268 -0.000001646 -0.000000172 26 6 -0.000000367 -0.000001945 -0.000000564 27 6 -0.000000360 -0.000002564 -0.000000491 28 6 -0.000000414 -0.000002730 0.000000210 29 6 -0.000000333 -0.000002372 0.000000595 30 6 -0.000000229 -0.000001753 0.000000415 31 6 -0.000000504 -0.000003075 0.000000658 32 1 0.000000411 0.000002798 -0.000000739 33 1 0.000000338 0.000001898 0.000000767 34 1 0.000000097 0.000001026 -0.000000575 35 1 0.000000250 0.000001139 0.000001062 36 1 0.000000009 0.000000061 0.000000423 37 1 -0.000000274 -0.000001056 -0.000001349 38 1 -0.000000365 -0.000001960 -0.000001081 39 1 -0.000000499 -0.000002873 -0.000000652 40 1 -0.000000296 -0.000002369 0.000001107 41 1 -0.000000176 -0.000001445 0.000000691 42 1 0.000000141 0.000000825 0.000000441 43 1 0.000000148 0.000000747 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003763 RMS 0.000001081 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 0.000000039 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 116 117 118 120 122 123 128 129 130 153 169 178 179 181 185 187 190 191 DE= -1.66D-10 DEPred=-1.54D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00006 0.00064 0.00177 0.00242 0.00314 Eigenvalues --- 0.01049 0.01096 0.01292 0.01543 0.01701 Eigenvalues --- 0.01727 0.01767 0.01838 0.01932 0.02023 Eigenvalues --- 0.02087 0.02110 0.02155 0.02170 0.02188 Eigenvalues --- 0.02197 0.02205 0.02223 0.02257 0.02322 Eigenvalues --- 0.02490 0.02549 0.02682 0.02845 0.02882 Eigenvalues --- 0.03040 0.03388 0.03633 0.04799 0.05330 Eigenvalues --- 0.05829 0.05916 0.06462 0.06789 0.06879 Eigenvalues --- 0.07328 0.07610 0.08980 0.10286 0.11789 Eigenvalues --- 0.12938 0.13517 0.14581 0.14928 0.15103 Eigenvalues --- 0.15298 0.15724 0.15915 0.15999 0.16099 Eigenvalues --- 0.16185 0.17060 0.17293 0.18523 0.20411 Eigenvalues --- 0.20809 0.21895 0.22246 0.22507 0.23050 Eigenvalues --- 0.23713 0.23933 0.24324 0.24854 0.25112 Eigenvalues --- 0.25185 0.25879 0.26689 0.27668 0.28002 Eigenvalues --- 0.29611 0.30098 0.30854 0.32000 0.32432 Eigenvalues --- 0.32744 0.33241 0.34176 0.34371 0.34704 Eigenvalues --- 0.34919 0.35046 0.35251 0.35302 0.35425 Eigenvalues --- 0.35549 0.35564 0.35776 0.35930 0.36031 Eigenvalues --- 0.36267 0.36309 0.37382 0.38366 0.41198 Eigenvalues --- 0.42494 0.42617 0.44474 0.45738 0.45959 Eigenvalues --- 0.46248 0.47949 0.48107 0.48999 0.49067 Eigenvalues --- 0.49991 0.51783 0.51936 0.52499 0.52941 Eigenvalues --- 0.54682 0.56001 0.56308 0.60004 0.62288 Eigenvalues --- 0.64130 0.68239 1.29172 Eigenvalue 1 is 6.36D-05 Eigenvector: D88 D87 D86 D85 D83 1 0.50536 0.50420 0.48069 0.47953 0.06443 D90 D4 D92 D84 D25 1 0.05181 -0.05097 0.05066 0.04076 0.03957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.32449287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89396 0.10604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00001 0.00001 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.915316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647150 5.300877 7.296948 2 9 0 -1.111869 7.920661 3.842955 3 9 0 3.888438 9.620356 3.883636 4 8 0 3.115417 5.624542 4.903804 5 1 0 3.257315 5.387643 3.965661 6 7 0 5.255946 7.457512 0.950088 7 7 0 4.349334 6.053487 2.457861 8 7 0 4.951155 7.088773 3.081978 9 7 0 2.054282 7.542692 8.479323 10 7 0 -0.391056 9.413540 15.446474 11 6 0 4.555363 6.320558 1.180819 12 6 0 5.483208 7.915055 2.169653 13 6 0 4.939572 7.173829 4.534384 14 6 0 3.539890 6.927078 5.063282 15 6 0 2.419465 8.005334 4.927433 16 6 0 1.063627 7.509016 4.595401 17 6 0 0.117080 8.359659 4.155134 18 6 0 0.345398 9.791009 4.256675 19 6 0 1.632980 10.179786 4.202763 20 6 0 2.658600 9.344394 4.365309 21 6 0 3.075575 7.577866 6.296618 22 6 0 2.296365 6.917808 7.364853 23 6 0 1.009313 5.522497 8.872378 24 6 0 1.323857 6.764993 9.351223 25 6 0 0.953319 7.318358 10.667577 26 6 0 0.295437 6.536219 11.626451 27 6 0 -0.053542 7.070209 12.856507 28 6 0 0.257710 8.404775 13.144157 29 6 0 0.917930 9.195824 12.197797 30 6 0 1.261241 8.651107 10.969471 31 6 0 -0.101683 8.963513 14.419450 32 1 0 4.187239 5.673332 0.398038 33 1 0 6.010992 8.818882 2.437499 34 1 0 0.834646 6.458202 4.722808 35 1 0 -0.486137 10.426888 4.555387 36 1 0 3.702729 8.371967 6.689548 37 1 0 0.445465 4.733702 9.348338 38 1 0 0.055768 5.499283 11.418085 39 1 0 -0.562179 6.461463 13.595370 40 1 0 1.156685 10.228218 12.427376 41 1 0 1.772029 9.254330 10.228585 42 1 0 5.326020 8.148812 4.820210 43 1 0 5.584925 6.391951 4.943694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138630 0.000000 3 F 5.944070 5.281447 0.000000 4 O 2.826253 4.926207 4.195811 0.000000 5 H 3.701032 5.051832 4.280292 0.977941 0.000000 6 N 7.612957 7.009441 3.892772 4.855257 4.168041 7 N 5.593298 5.935450 3.868825 2.772937 1.977198 8 N 5.646148 6.166959 2.860233 2.972029 2.558091 9 N 2.567002 5.627013 5.366671 4.194000 5.144382 10 N 9.353237 11.721344 12.331101 11.738813 12.701477 11 C 6.848685 6.462571 4.317253 4.051975 3.211013 12 C 6.916532 6.804044 2.896391 4.281175 3.816812 13 C 4.688257 6.136430 2.741140 2.421632 2.518709 14 C 3.349069 4.910730 2.960877 1.379207 1.911670 15 C 3.677657 3.695075 2.419853 2.480540 2.911925 16 C 3.537617 2.338463 3.597766 2.802891 3.115937 17 C 4.644164 1.341824 3.985750 4.126911 4.327800 18 C 5.576657 2.406864 3.566709 5.044921 5.287115 19 C 5.777364 3.573137 2.345612 4.841418 5.065503 20 C 5.095839 4.064026 1.349320 3.786286 4.021699 21 C 2.868055 4.865456 3.264198 2.399373 3.203664 22 C 1.743719 5.002553 4.685866 2.898300 3.849589 23 C 1.714040 5.962022 7.068901 4.493959 5.398850 24 C 2.543266 6.132645 6.680170 4.928473 5.885544 25 C 3.989081 7.155643 7.741833 6.384728 7.345185 26 C 4.700829 8.029943 9.075942 7.346932 8.293350 27 C 6.077137 9.115231 10.126938 8.682036 9.635349 28 C 6.764213 9.413950 10.020832 9.154212 10.116596 29 C 6.302436 8.691922 8.839084 8.413402 9.367125 30 C 4.986020 7.546683 7.619098 7.027828 7.980468 31 C 8.197765 10.675686 11.285207 10.585177 11.547789 32 H 7.361096 6.708091 5.274246 4.631751 3.697879 33 H 7.418472 7.315549 2.690522 4.966973 4.657404 34 H 2.936965 2.588793 4.475385 2.435091 2.754759 35 H 6.192177 2.679604 4.498738 6.012912 6.305173 36 H 3.745121 5.611339 3.076703 3.328987 4.064990 37 H 2.444163 6.549140 8.099161 5.260810 6.107975 38 H 4.422176 8.037975 9.404282 7.198125 8.111782 39 H 6.774822 9.876285 11.140214 9.474622 10.415034 40 H 7.130256 9.174064 8.990410 9.035187 9.972183 41 H 4.923402 7.132448 6.698622 6.582806 7.508766 42 H 5.270584 6.515635 2.260366 3.356440 3.554412 43 H 4.715328 6.956697 3.797946 2.586305 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184908 1.350380 0.000000 9 N 8.182133 6.613849 6.142414 0.000000 10 N 15.679920 14.229030 13.668376 7.617148 0.000000 11 C 1.355256 1.320838 2.088352 7.811349 15.412414 12 C 1.322246 2.198674 1.340954 7.190836 14.595423 13 C 3.609397 2.432178 1.454940 4.901377 12.349316 14 C 4.488271 2.864712 2.437904 3.775626 11.377412 15 C 4.915792 3.692273 3.264237 3.600461 10.978720 16 C 5.555763 4.181329 4.192843 4.008414 11.112564 17 C 6.123246 5.109906 5.112250 4.808201 11.351793 18 C 6.363349 5.765093 5.467631 5.079958 11.220358 19 C 5.578222 5.239237 4.671275 5.041897 11.450104 20 C 4.687245 4.162572 3.462741 4.531715 11.493363 21 C 5.775282 4.322296 3.753787 2.410079 9.955255 22 C 7.085169 5.388905 5.041841 1.300433 8.874880 23 C 9.194611 7.251463 7.177749 2.308168 7.766594 24 C 9.301611 7.561626 7.250210 1.377877 6.863513 25 C 10.628338 8.973976 8.577687 2.459858 5.388412 26 C 11.808478 10.036440 9.746232 3.743118 4.831441 27 C 13.042373 11.338028 10.981291 4.881179 3.508994 28 C 13.212683 11.681903 11.180685 5.072626 2.595990 29 C 12.179945 10.794219 10.188460 4.225067 3.509237 30 C 10.852206 9.419737 8.846971 2.838721 4.832695 31 C 14.573811 13.090432 12.553250 6.477039 1.158032 32 H 2.151788 2.100873 3.128990 8.564530 16.168035 33 H 2.153094 3.226287 2.128822 7.334020 14.511142 34 H 5.897452 4.200811 4.476113 4.095734 11.190772 35 H 7.401817 6.848943 6.548136 5.492685 10.938541 36 H 6.015822 4.868328 4.027370 2.570675 9.722536 37 H 10.054376 8.028742 8.069378 3.351701 7.732264 38 H 11.851392 9.951255 9.797039 4.099500 5.634622 39 H 13.955138 12.179224 11.887884 5.847124 3.488642 40 H 12.498356 11.269987 10.563644 4.858483 3.489148 41 H 10.072574 8.790452 8.116062 2.463593 5.650721 42 H 3.932003 3.305297 2.070182 4.945782 12.132682 43 H 4.146389 2.796535 2.086435 5.127408 12.455951 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058642 3.622936 1.516485 0.000000 15 C 4.630081 4.123108 2.682690 1.560911 0.000000 16 C 5.026333 5.057847 3.890890 2.586396 1.481511 17 C 5.718640 5.738914 4.980607 3.820033 2.454174 18 C 6.263284 5.854225 5.294638 4.365489 2.817855 19 C 5.706673 4.907831 4.480993 3.867416 2.423210 20 C 4.783542 3.852574 3.153216 2.665944 1.471819 21 C 5.471928 4.789804 2.596767 1.469772 1.577300 22 C 6.610754 6.175805 3.881191 2.616041 2.671869 23 C 8.507142 8.406342 6.082107 4.783920 4.869867 24 C 8.797480 8.378411 6.036760 4.829442 4.723211 25 C 10.196515 9.648349 7.316226 6.184786 5.964124 26 C 11.282939 10.874059 8.501290 7.331741 7.179598 27 C 12.574804 12.065579 9.705651 8.582983 8.358256 28 C 12.881585 12.164924 9.877411 8.846289 8.505721 29 C 11.952903 11.092601 8.887630 7.932414 7.518648 30 C 10.587748 9.787929 7.557963 6.561066 6.185849 31 C 14.280569 13.503621 11.239740 10.244316 9.867760 32 H 1.080353 3.137432 4.463951 4.873956 5.392465 33 H 3.152732 1.080370 2.872467 4.071855 4.445301 34 H 5.138908 5.500014 4.171096 2.766607 2.224217 35 H 7.325734 6.901747 6.326227 5.358686 3.800640 36 H 5.939811 4.879377 2.758631 2.181504 2.210483 37 H 9.279965 9.329168 7.023202 5.722593 5.843343 38 H 11.212604 10.992113 8.604707 7.386558 7.348192 39 H 13.428707 13.007945 10.624415 9.478412 9.295530 40 H 12.381675 11.370594 9.270321 8.414694 7.923697 41 H 9.910401 8.972897 6.840010 5.934795 5.484649 42 H 4.145068 2.665483 1.087028 2.177608 2.912069 43 H 3.901837 3.166306 1.093320 2.117269 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416212 1.452998 0.000000 19 C 2.758866 2.369195 1.346077 0.000000 20 C 2.442436 2.733715 2.358425 1.332740 0.000000 21 C 2.635681 3.734949 4.063648 3.638035 2.650367 22 C 3.088533 4.138902 4.660722 4.591230 3.875152 23 C 4.716116 5.576555 6.321843 6.624546 6.135204 24 C 4.820698 5.567639 6.005711 6.185709 5.770111 25 C 6.076170 6.647970 6.898060 7.102361 6.836036 26 C 7.139475 7.692679 8.056658 8.377096 8.136004 27 C 8.347844 8.798050 9.028788 9.348856 9.199352 28 C 8.633256 8.990236 8.995369 9.219032 9.149608 29 C 7.788644 8.125574 7.983950 8.087029 8.024953 30 C 6.478594 6.915868 6.870209 6.947185 6.785883 31 C 9.999272 10.284390 10.206206 10.434034 10.433120 32 H 5.544776 6.156161 6.826718 6.427154 5.617177 33 H 5.554162 6.156245 6.029377 4.912760 3.902710 34 H 1.082994 2.110141 3.400625 3.841611 3.432888 35 H 3.304141 2.190322 1.088587 2.162420 3.331260 36 H 3.477786 4.390932 4.382262 3.706234 2.727253 37 H 5.538493 6.342300 7.177144 7.585972 7.140520 38 H 7.183580 7.806149 8.353957 8.743888 8.444008 39 H 9.205436 9.653113 9.955943 10.337587 10.192092 40 H 8.291113 8.544137 8.222512 8.238535 8.248262 41 H 5.939757 6.358152 6.163360 6.098060 5.930609 42 H 4.316002 5.255458 5.274560 4.259653 2.958291 43 H 4.670255 5.864387 6.283171 5.523997 4.197003 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613847 2.216932 1.368221 0.000000 25 C 4.865861 3.587784 2.539880 1.475228 0.000000 26 C 6.100927 4.723403 3.020292 2.507319 1.401423 27 C 7.285687 5.975245 4.404357 3.778545 2.422140 28 C 7.450700 6.306151 5.207737 4.267541 2.792422 29 C 6.488231 5.517861 4.955814 3.765196 2.422335 30 C 5.126325 4.131474 3.774847 2.485975 1.400778 31 C 8.831500 7.726764 6.621549 5.705487 4.230380 32 H 6.297324 7.325342 9.051874 9.463097 10.891638 33 H 5.004957 6.456885 8.791509 8.601585 9.775777 34 H 2.958427 3.054221 4.257345 4.664298 6.007847 35 H 4.882070 5.286687 6.702674 6.299650 7.006701 36 H 1.085501 2.132716 4.487619 3.914832 4.949148 37 H 4.931505 3.482866 1.080120 2.213081 2.945972 38 H 6.298347 4.843674 2.718531 2.735323 2.162843 39 H 8.231124 6.870143 5.065362 4.654251 3.406314 40 H 6.949295 6.155228 5.899453 4.635148 3.406691 41 H 4.468795 3.732991 4.043218 2.677203 2.147321 42 H 2.751411 4.143597 6.477003 6.201801 7.348597 43 H 3.087658 4.117422 6.093171 6.141837 7.421108 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407562 1.400245 0.000000 29 C 2.790597 2.428147 1.399016 0.000000 30 C 2.416020 2.790842 2.407699 1.386854 0.000000 31 C 3.721600 2.455546 1.437959 2.455468 3.722569 32 H 11.915030 13.234385 13.614901 12.740904 11.365905 33 H 11.059609 12.181632 12.161590 11.015661 9.766413 34 H 6.925108 8.204907 8.662628 7.960966 6.634125 35 H 8.108520 8.964543 8.854898 7.867233 6.880930 36 H 6.273166 7.337270 7.316502 6.226930 4.935233 37 H 2.908844 4.244470 5.283963 5.315372 4.317363 38 H 1.084478 2.132795 3.385555 3.875008 3.404176 39 H 2.148892 1.084067 2.156913 3.408910 3.874887 40 H 3.874802 3.409080 2.155662 1.084227 2.150279 41 H 3.394477 3.874154 3.393444 2.147255 1.083371 42 H 8.615807 9.730630 9.748917 8.657730 7.388379 43 H 8.524009 9.739864 9.983900 9.069981 7.752936 31 32 33 34 35 31 C 0.000000 32 H 15.027313 0.000000 33 H 13.451873 4.168928 0.000000 34 H 10.058736 5.528068 6.131069 0.000000 35 H 9.979430 7.856226 7.020244 4.186044 0.000000 36 H 8.635674 6.862979 4.858779 3.969441 5.130686 37 H 6.626224 9.746366 9.768494 4.951857 7.500175 38 H 4.586269 11.770336 11.275432 6.808298 8.465907 39 H 2.674213 14.048050 13.162906 8.981842 9.871761 40 H 2.674197 13.215000 11.195900 8.583537 8.044038 41 H 4.599861 10.737618 8.880284 6.245847 6.217667 42 H 11.057537 5.194269 2.568169 4.800010 6.248275 43 H 11.346382 4.809671 3.514618 4.755874 7.299952 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626591 2.240945 0.000000 39 H 8.338456 4.694442 2.459312 0.000000 40 H 6.546043 6.338456 4.959185 4.301994 0.000000 41 H 4.126857 4.792774 4.296608 4.958213 2.482295 42 H 2.485819 7.482429 8.850284 10.701471 8.920553 43 H 3.242087 6.968840 8.560735 10.613351 9.504302 41 42 43 41 H 0.000000 42 H 6.565329 0.000000 43 H 7.117686 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277849 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4078322739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000063 -0.000036 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2290 1571. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2725 80. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000839 -0.000000488 -0.000000672 2 9 -0.000001002 0.000001082 -0.000000132 3 9 -0.000000691 0.000001601 0.000000328 4 8 0.000000423 0.000002457 -0.000003261 5 1 0.000000332 0.000001431 0.000000642 6 7 0.000000923 0.000003170 -0.000002412 7 7 0.000000269 0.000002512 -0.000000194 8 7 0.000000276 0.000000973 -0.000000257 9 7 -0.000000460 -0.000000754 0.000000074 10 7 -0.000000239 -0.000002850 0.000001052 11 6 0.000000733 0.000002605 0.000000507 12 6 -0.000000617 0.000000803 0.000000842 13 6 -0.000000317 0.000001295 0.000000608 14 6 -0.000000337 -0.000003841 0.000000291 15 6 0.000001285 0.000002663 0.000000838 16 6 -0.000000075 0.000001116 -0.000000149 17 6 0.000001670 0.000000658 0.000000398 18 6 -0.000000383 0.000001755 0.000000150 19 6 0.000000195 0.000002545 0.000000667 20 6 0.000001036 -0.000000392 0.000001743 21 6 0.000000784 0.000001523 -0.000000809 22 6 0.000000289 -0.000000529 -0.000000232 23 6 0.000000141 -0.000000441 -0.000000762 24 6 -0.000000160 -0.000001211 -0.000000121 25 6 0.000000050 -0.000001281 0.000000157 26 6 -0.000000069 -0.000001865 -0.000000941 27 6 -0.000000096 -0.000001377 0.000000994 28 6 -0.000000010 -0.000002320 -0.000000335 29 6 -0.000000965 -0.000002249 0.000001856 30 6 -0.000000615 -0.000002400 0.000000100 31 6 -0.000000872 -0.000005231 -0.000001085 32 1 0.000000408 0.000003015 -0.000000685 33 1 0.000000309 0.000001960 0.000001060 34 1 0.000000195 0.000001100 -0.000000927 35 1 0.000000197 0.000001144 0.000001184 36 1 -0.000000177 -0.000000030 0.000000917 37 1 -0.000000213 -0.000001048 -0.000001475 38 1 -0.000000631 -0.000001937 -0.000001076 39 1 -0.000000463 -0.000002756 -0.000001007 40 1 -0.000000298 -0.000002718 0.000000978 41 1 -0.000000300 -0.000001480 0.000000829 42 1 0.000000070 0.000000701 0.000000712 43 1 0.000000243 0.000001090 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005231 RMS 0.000001343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001729 RMS 0.000000457 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 2.02D-10 DEPred=-7.92D-12 R=-2.56D+01 Trust test=-2.56D+01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00045 0.00178 0.00264 0.00282 0.00696 Eigenvalues --- 0.00978 0.01080 0.01413 0.01674 0.01732 Eigenvalues --- 0.01742 0.01824 0.01875 0.01972 0.02009 Eigenvalues --- 0.02082 0.02111 0.02144 0.02168 0.02190 Eigenvalues --- 0.02201 0.02216 0.02230 0.02292 0.02335 Eigenvalues --- 0.02389 0.02529 0.02654 0.02717 0.03054 Eigenvalues --- 0.03231 0.03370 0.03703 0.04941 0.05370 Eigenvalues --- 0.05580 0.05930 0.06428 0.06680 0.06909 Eigenvalues --- 0.07316 0.07955 0.08965 0.10083 0.11474 Eigenvalues --- 0.12883 0.12969 0.14531 0.14811 0.15111 Eigenvalues --- 0.15146 0.15681 0.15905 0.15999 0.16085 Eigenvalues --- 0.16283 0.16755 0.17584 0.18588 0.20186 Eigenvalues --- 0.21525 0.22137 0.22268 0.22361 0.23037 Eigenvalues --- 0.23295 0.23882 0.24365 0.24561 0.24931 Eigenvalues --- 0.25427 0.25824 0.26712 0.27526 0.28480 Eigenvalues --- 0.28912 0.30038 0.30274 0.31496 0.32057 Eigenvalues --- 0.32684 0.32868 0.34108 0.34262 0.34739 Eigenvalues --- 0.34944 0.35008 0.35235 0.35418 0.35452 Eigenvalues --- 0.35519 0.35622 0.35735 0.35926 0.36011 Eigenvalues --- 0.36265 0.36757 0.36977 0.38931 0.41035 Eigenvalues --- 0.42196 0.42562 0.44839 0.45178 0.45892 Eigenvalues --- 0.45977 0.47948 0.48126 0.48440 0.49295 Eigenvalues --- 0.49740 0.51550 0.51883 0.52373 0.52800 Eigenvalues --- 0.54731 0.56027 0.56336 0.60114 0.61531 Eigenvalues --- 0.64219 0.67195 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.96298699D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.47261673D-04 Quartic linear search produced a step of -0.96652. Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00001 -0.00000 -0.00001 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94969 0.00000 0.00001 0.00000 0.00001 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98067 0.00000 -0.00001 0.00000 -0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 0.00000 -0.00000 0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92409 0.00000 0.00000 -0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96315 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00001 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00001 -0.00000 0.00001 1.97949 A22 2.00579 0.00000 0.00000 -0.00000 0.00000 2.00580 A23 2.00201 0.00000 0.00001 0.00000 0.00001 2.00202 A24 2.11737 -0.00000 -0.00001 0.00000 -0.00001 2.11736 A25 2.10853 -0.00000 -0.00001 0.00000 -0.00001 2.10852 A26 2.03197 -0.00000 -0.00001 -0.00000 -0.00001 2.03196 A27 2.14729 0.00000 0.00001 0.00000 0.00001 2.14730 A28 1.94753 -0.00000 -0.00001 0.00000 -0.00001 1.94753 A29 2.07652 0.00000 -0.00001 -0.00000 -0.00001 2.07651 A30 2.10658 0.00000 0.00002 -0.00000 0.00002 2.10659 A31 2.10010 0.00000 0.00000 -0.00000 0.00000 2.10010 A32 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01754 -0.00000 -0.00001 0.00000 -0.00001 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 -0.00000 0.00000 2.18090 A40 2.15339 -0.00000 0.00001 -0.00000 0.00000 2.15339 A41 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 A42 2.12902 -0.00000 -0.00001 -0.00000 -0.00001 2.12901 A43 2.08499 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3.13656 D94 -0.00392 -0.00000 -0.00001 -0.00000 -0.00001 -0.00393 D95 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D96 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D97 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D100 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D101 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D104 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D105 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.967434D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647117 5.300878 7.296943 2 9 0 -1.111874 7.920703 3.842964 3 9 0 3.888439 9.620347 3.883600 4 8 0 3.115385 5.624542 4.903774 5 1 0 3.257314 5.387642 3.965637 6 7 0 5.255971 7.457502 0.950090 7 7 0 4.349350 6.053471 2.457856 8 7 0 4.951158 7.088758 3.081980 9 7 0 2.054280 7.542684 8.479324 10 7 0 -0.391049 9.413552 15.446470 11 6 0 4.555392 6.320544 1.180815 12 6 0 5.483215 7.915044 2.169661 13 6 0 4.939560 7.173815 4.534387 14 6 0 3.539875 6.927065 5.063275 15 6 0 2.419466 8.005346 4.927437 16 6 0 1.063622 7.509042 4.595404 17 6 0 0.117081 8.359692 4.155139 18 6 0 0.345410 9.791042 4.256673 19 6 0 1.632996 10.179803 4.202763 20 6 0 2.658610 9.344402 4.365306 21 6 0 3.075570 7.577855 6.296614 22 6 0 2.296351 6.917802 7.364850 23 6 0 1.009296 5.522498 8.872380 24 6 0 1.323855 6.764990 9.351226 25 6 0 0.953322 7.318353 10.667583 26 6 0 0.295497 6.536196 11.626480 27 6 0 -0.053483 7.070186 12.856537 28 6 0 0.257710 8.404769 13.144161 29 6 0 0.917874 9.195838 12.197779 30 6 0 1.261187 8.651120 10.969453 31 6 0 -0.101685 8.963507 14.419452 32 1 0 4.187279 5.673317 0.398030 33 1 0 6.010988 8.818874 2.437516 34 1 0 0.834633 6.458229 4.722803 35 1 0 -0.486119 10.426931 4.555382 36 1 0 3.702740 8.371938 6.689555 37 1 0 0.445438 4.733709 9.348338 38 1 0 0.055872 5.499246 11.418134 39 1 0 -0.562078 6.461426 13.595416 40 1 0 1.156585 10.228246 12.427340 41 1 0 1.771931 9.254358 10.228550 42 1 0 5.326003 8.148798 4.820217 43 1 0 5.584915 6.391941 4.943702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138627 0.000000 3 F 5.944094 5.281436 0.000000 4 O 2.826274 4.926195 4.195811 0.000000 5 H 3.701063 5.051857 4.280286 0.977940 0.000000 6 N 7.612976 7.009474 3.892753 4.855252 4.168030 7 N 5.593320 5.935491 3.868824 2.772935 1.977189 8 N 5.646160 6.166976 2.860229 2.972024 2.558076 9 N 2.567002 5.627012 5.366702 4.194016 5.144402 10 N 9.353235 11.721328 12.331129 11.738829 12.701498 11 C 6.848708 6.462619 4.317242 4.051970 3.211003 12 C 6.916540 6.804055 2.896370 4.281167 3.816795 13 C 4.688261 6.136429 2.741150 2.421634 2.518698 14 C 3.349073 4.910728 2.960895 1.379202 1.911668 15 C 3.677667 3.695079 2.419856 2.480543 2.911945 16 C 3.537622 2.338464 3.597758 2.802886 3.115965 17 C 4.644167 1.341826 3.985739 4.126903 4.327824 18 C 5.576671 2.406865 3.566704 5.044921 5.287138 19 C 5.777375 3.573136 2.345608 4.841415 5.065516 20 C 5.095851 4.064026 1.349320 3.786285 4.021708 21 C 2.868058 4.865453 3.264225 2.399379 3.203673 22 C 1.743720 5.002548 4.685893 2.898316 3.849609 23 C 1.714040 5.962028 7.068929 4.493980 5.398880 24 C 2.543266 6.132650 6.680202 4.928492 5.885570 25 C 3.989081 7.155647 7.741867 6.384748 7.345210 26 C 4.700827 8.029986 9.075979 7.346949 8.293374 27 C 6.077135 9.115266 10.126977 8.682053 9.635374 28 C 6.764211 9.413944 10.020868 9.154231 10.116620 29 C 6.302436 8.691881 8.839119 8.413425 9.367151 30 C 4.986020 7.546640 7.619131 7.027851 7.980493 31 C 8.197761 10.675674 11.285242 10.585195 11.547811 32 H 7.361123 6.708154 5.274235 4.631745 3.697873 33 H 7.418471 7.315543 2.690490 4.966962 4.657385 34 H 2.936969 2.588791 4.475376 2.435080 2.754786 35 H 6.192194 2.679606 4.498736 6.012915 6.305198 36 H 3.745119 5.611345 3.076750 3.328991 4.064992 37 H 2.444163 6.549145 8.099188 5.260831 6.108007 38 H 4.422174 8.038052 9.404320 7.198138 8.111806 39 H 6.774819 9.876340 11.140254 9.474637 10.415057 40 H 7.130255 9.173994 8.990442 9.035210 9.972208 41 H 4.923404 7.132369 6.698652 6.582832 7.508791 42 H 5.270581 6.515621 2.260376 3.356440 3.554401 43 H 4.715338 6.956703 3.797954 2.586325 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613863 6.142416 0.000000 10 N 15.679923 14.229042 13.668375 7.617146 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412426 12 C 1.322247 2.198672 1.340954 7.190834 14.595416 13 C 3.609401 2.432180 1.454941 4.901371 12.349307 14 C 4.488277 2.864721 2.437908 3.775629 11.377413 15 C 4.915809 3.692303 3.264247 3.600461 10.978711 16 C 5.555787 4.181365 4.192855 4.008412 11.112554 17 C 6.123273 5.109944 5.112264 4.808203 11.351783 18 C 6.363373 5.765130 5.467647 5.079974 11.220357 19 C 5.578239 5.239265 4.671286 5.041909 11.450102 20 C 4.687256 4.162595 3.462749 4.531726 11.493363 21 C 5.775288 4.322306 3.753788 2.410081 9.955254 22 C 7.085180 5.388921 5.041845 1.300434 8.874879 23 C 9.194627 7.251484 7.177756 2.308168 7.766591 24 C 9.301624 7.561643 7.250215 1.377877 6.863510 25 C 10.628350 8.973993 8.577691 2.459860 5.388409 26 C 11.808489 10.036455 9.746229 3.743118 4.831444 27 C 13.042384 11.338043 10.981291 4.881180 3.508998 28 C 13.212694 11.681919 11.180690 5.072629 2.595989 29 C 12.179959 10.794240 10.188472 4.225074 3.509226 30 C 10.852219 9.419757 8.846983 2.838727 4.832687 31 C 14.573820 13.090447 12.553254 6.477040 1.158032 32 H 2.151788 2.100873 3.128989 8.564551 16.168055 33 H 2.153095 3.226285 2.128820 7.334006 14.511121 34 H 5.897469 4.200840 4.476120 4.095733 11.190767 35 H 7.401840 6.848980 6.548152 5.492706 10.938545 36 H 6.015827 4.868333 4.027368 2.570672 9.722532 37 H 10.054394 8.028764 8.069387 3.351701 7.732261 38 H 11.851402 9.951266 9.797032 4.099497 5.634628 39 H 13.955147 12.179237 11.887879 5.847123 3.488654 40 H 12.498369 11.270009 10.563660 4.858490 3.489132 41 H 10.072589 8.790476 8.116081 2.463603 5.650709 42 H 3.932006 3.305298 2.070184 4.945767 12.132665 43 H 4.146391 2.796536 2.086435 5.127399 12.455939 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622937 1.516485 0.000000 15 C 4.630109 4.123110 2.682686 1.560916 0.000000 16 C 5.026371 5.057852 3.890887 2.586394 1.481512 17 C 5.718682 5.738921 4.980606 3.820033 2.454176 18 C 6.263323 5.854232 5.294641 4.365499 2.817862 19 C 5.706702 4.907832 4.480994 3.867425 2.423211 20 C 4.783563 3.852572 3.153216 2.665953 1.471819 21 C 5.471938 4.789801 2.596758 1.469773 1.577298 22 C 6.610769 6.175806 3.881188 2.616044 2.671871 23 C 8.507164 8.406347 6.082106 4.783924 4.869876 24 C 8.797499 8.378412 6.036755 4.829446 4.723215 25 C 10.196533 9.648349 7.316221 6.184791 5.964128 26 C 11.282957 10.874054 8.501274 7.331741 7.179612 27 C 12.574823 12.065576 9.705638 8.582986 8.358267 28 C 12.881603 12.164924 9.877408 8.846295 8.505721 29 C 11.952922 11.092607 8.887639 7.932426 7.518639 30 C 10.587767 9.787935 7.557972 6.561077 6.185839 31 C 14.280585 13.503620 11.239736 10.244321 9.867757 32 H 1.080353 3.137429 4.463952 4.873964 5.392499 33 H 3.152731 1.080371 2.872464 4.071849 4.445286 34 H 5.138938 5.500015 4.171090 2.766598 2.224218 35 H 7.325773 6.901752 6.326231 5.358698 3.800648 36 H 5.939818 4.879373 2.758618 2.181506 2.210484 37 H 9.279989 9.329174 7.023202 5.722597 5.843352 38 H 11.212622 10.992105 8.604682 7.386554 7.348215 39 H 13.428725 13.007938 10.624395 9.478411 9.295545 40 H 12.381693 11.370602 9.270338 8.414709 7.923679 41 H 9.910420 8.972908 6.840032 5.934812 5.484627 42 H 4.145069 2.665483 1.087028 2.177605 2.912049 43 H 3.901836 3.166305 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734948 4.063660 3.638044 2.650377 22 C 3.088530 4.138902 4.660735 4.591240 3.875163 23 C 4.716125 5.576566 6.321864 6.624562 6.135218 24 C 4.820703 5.567648 6.005732 6.185725 5.770125 25 C 6.076173 6.647978 6.898081 7.102377 6.836050 26 C 7.139501 7.692718 8.056710 8.377133 8.136029 27 C 8.347864 8.798082 9.028833 9.348890 9.199376 28 C 8.633253 8.990235 8.995381 9.219043 9.149619 29 C 7.788622 8.125545 7.983931 8.087019 8.024953 30 C 6.478570 6.915836 6.870188 6.947173 6.785882 31 C 9.999266 10.284385 10.206213 10.434042 10.433128 32 H 5.544824 6.156215 6.826767 6.427190 5.617203 33 H 5.554150 6.156234 6.029364 4.912743 3.902691 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331264 36 H 3.477786 4.390940 4.382286 3.706258 2.727274 37 H 5.538502 6.342310 7.177164 7.585986 7.140534 38 H 7.183625 7.806215 8.354033 8.743941 8.444042 39 H 9.205466 9.653161 9.956003 10.337631 10.192120 40 H 8.291075 8.544084 8.222466 8.238506 8.248251 41 H 5.939711 6.358088 6.163303 6.098021 5.930594 42 H 4.315985 5.255442 5.274548 4.259639 2.958276 43 H 4.670259 5.864391 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865865 3.587787 2.539878 1.475229 0.000000 26 C 6.100928 4.723402 3.020291 2.507318 1.401423 27 C 7.285690 5.975246 4.404355 3.778545 2.422140 28 C 7.450706 6.306153 5.207733 4.267539 2.792421 29 C 6.488241 5.517867 4.955811 3.765197 2.422335 30 C 5.126335 4.131480 3.774844 2.485975 1.400777 31 C 8.831504 7.726765 6.621543 5.705484 4.230377 32 H 6.297337 7.325362 9.051902 9.463122 10.891664 33 H 5.004943 6.456875 8.791502 8.601573 9.775764 34 H 2.958419 3.054217 4.257357 4.664305 6.007854 35 H 4.882085 5.286703 6.702701 6.299677 7.006729 36 H 1.085501 2.132713 4.487614 3.914827 4.949146 37 H 4.931508 3.482867 1.080120 2.213080 2.945969 38 H 6.298345 4.843671 2.718532 2.735323 2.162844 39 H 8.231124 6.870142 5.065360 4.654250 3.406313 40 H 6.949307 6.155234 5.899449 4.635148 3.406690 41 H 4.468809 3.733000 4.043216 2.677205 2.147321 42 H 2.751395 4.143586 6.476994 6.201788 7.348583 43 H 3.087649 4.117420 6.093171 6.141830 7.421099 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915058 13.234413 13.614925 12.740928 11.365928 33 H 11.059590 12.181614 12.161577 11.015655 9.766408 34 H 6.925135 8.204929 8.662628 7.960948 6.634106 35 H 8.108586 8.964601 8.854916 7.867212 6.880908 36 H 6.273156 7.337264 7.316505 6.226944 4.935246 37 H 2.908844 4.244468 5.283957 5.315365 4.317357 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408908 3.874886 40 H 3.874801 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874153 3.393442 2.147254 1.083371 42 H 8.615782 9.730607 9.748906 8.657732 7.388381 43 H 8.523983 9.739842 9.983893 9.069992 7.752948 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451858 4.168926 0.000000 34 H 10.058733 5.528109 6.131056 0.000000 35 H 9.979442 7.856276 7.020229 4.186049 0.000000 36 H 8.635677 6.862989 4.858765 3.969437 5.130714 37 H 6.626215 9.746397 9.768490 4.951869 7.500200 38 H 4.586267 11.770366 11.275409 6.808345 8.466002 39 H 2.674212 14.048078 13.162884 8.981874 9.871839 40 H 2.674195 13.215021 11.195899 8.583505 8.043983 41 H 4.599857 10.737639 8.880286 6.245808 6.217600 42 H 11.057525 5.194269 2.568165 4.799992 6.248263 43 H 11.346375 4.809671 3.514614 4.755878 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626572 2.240951 0.000000 39 H 8.338444 4.694440 2.459311 0.000000 40 H 6.546065 6.338447 4.959184 4.301992 0.000000 41 H 4.126885 4.792768 4.296607 4.958211 2.482294 42 H 2.485800 7.482421 8.850250 10.701442 8.920565 43 H 3.242063 6.968843 8.560694 10.613318 9.504324 41 42 43 41 H 0.000000 42 H 6.565346 0.000000 43 H 7.117718 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4057782686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= -0.000291 0.000216 -0.000150 Rot= 1.000000 -0.000005 0.000001 0.000011 Ang= -0.00 deg. B after Tr= -0.000065 0.000038 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1782 1273. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 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 -0.000000124 -0.000000246 -0.000001027 2 9 0.000000314 0.000001459 -0.000000071 3 9 0.000000271 0.000001254 0.000001026 4 8 0.000000060 0.000000728 -0.000000874 5 1 0.000000138 0.000001313 -0.000000769 6 7 0.000000506 0.000002615 0.000000081 7 7 0.000000267 0.000001881 -0.000000516 8 7 0.000000220 0.000001624 -0.000000146 9 7 -0.000000162 -0.000000627 0.000000027 10 7 -0.000000550 -0.000003669 0.000000694 11 6 0.000000312 0.000002436 -0.000000264 12 6 0.000000286 0.000001959 0.000000409 13 6 0.000000212 0.000000971 -0.000000061 14 6 0.000000112 0.000000719 -0.000000262 15 6 0.000000265 0.000000856 0.000000297 16 6 0.000000021 0.000001093 -0.000000159 17 6 0.000000097 0.000001136 0.000000220 18 6 0.000000314 0.000001338 0.000000824 19 6 0.000000278 0.000001111 0.000001099 20 6 0.000000179 0.000001263 0.000000758 21 6 -0.000000002 0.000000290 0.000000056 22 6 -0.000000082 -0.000000216 -0.000000211 23 6 -0.000000168 -0.000000792 -0.000001041 24 6 -0.000000138 -0.000001087 -0.000000456 25 6 -0.000000248 -0.000001589 -0.000000239 26 6 -0.000000337 -0.000002052 -0.000000600 27 6 -0.000000435 -0.000002481 -0.000000314 28 6 -0.000000416 -0.000002707 0.000000273 29 6 -0.000000336 -0.000002273 0.000000693 30 6 -0.000000259 -0.000001799 0.000000388 31 6 -0.000000414 -0.000003285 0.000000290 32 1 0.000000378 0.000002809 -0.000000712 33 1 0.000000331 0.000001844 0.000000809 34 1 0.000000123 0.000000968 -0.000000597 35 1 0.000000229 0.000001110 0.000001086 36 1 0.000000056 0.000000078 0.000000461 37 1 -0.000000224 -0.000001000 -0.000001390 38 1 -0.000000375 -0.000001914 -0.000001056 39 1 -0.000000484 -0.000002858 -0.000000708 40 1 -0.000000293 -0.000002423 0.000001083 41 1 -0.000000167 -0.000001452 0.000000704 42 1 0.000000158 0.000000851 0.000000471 43 1 0.000000087 0.000000763 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 153 169 178 179 181 185 187 192 193 DE= -1.78D-10 DEPred=-1.97D-10 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00146 0.00174 0.00296 0.00668 Eigenvalues --- 0.00965 0.01044 0.01428 0.01566 0.01679 Eigenvalues --- 0.01729 0.01799 0.01837 0.01954 0.02004 Eigenvalues --- 0.02079 0.02105 0.02140 0.02159 0.02173 Eigenvalues --- 0.02190 0.02204 0.02218 0.02295 0.02319 Eigenvalues --- 0.02378 0.02514 0.02681 0.02776 0.03032 Eigenvalues --- 0.03101 0.03436 0.03720 0.05086 0.05296 Eigenvalues --- 0.05607 0.05889 0.06556 0.06780 0.06901 Eigenvalues --- 0.07302 0.08008 0.08954 0.10241 0.11993 Eigenvalues --- 0.12847 0.13265 0.14539 0.14949 0.15087 Eigenvalues --- 0.15365 0.15701 0.15911 0.15995 0.16070 Eigenvalues --- 0.16181 0.16645 0.17478 0.18313 0.20466 Eigenvalues --- 0.21390 0.22047 0.22186 0.22410 0.22904 Eigenvalues --- 0.23446 0.23704 0.24434 0.24595 0.24985 Eigenvalues --- 0.25392 0.25753 0.26864 0.27241 0.28642 Eigenvalues --- 0.28897 0.30109 0.30294 0.31840 0.32179 Eigenvalues --- 0.32529 0.33210 0.34071 0.34438 0.34872 Eigenvalues --- 0.34982 0.35108 0.35205 0.35421 0.35467 Eigenvalues --- 0.35548 0.35595 0.35822 0.35892 0.35977 Eigenvalues --- 0.36460 0.36947 0.37479 0.39242 0.42065 Eigenvalues --- 0.42386 0.42565 0.44836 0.45667 0.45889 Eigenvalues --- 0.46519 0.48055 0.48188 0.48548 0.49371 Eigenvalues --- 0.49800 0.51584 0.51739 0.52125 0.52584 Eigenvalues --- 0.54357 0.55752 0.56187 0.60229 0.61911 Eigenvalues --- 0.64303 0.67463 1.29283 Eigenvalue 1 is 5.46D-06 Eigenvector: D87 D85 D88 D86 D77 1 0.47718 0.46742 0.46318 0.45342 -0.12062 D79 D75 D78 D80 D76 1 -0.12008 -0.11789 -0.11664 -0.11610 -0.11391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.77627108D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.01965. Iteration 1 RMS(Cart)= 0.00013900 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 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 -0.00000 0.00000 0.00000 2.79270 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 -0.00000 0.00000 -0.00000 -0.00000 2.71734 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 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 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-0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000805 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-2.589063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647265 5.300822 7.296998 2 9 0 -1.111891 7.920609 3.843052 3 9 0 3.888382 9.620360 3.883573 4 8 0 3.115433 5.624541 4.903771 5 1 0 3.257367 5.387640 3.965635 6 7 0 5.255900 7.457550 0.950052 7 7 0 4.349362 6.053485 2.457837 8 7 0 4.951149 7.088792 3.081949 9 7 0 2.054304 7.542678 8.479325 10 7 0 -0.391140 9.413618 15.446410 11 6 0 4.555366 6.320567 1.180793 12 6 0 5.483152 7.915099 2.169618 13 6 0 4.939570 7.173852 4.534356 14 6 0 3.539900 6.927069 5.063269 15 6 0 2.419470 8.005336 4.927460 16 6 0 1.063629 7.509001 4.595451 17 6 0 0.117062 8.359627 4.155200 18 6 0 0.345359 9.790985 4.256724 19 6 0 1.632938 10.179767 4.202789 20 6 0 2.658574 9.344393 4.365316 21 6 0 3.075606 7.577850 6.296620 22 6 0 2.296414 6.917782 7.364868 23 6 0 1.009424 5.522448 8.872426 24 6 0 1.323910 6.764969 9.351243 25 6 0 0.953341 7.318350 10.667583 26 6 0 0.295281 6.536275 11.626385 27 6 0 -0.053724 7.070280 12.856429 28 6 0 0.257673 8.404798 13.144132 29 6 0 0.918064 9.195787 12.197843 30 6 0 1.261402 8.651054 10.969531 31 6 0 -0.101754 8.963552 14.419407 32 1 0 4.187258 5.673329 0.398015 33 1 0 6.010901 8.818947 2.437463 34 1 0 0.834668 6.458182 4.722854 35 1 0 -0.486175 10.426856 4.555457 36 1 0 3.702773 8.371938 6.689554 37 1 0 0.445626 4.733629 9.348404 38 1 0 0.055473 5.499381 11.417972 39 1 0 -0.562504 6.461583 13.595233 40 1 0 1.156928 10.228146 12.427463 41 1 0 1.772319 9.254232 10.228699 42 1 0 5.325995 8.148845 4.820179 43 1 0 5.584951 6.391995 4.943661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138674 0.000000 3 F 5.944113 5.281432 0.000000 4 O 2.826278 4.926188 4.195811 0.000000 5 H 3.701074 5.051869 4.280284 0.977940 0.000000 6 N 7.612979 7.009467 3.892736 4.855246 4.168021 7 N 5.593327 5.935508 3.868827 2.772935 1.977184 8 N 5.646160 6.166981 2.860229 2.972023 2.558069 9 N 2.567001 5.626957 5.366707 4.194023 5.144409 10 N 9.353240 11.721198 12.331109 11.738841 12.701508 11 C 6.848715 6.462628 4.317235 4.051966 3.210997 12 C 6.916538 6.804043 2.896351 4.281162 3.816784 13 C 4.688252 6.136426 2.741152 2.421634 2.518691 14 C 3.349073 4.910724 2.960901 1.379200 1.911666 15 C 3.677690 3.695082 2.419857 2.480547 2.911960 16 C 3.537660 2.338464 3.597754 2.802883 3.115980 17 C 4.644212 1.341827 3.985735 4.126898 4.327836 18 C 5.576718 2.406867 3.566703 5.044922 5.287152 19 C 5.777407 3.573135 2.345606 4.841411 5.065520 20 C 5.095877 4.064028 1.349319 3.786285 4.021715 21 C 2.868061 4.865451 3.264237 2.399381 3.203677 22 C 1.743720 5.002538 4.685905 2.898320 3.849617 23 C 1.714040 5.962027 7.068942 4.493987 5.398891 24 C 2.543267 6.132601 6.680208 4.928502 5.885581 25 C 3.989084 7.155566 7.741867 6.384760 7.345221 26 C 4.700830 8.029744 9.075963 7.346976 8.293396 27 C 6.077139 9.115028 10.126957 8.682078 9.635394 28 C 6.764216 9.413833 10.020858 9.154244 10.116631 29 C 6.302442 8.691912 8.839126 8.413425 9.367154 30 C 4.986025 7.546707 7.619146 7.027849 7.980495 31 C 8.197766 10.675551 11.285228 10.585207 11.547822 32 H 7.361133 6.708168 5.274230 4.631741 3.697868 33 H 7.418464 7.315521 2.690461 4.966955 4.657373 34 H 2.937007 2.588790 4.475369 2.435073 2.754798 35 H 6.192239 2.679611 4.498735 6.012914 6.305211 36 H 3.745111 5.611351 3.076774 3.328991 4.064992 37 H 2.444159 6.549169 8.099203 5.260832 6.108013 38 H 4.422178 8.037692 9.404298 7.198183 8.111839 39 H 6.774822 9.876013 11.140225 9.474670 10.415082 40 H 7.130261 9.174115 8.990457 9.035202 9.972205 41 H 4.923410 7.132581 6.698686 6.582817 7.508786 42 H 5.270571 6.515615 2.260379 3.356439 3.554394 43 H 4.715318 6.956702 3.797957 2.586329 2.717151 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182140 6.613872 6.142426 0.000000 10 N 15.679913 14.229050 13.668386 7.617144 0.000000 11 C 1.355256 1.320838 2.088350 7.811366 15.412421 12 C 1.322247 2.198672 1.340954 7.190834 14.595413 13 C 3.609402 2.432180 1.454942 4.901385 12.349330 14 C 4.488276 2.864726 2.437911 3.775633 11.377417 15 C 4.915809 3.692322 3.264256 3.600436 10.978665 16 C 5.555782 4.181383 4.192860 4.008372 11.112480 17 C 6.123265 5.109960 5.112269 4.808156 11.351678 18 C 6.363364 5.765149 5.467655 5.079935 11.220245 19 C 5.578227 5.239277 4.671289 5.041879 11.450017 20 C 4.687249 4.162609 3.462754 4.531709 11.493311 21 C 5.775287 4.322313 3.753791 2.410082 9.955252 22 C 7.085179 5.388929 5.041851 1.300433 8.874879 23 C 9.194628 7.251492 7.177761 2.308166 7.766598 24 C 9.301624 7.561654 7.250226 1.377877 6.863512 25 C 10.628349 8.974005 8.577704 2.459861 5.388411 26 C 11.808496 10.036480 9.746270 3.743127 4.831445 27 C 13.042389 11.338066 10.981328 4.881187 3.509000 28 C 13.212689 11.681930 11.180703 5.072629 2.595989 29 C 12.179947 10.794238 10.188461 4.225067 3.509224 30 C 10.852208 9.419755 8.846968 2.838718 4.832685 31 C 14.573813 13.090457 12.553267 6.477040 1.158032 32 H 2.151787 2.100872 3.128988 8.564550 16.168045 33 H 2.153095 3.226284 2.128819 7.334004 14.511115 34 H 5.897463 4.200852 4.476121 4.095694 11.190704 35 H 7.401834 6.848999 6.548159 5.492654 10.938397 36 H 6.015829 4.868339 4.027372 2.570682 9.722538 37 H 10.054392 8.028766 8.069386 3.351701 7.732280 38 H 11.851423 9.951308 9.797099 4.099516 5.634628 39 H 13.955156 12.179268 11.887932 5.847133 3.488657 40 H 12.498350 11.269999 10.563631 4.858479 3.489127 41 H 10.072571 8.790462 8.116042 2.463584 5.650705 42 H 3.932008 3.305299 2.070185 4.945781 12.132686 43 H 4.146396 2.796532 2.086434 5.127422 12.455987 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058650 3.622934 1.516485 0.000000 15 C 4.630120 4.123104 2.682685 1.560918 0.000000 16 C 5.026380 5.057842 3.890884 2.586390 1.481513 17 C 5.718689 5.738908 4.980603 3.820030 2.454178 18 C 6.263331 5.854219 5.294642 4.365504 2.817866 19 C 5.706704 4.907816 4.480991 3.867425 2.423207 20 C 4.783568 3.852559 3.153215 2.665957 1.471819 21 C 5.471940 4.789797 2.596757 1.469774 1.577294 22 C 6.610772 6.175804 3.881191 2.616046 2.671867 23 C 8.507169 8.406346 6.082108 4.783926 4.869879 24 C 8.797502 8.378414 6.036769 4.829452 4.723199 25 C 10.196535 9.648352 7.316240 6.184797 5.964100 26 C 11.282963 10.874080 8.501342 7.331764 7.179549 27 C 12.574826 12.065598 9.705700 8.583005 8.358203 28 C 12.881602 12.164925 9.877431 8.846301 8.505683 29 C 11.952918 11.092587 8.887619 7.932418 7.518634 30 C 10.587765 9.787915 7.557944 6.561067 6.185846 31 C 14.280582 13.503620 11.239760 10.244326 9.867715 32 H 1.080353 3.137428 4.463951 4.873965 5.392514 33 H 3.152729 1.080371 2.872464 4.071843 4.445270 34 H 5.138943 5.500002 4.171083 2.766590 2.224218 35 H 7.325783 6.901740 6.326230 5.358699 3.800647 36 H 5.939822 4.879372 2.758615 2.181508 2.210484 37 H 9.279990 9.329169 7.023196 5.722595 5.843361 38 H 11.212637 10.992154 8.604791 7.386594 7.348131 39 H 13.428731 13.007973 10.624483 9.478439 9.295463 40 H 12.381686 11.370567 9.270288 8.414690 7.923695 41 H 9.910416 8.972867 6.839956 5.934787 5.484677 42 H 4.145069 2.665485 1.087028 2.177605 2.912042 43 H 3.901836 3.166311 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416216 1.453001 0.000000 19 C 2.758856 2.369189 1.346076 0.000000 20 C 2.442432 2.733715 2.358432 1.332740 0.000000 21 C 2.635672 3.734948 4.063667 3.638048 2.650382 22 C 3.088521 4.138896 4.660737 4.591240 3.875166 23 C 4.716126 5.576569 6.321875 6.624568 6.135226 24 C 4.820672 5.567610 6.005702 6.185702 5.770114 25 C 6.076124 6.647913 6.898020 7.102332 6.836025 26 C 7.139369 7.692528 8.056522 8.377001 8.135958 27 C 8.347736 8.797896 9.028645 9.348755 9.199302 28 C 8.633190 8.990146 8.995289 9.218974 9.149578 29 C 7.788632 8.125569 7.983960 8.087036 8.024957 30 C 6.478603 6.915891 6.870252 6.947215 6.785902 31 C 9.999197 10.284286 10.206110 10.433964 10.433082 32 H 5.544837 6.156227 6.826779 6.427196 5.617211 33 H 5.554131 6.156211 6.029339 4.912715 3.902666 34 H 1.082994 2.110138 3.400629 3.841601 3.432882 35 H 3.304144 2.190327 1.088587 2.162421 3.331265 36 H 3.477788 4.390948 4.382304 3.706273 2.727288 37 H 5.538518 6.342333 7.177194 7.586006 7.140550 38 H 7.183435 7.805937 8.353764 8.743756 8.443945 39 H 9.205296 9.652907 9.955747 10.337449 10.192022 40 H 8.291132 8.544181 8.222575 8.238579 8.248284 41 H 5.939828 6.358269 6.163506 6.098166 5.930669 42 H 4.315978 5.255436 5.274546 4.259634 2.958271 43 H 4.670258 5.864389 6.283179 5.523995 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889546 2.424053 0.000000 24 C 3.613853 2.216935 1.368221 0.000000 25 C 4.865868 3.587788 2.539881 1.475229 0.000000 26 C 6.100942 4.723411 3.020288 2.507320 1.401423 27 C 7.285701 5.975253 4.404356 3.778548 2.422141 28 C 7.450706 6.306154 5.207739 4.267542 2.792422 29 C 6.488232 5.517863 4.955822 3.765198 2.422336 30 C 5.126325 4.131474 3.774854 2.485977 1.400777 31 C 8.831504 7.726766 6.621549 5.705486 4.230379 32 H 6.297341 7.325366 9.051908 9.463124 10.891663 33 H 5.004934 6.456869 8.791498 8.601573 9.775765 34 H 2.958411 3.054205 4.257356 4.664274 6.007809 35 H 4.882086 5.286699 6.702705 6.299633 7.006646 36 H 1.085501 2.132713 4.487612 3.914834 4.949155 37 H 4.931509 3.482866 1.080120 2.213083 2.945978 38 H 6.298372 4.843690 2.718521 2.735328 2.162845 39 H 8.231140 6.870152 5.065357 4.654252 3.406314 40 H 6.949291 6.155227 5.899461 4.635149 3.406691 41 H 4.468788 3.732989 4.043229 2.677206 2.147321 42 H 2.751393 4.143588 6.476994 6.201801 7.348602 43 H 3.087646 4.117423 6.093173 6.141853 7.421133 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416017 2.790840 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437957 2.455465 3.722565 32 H 11.915052 13.234405 13.614921 12.740930 11.365933 33 H 11.059621 12.181641 12.161576 11.015626 9.766377 34 H 6.925011 8.204812 8.662572 7.960960 6.634136 35 H 8.108348 8.964360 8.854793 7.867241 6.880977 36 H 6.273194 7.337297 7.316514 6.226924 4.935220 37 H 2.908838 4.244470 5.283972 5.315388 4.317379 38 H 1.084478 2.132793 3.385552 3.875007 3.404175 39 H 2.148892 1.084067 2.156912 3.408907 3.874884 40 H 3.874800 3.409077 2.155660 1.084226 2.150279 41 H 3.394475 3.874151 3.393441 2.147253 1.083371 42 H 8.615853 9.730673 9.748928 8.657706 7.388346 43 H 8.524097 9.739950 9.983937 9.069964 7.752905 31 32 33 34 35 31 C 0.000000 32 H 15.027329 0.000000 33 H 13.451857 4.168925 0.000000 34 H 10.058672 5.528118 6.131037 0.000000 35 H 9.979305 7.856291 7.020204 4.186050 0.000000 36 H 8.635685 6.862994 4.858760 3.969433 5.130725 37 H 6.626232 9.746400 9.768481 4.951883 7.500228 38 H 4.586264 11.770359 11.275468 6.808160 8.465665 39 H 2.674210 14.048066 13.162928 8.981715 9.871513 40 H 2.674194 13.215025 11.195848 8.583558 8.044113 41 H 4.599856 10.737651 8.880226 6.245911 6.217838 42 H 11.057549 5.194270 2.568165 4.799982 6.248258 43 H 11.346421 4.809670 3.514621 4.755873 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.626637 2.240916 0.000000 39 H 8.338492 4.694434 2.459308 0.000000 40 H 6.546025 6.338476 4.959183 4.301991 0.000000 41 H 4.126820 4.792795 4.296608 4.958210 2.482293 42 H 2.485796 7.482414 8.850364 10.701535 8.920504 43 H 3.242054 6.968830 8.560875 10.613470 9.504248 41 42 43 41 H 0.000000 42 H 6.565256 0.000000 43 H 7.117597 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277848 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060805777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000222 -0.000155 0.000104 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2387 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2836 2684. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000077 -0.000001262 2 9 0.000000797 0.000001546 -0.000000171 3 9 0.000000915 0.000001354 0.000001068 4 8 -0.000000090 -0.000000062 -0.000000570 5 1 -0.000000092 0.000001167 -0.000001214 6 7 -0.000000000 0.000002361 0.000000772 7 7 0.000000541 0.000001766 -0.000000677 8 7 -0.000000684 0.000002318 0.000000252 9 7 0.000000298 -0.000000400 0.000000155 10 7 -0.000000592 -0.000003989 0.000000634 11 6 0.000000123 0.000002016 -0.000000917 12 6 0.000001297 0.000002211 0.000000692 13 6 0.000000610 0.000000548 0.000000054 14 6 0.000000706 0.000002989 0.000000144 15 6 -0.000000433 -0.000000687 -0.000000590 16 6 0.000000221 0.000001045 0.000000181 17 6 -0.000000699 0.000002196 0.000000198 18 6 0.000000897 0.000000390 0.000001751 19 6 -0.000000715 0.000001566 0.000000991 20 6 0.000000276 0.000001275 0.000000626 21 6 -0.000000137 -0.000000388 0.000000509 22 6 -0.000000089 -0.000000119 -0.000000336 23 6 -0.000000159 -0.000001336 -0.000001189 24 6 -0.000000253 -0.000000857 -0.000000751 25 6 -0.000000430 -0.000001690 -0.000000318 26 6 -0.000000421 -0.000002263 -0.000000226 27 6 -0.000000340 -0.000002911 -0.000000859 28 6 -0.000000673 -0.000002752 0.000000683 29 6 -0.000000208 -0.000002361 0.000000334 30 6 -0.000000208 -0.000001381 0.000000392 31 6 -0.000000233 -0.000002609 0.000000489 32 1 0.000000375 0.000002748 -0.000000710 33 1 0.000000262 0.000001880 0.000000728 34 1 0.000000046 0.000000876 -0.000000352 35 1 0.000000375 0.000001089 0.000000597 36 1 0.000000035 0.000000296 0.000000204 37 1 -0.000000281 -0.000000990 -0.000001342 38 1 -0.000000358 -0.000001836 -0.000001086 39 1 -0.000000500 -0.000002920 -0.000000652 40 1 -0.000000256 -0.000002315 0.000001069 41 1 -0.000000129 -0.000001458 0.000000598 42 1 0.000000129 0.000000838 0.000000322 43 1 0.000000122 0.000000771 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003989 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001091 RMS 0.000000232 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 121 122 123 128 129 130 131 138 141 143 145 146 153 155 158 169 172 178 179 181 184 185 187 190 192 194 DE= 1.20D-10 DEPred=-2.59D-11 R=-4.62D+00 Trust test=-4.62D+00 RLast= 5.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00011 0.00128 0.00246 0.00272 0.00486 Eigenvalues --- 0.00938 0.01046 0.01428 0.01618 0.01716 Eigenvalues --- 0.01766 0.01811 0.01832 0.01927 0.02017 Eigenvalues --- 0.02061 0.02091 0.02147 0.02170 0.02186 Eigenvalues --- 0.02192 0.02215 0.02237 0.02272 0.02320 Eigenvalues --- 0.02347 0.02513 0.02706 0.02744 0.02808 Eigenvalues --- 0.03071 0.03406 0.03663 0.05081 0.05400 Eigenvalues --- 0.05626 0.05974 0.06336 0.06734 0.06989 Eigenvalues --- 0.07309 0.08033 0.09005 0.09711 0.11909 Eigenvalues --- 0.12754 0.13487 0.14646 0.14780 0.15256 Eigenvalues --- 0.15464 0.15507 0.15863 0.15991 0.16079 Eigenvalues --- 0.16095 0.16287 0.17938 0.18317 0.20433 Eigenvalues --- 0.21654 0.22164 0.22242 0.22553 0.22837 Eigenvalues --- 0.23415 0.23606 0.24336 0.24628 0.24939 Eigenvalues --- 0.25436 0.25756 0.27009 0.27444 0.28427 Eigenvalues --- 0.29112 0.30105 0.30488 0.30688 0.32189 Eigenvalues --- 0.32494 0.32894 0.33591 0.34309 0.34729 Eigenvalues --- 0.34806 0.35040 0.35235 0.35425 0.35466 Eigenvalues --- 0.35503 0.35585 0.35789 0.35922 0.36011 Eigenvalues --- 0.36301 0.36785 0.38430 0.39672 0.42166 Eigenvalues --- 0.42580 0.43111 0.44201 0.45632 0.45875 Eigenvalues --- 0.47042 0.47978 0.48513 0.48967 0.49777 Eigenvalues --- 0.49951 0.51415 0.51842 0.52015 0.52505 Eigenvalues --- 0.54320 0.55904 0.56265 0.59030 0.60720 Eigenvalues --- 0.63956 0.66922 1.29167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.32060158D-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: 0.18320 0.81680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011395 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 3.29515 -0.00000 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98065 -0.00000 0.00001 0.00000 0.00001 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 -0.00000 0.00000 -0.00000 0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 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1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94956 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00000 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0.00001 -0.00000 0.00001 0.00481 D92 -3.13120 0.00000 0.00002 -0.00000 0.00002 -3.13117 D93 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13656 D94 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D95 -0.00373 0.00000 -0.00001 0.00000 -0.00001 -0.00374 D96 3.13897 -0.00000 -0.00001 -0.00000 -0.00001 3.13896 D97 -0.00245 0.00000 -0.00001 -0.00000 -0.00001 -0.00245 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13364 -0.00000 -0.00002 -0.00000 -0.00002 3.13361 D100 -0.00528 0.00000 -0.00001 0.00000 -0.00001 -0.00529 D101 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00001 -3.14106 D103 3.13790 -0.00000 -0.00001 0.00000 -0.00001 3.13789 D104 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00214 D105 0.00208 -0.00000 0.00000 -0.00000 0.00000 0.00208 D106 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000658 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-1.438845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647135 5.300874 7.296949 2 9 0 -1.111878 7.920679 3.842968 3 9 0 3.888425 9.620350 3.883593 4 8 0 3.115395 5.624542 4.903778 5 1 0 3.257325 5.387641 3.965641 6 7 0 5.255968 7.457508 0.950088 7 7 0 4.349354 6.053475 2.457857 8 7 0 4.951158 7.088766 3.081978 9 7 0 2.054280 7.542687 8.479323 10 7 0 -0.391047 9.413555 15.446470 11 6 0 4.555394 6.320547 1.180816 12 6 0 5.483210 7.915053 2.169658 13 6 0 4.939561 7.173826 4.534385 14 6 0 3.539878 6.927068 5.063275 15 6 0 2.419463 8.005344 4.927437 16 6 0 1.063620 7.509032 4.595407 17 6 0 0.117075 8.359676 4.155141 18 6 0 0.345396 9.791028 4.256672 19 6 0 1.632980 10.179795 4.202759 20 6 0 2.658599 9.344400 4.365302 21 6 0 3.075570 7.577859 6.296614 22 6 0 2.296356 6.917803 7.364852 23 6 0 1.009311 5.522493 8.872385 24 6 0 1.323859 6.764989 9.351228 25 6 0 0.953323 7.318353 10.667583 26 6 0 0.295454 6.536212 11.626462 27 6 0 -0.053526 7.070202 12.856519 28 6 0 0.257711 8.404772 13.144161 29 6 0 0.917918 9.195826 12.197797 30 6 0 1.261230 8.651108 10.969471 31 6 0 -0.101684 8.963510 14.419451 32 1 0 4.187284 5.673317 0.398032 33 1 0 6.010980 8.818886 2.437511 34 1 0 0.834638 6.458217 4.722808 35 1 0 -0.486136 10.426912 4.555382 36 1 0 3.702736 8.371946 6.689553 37 1 0 0.445463 4.733700 9.348346 38 1 0 0.055791 5.499274 11.418101 39 1 0 -0.562156 6.461454 13.595383 40 1 0 1.156662 10.228223 12.427370 41 1 0 1.772007 9.254334 10.228581 42 1 0 5.325998 8.148812 4.820213 43 1 0 5.584921 6.391956 4.943701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138630 0.000000 3 F 5.944094 5.281436 0.000000 4 O 2.826273 4.926195 4.195811 0.000000 5 H 3.701061 5.051858 4.280286 0.977940 0.000000 6 N 7.612976 7.009476 3.892752 4.855253 4.168031 7 N 5.593319 5.935490 3.868821 2.772935 1.977189 8 N 5.646159 6.166976 2.860228 2.972025 2.558077 9 N 2.567002 5.627009 5.366704 4.194016 5.144401 10 N 9.353236 11.721328 12.331130 11.738829 12.701497 11 C 6.848707 6.462620 4.317239 4.051971 3.211004 12 C 6.916540 6.804057 2.896369 4.281168 3.816796 13 C 4.688260 6.136429 2.741149 2.421634 2.518698 14 C 3.349072 4.910728 2.960895 1.379202 1.911667 15 C 3.677668 3.695080 2.419856 2.480543 2.911946 16 C 3.537624 2.338464 3.597758 2.802886 3.115966 17 C 4.644170 1.341826 3.985739 4.126904 4.327825 18 C 5.576674 2.406866 3.566704 5.044922 5.287139 19 C 5.777377 3.573136 2.345608 4.841415 5.065516 20 C 5.095853 4.064027 1.349320 3.786285 4.021708 21 C 2.868058 4.865453 3.264227 2.399380 3.203673 22 C 1.743720 5.002548 4.685894 2.898315 3.849609 23 C 1.714040 5.962028 7.068930 4.493979 5.398878 24 C 2.543266 6.132647 6.680203 4.928492 5.885569 25 C 3.989082 7.155643 7.741869 6.384747 7.345209 26 C 4.700828 8.029951 9.075978 7.346951 8.293375 27 C 6.077136 9.115236 10.126975 8.682055 9.635375 28 C 6.764212 9.413942 10.020869 9.154231 10.116619 29 C 6.302437 8.691906 8.839124 8.413422 9.367149 30 C 4.986021 7.546669 7.619137 7.027848 7.980491 31 C 8.197762 10.675673 11.285243 10.585194 11.547810 32 H 7.361123 6.708155 5.274232 4.631746 3.697874 33 H 7.418470 7.315545 2.690491 4.966963 4.657385 34 H 2.936971 2.588791 4.475375 2.435081 2.754786 35 H 6.192197 2.679606 4.498736 6.012916 6.305200 36 H 3.745118 5.611345 3.076752 3.328992 4.064992 37 H 2.444162 6.549148 8.099189 5.260829 6.108004 38 H 4.422175 8.037991 9.404316 7.198144 8.111808 39 H 6.774820 9.876292 11.140250 9.474640 10.415058 40 H 7.130256 9.174039 8.990449 9.035206 9.972205 41 H 4.923404 7.132425 6.698662 6.582827 7.508788 42 H 5.270580 6.515620 2.260376 3.356440 3.554401 43 H 4.715336 6.956704 3.797954 2.586325 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613862 6.142416 0.000000 10 N 15.679923 14.229041 13.668374 7.617145 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412426 12 C 1.322247 2.198672 1.340954 7.190834 14.595415 13 C 3.609401 2.432180 1.454941 4.901371 12.349306 14 C 4.488278 2.864720 2.437908 3.775629 11.377412 15 C 4.915810 3.692302 3.264247 3.600460 10.978711 16 C 5.555788 4.181365 4.192855 4.008410 11.112553 17 C 6.123275 5.109943 5.112264 4.808200 11.351782 18 C 6.363375 5.765130 5.467647 5.079971 11.220357 19 C 5.578239 5.239264 4.671285 5.041908 11.450103 20 C 4.687257 4.162594 3.462748 4.531726 11.493363 21 C 5.775289 4.322306 3.753788 2.410081 9.955254 22 C 7.085180 5.388920 5.041845 1.300434 8.874878 23 C 9.194627 7.251483 7.177756 2.308168 7.766592 24 C 9.301624 7.561642 7.250215 1.377877 6.863511 25 C 10.628350 8.973993 8.577691 2.459860 5.388410 26 C 11.808490 10.036457 9.746235 3.743119 4.831444 27 C 13.042386 11.338045 10.981295 4.881181 3.508998 28 C 13.212694 11.681919 11.180690 5.072628 2.595989 29 C 12.179958 10.794237 10.188467 4.225072 3.509227 30 C 10.852218 9.419755 8.846978 2.838725 4.832687 31 C 14.573820 13.090446 12.553253 6.477039 1.158032 32 H 2.151788 2.100873 3.128989 8.564550 16.168054 33 H 2.153095 3.226284 2.128820 7.334007 14.511120 34 H 5.897471 4.200839 4.476120 4.095731 11.190767 35 H 7.401842 6.848980 6.548152 5.492703 10.938544 36 H 6.015827 4.868333 4.027368 2.570673 9.722531 37 H 10.054393 8.028761 8.069386 3.351701 7.732264 38 H 11.851406 9.951271 9.797043 4.099501 5.634627 39 H 13.955149 12.179240 11.887886 5.847125 3.488653 40 H 12.498367 11.270005 10.563652 4.858487 3.489133 41 H 10.072587 8.790471 8.116071 2.463599 5.650709 42 H 3.932006 3.305298 2.070184 4.945768 12.132663 43 H 4.146390 2.796536 2.086435 5.127400 12.455938 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058649 3.622937 1.516485 0.000000 15 C 4.630109 4.123111 2.682686 1.560916 0.000000 16 C 5.026372 5.057854 3.890887 2.586394 1.481512 17 C 5.718683 5.738923 4.980606 3.820033 2.454177 18 C 6.263323 5.854233 5.294641 4.365500 2.817862 19 C 5.706701 4.907833 4.480993 3.867425 2.423211 20 C 4.783563 3.852573 3.153215 2.665954 1.471819 21 C 5.471938 4.789801 2.596758 1.469774 1.577297 22 C 6.610769 6.175807 3.881188 2.616044 2.671871 23 C 8.507163 8.406347 6.082105 4.783923 4.869876 24 C 8.797498 8.378412 6.036756 4.829446 4.723215 25 C 10.196533 9.648350 7.316221 6.184791 5.964126 26 C 11.282957 10.874059 8.501284 7.331744 7.179603 27 C 12.574823 12.065580 9.705646 8.582988 8.358260 28 C 12.881603 12.164924 9.877407 8.846295 8.505720 29 C 11.952921 11.092603 8.887630 7.932423 7.518645 30 C 10.587766 9.787931 7.557963 6.561074 6.185846 31 C 14.280585 13.503620 11.239735 10.244320 9.867756 32 H 1.080353 3.137429 4.463951 4.873964 5.392499 33 H 3.152730 1.080371 2.872463 4.071849 4.445287 34 H 5.138939 5.500015 4.171090 2.766598 2.224218 35 H 7.325773 6.901754 6.326230 5.358698 3.800648 36 H 5.939818 4.879374 2.758618 2.181507 2.210484 37 H 9.279987 9.329173 7.023200 5.722595 5.843353 38 H 11.212623 10.992114 8.604701 7.386560 7.348201 39 H 13.428725 13.007944 10.624408 9.478415 9.295534 40 H 12.381692 11.370596 9.270323 8.414704 7.923690 41 H 9.910419 8.972901 6.840013 5.934806 5.484643 42 H 4.145068 2.665483 1.087028 2.177605 2.912049 43 H 3.901836 3.166304 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635676 3.734948 4.063660 3.638044 2.650377 22 C 3.088529 4.138902 4.660735 4.591240 3.875163 23 C 4.716124 5.576565 6.321865 6.624562 6.135219 24 C 4.820701 5.567645 6.005731 6.185724 5.770125 25 C 6.076171 6.647975 6.898078 7.102375 6.836050 26 C 7.139482 7.692690 8.056682 8.377114 8.136020 27 C 8.347848 8.798058 9.028809 9.348873 9.199367 28 C 8.633252 8.990233 8.995380 9.219042 9.149619 29 C 7.788635 8.125565 7.983953 8.087036 8.024962 30 C 6.478586 6.915860 6.870214 6.947192 6.785893 31 C 9.999265 10.284383 10.206212 10.434041 10.433128 32 H 5.544824 6.156215 6.826767 6.427188 5.617202 33 H 5.554152 6.156236 6.029366 4.912744 3.902692 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477787 4.390941 4.382287 3.706258 2.727275 37 H 5.538503 6.342312 7.177167 7.585988 7.140536 38 H 7.183593 7.806167 8.353987 8.743910 8.444026 39 H 9.205441 9.653123 9.955966 10.337605 10.192107 40 H 8.291098 8.544120 8.222506 8.238535 8.248267 41 H 5.939743 6.358136 6.163356 6.098061 5.930616 42 H 4.315985 5.255442 5.274548 4.259639 2.958275 43 H 4.670260 5.864391 6.283177 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865865 3.587787 2.539879 1.475229 0.000000 26 C 6.100930 4.723404 3.020291 2.507319 1.401423 27 C 7.285692 5.975247 4.404356 3.778546 2.422140 28 C 7.450705 6.306153 5.207734 4.267540 2.792421 29 C 6.488238 5.517865 4.955813 3.765197 2.422335 30 C 5.126332 4.131478 3.774846 2.485976 1.400777 31 C 8.831504 7.726764 6.621544 5.705485 4.230378 32 H 6.297337 7.325362 9.051901 9.463121 10.891663 33 H 5.004943 6.456875 8.791502 8.601574 9.775765 34 H 2.958419 3.054216 4.257356 4.664303 6.007851 35 H 4.882084 5.286703 6.702701 6.299675 7.006724 36 H 1.085501 2.132713 4.487614 3.914828 4.949147 37 H 4.931508 3.482866 1.080120 2.213081 2.945971 38 H 6.298350 4.843675 2.718531 2.735324 2.162844 39 H 8.231127 6.870143 5.065360 4.654250 3.406313 40 H 6.949303 6.155232 5.899451 4.635148 3.406690 41 H 4.468805 3.732997 4.043218 2.677204 2.147321 42 H 2.751395 4.143586 6.476993 6.201788 7.348584 43 H 3.087649 4.117420 6.093171 6.141831 7.421100 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915056 13.234411 13.614925 12.740929 11.365929 33 H 11.059596 12.181619 12.161577 11.015650 9.766402 34 H 6.925117 8.204914 8.662627 7.960961 6.634120 35 H 8.108552 8.964571 8.854913 7.867239 6.880938 36 H 6.273162 7.337269 7.316505 6.226937 4.935239 37 H 2.908843 4.244468 5.283960 5.315369 4.317361 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615793 9.730616 9.748905 8.657722 7.388370 43 H 8.523999 9.739855 9.983893 9.069978 7.752933 31 32 33 34 35 31 C 0.000000 32 H 15.027335 0.000000 33 H 13.451858 4.168926 0.000000 34 H 10.058732 5.528109 6.131057 0.000000 35 H 9.979440 7.856276 7.020230 4.186050 0.000000 36 H 8.635676 6.862989 4.858766 3.969437 5.130713 37 H 6.626219 9.746395 9.768488 4.951871 7.500204 38 H 4.586266 11.770363 11.275420 6.808313 8.465945 39 H 2.674211 14.048075 13.162892 8.981851 9.871792 40 H 2.674195 13.215022 11.195889 8.583527 8.044033 41 H 4.599857 10.737641 8.880275 6.245837 6.217664 42 H 11.057524 5.194269 2.568164 4.799992 6.248262 43 H 11.346374 4.809671 3.514613 4.755878 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626585 2.240945 0.000000 39 H 8.338452 4.694439 2.459311 0.000000 40 H 6.546053 6.338453 4.959184 4.301992 0.000000 41 H 4.126869 4.792773 4.296608 4.958211 2.482294 42 H 2.485800 7.482419 8.850269 10.701456 8.920547 43 H 3.242063 6.968840 8.560725 10.613340 9.504301 41 42 43 41 H 0.000000 42 H 6.565324 0.000000 43 H 7.117688 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277837 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4057617445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000185 0.000128 -0.000086 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1939 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2348 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000111 -0.000001053 2 9 0.000000195 0.000001446 -0.000000076 3 9 0.000000294 0.000001287 0.000000999 4 8 0.000000082 0.000000906 -0.000000735 5 1 0.000000134 0.000001241 -0.000000982 6 7 0.000000327 0.000002483 0.000000212 7 7 0.000000266 0.000001909 -0.000000557 8 7 0.000000263 0.000001635 0.000000056 9 7 -0.000000067 -0.000000728 -0.000000042 10 7 -0.000000523 -0.000003686 0.000000635 11 6 0.000000370 0.000002445 -0.000000511 12 6 0.000000366 0.000002004 0.000000336 13 6 0.000000125 0.000000950 0.000000053 14 6 0.000000133 0.000000860 -0.000000164 15 6 0.000000088 0.000000836 0.000000159 16 6 0.000000269 0.000001016 -0.000000065 17 6 0.000000194 0.000001347 0.000000166 18 6 0.000000220 0.000001159 0.000000869 19 6 0.000000266 0.000001220 0.000001092 20 6 0.000000201 0.000001046 0.000000845 21 6 0.000000036 0.000000198 0.000000037 22 6 -0.000000030 -0.000000169 -0.000000334 23 6 -0.000000216 -0.000000848 -0.000000941 24 6 -0.000000225 -0.000001037 -0.000000395 25 6 -0.000000273 -0.000001656 -0.000000195 26 6 -0.000000358 -0.000002020 -0.000000566 27 6 -0.000000397 -0.000002587 -0.000000419 28 6 -0.000000415 -0.000002649 0.000000273 29 6 -0.000000314 -0.000002311 0.000000590 30 6 -0.000000243 -0.000001702 0.000000438 31 6 -0.000000459 -0.000003248 0.000000401 32 1 0.000000395 0.000002803 -0.000000699 33 1 0.000000335 0.000001859 0.000000801 34 1 0.000000109 0.000001024 -0.000000577 35 1 0.000000238 0.000001114 0.000001057 36 1 0.000000029 0.000000043 0.000000439 37 1 -0.000000259 -0.000001039 -0.000001362 38 1 -0.000000363 -0.000001921 -0.000001066 39 1 -0.000000488 -0.000002872 -0.000000676 40 1 -0.000000299 -0.000002393 0.000001089 41 1 -0.000000186 -0.000001447 0.000000710 42 1 0.000000154 0.000000814 0.000000455 43 1 0.000000103 0.000000777 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 153 169 178 179 181 185 187 190 192 195 DE= -1.03D-10 DEPred=-1.44D-10 R= 7.17D-01 Trust test= 7.17D-01 RLast= 4.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00010 0.00152 0.00229 0.00275 0.00601 Eigenvalues --- 0.00945 0.01060 0.01401 0.01557 0.01725 Eigenvalues --- 0.01775 0.01796 0.01837 0.01866 0.01988 Eigenvalues --- 0.02031 0.02089 0.02140 0.02170 0.02178 Eigenvalues --- 0.02194 0.02213 0.02229 0.02269 0.02321 Eigenvalues --- 0.02364 0.02535 0.02652 0.02819 0.03035 Eigenvalues --- 0.03141 0.03409 0.03502 0.05170 0.05295 Eigenvalues --- 0.05691 0.05944 0.06310 0.06678 0.06954 Eigenvalues --- 0.07312 0.08040 0.08937 0.10048 0.11840 Eigenvalues --- 0.12521 0.13359 0.14347 0.14790 0.15087 Eigenvalues --- 0.15445 0.15565 0.15858 0.15997 0.16083 Eigenvalues --- 0.16094 0.16298 0.17592 0.18472 0.20528 Eigenvalues --- 0.21333 0.21987 0.22181 0.22519 0.22777 Eigenvalues --- 0.23534 0.23874 0.24393 0.24664 0.24996 Eigenvalues --- 0.25358 0.25747 0.26754 0.27423 0.28657 Eigenvalues --- 0.29072 0.30104 0.30716 0.31551 0.32120 Eigenvalues --- 0.32351 0.32762 0.33910 0.34342 0.34735 Eigenvalues --- 0.34860 0.35058 0.35237 0.35418 0.35471 Eigenvalues --- 0.35480 0.35510 0.35747 0.35916 0.36004 Eigenvalues --- 0.36349 0.36824 0.37400 0.39424 0.41682 Eigenvalues --- 0.42517 0.42916 0.44600 0.45710 0.45866 Eigenvalues --- 0.46327 0.47769 0.47945 0.48912 0.49462 Eigenvalues --- 0.49863 0.51329 0.51587 0.52089 0.52535 Eigenvalues --- 0.54308 0.55561 0.56126 0.60327 0.61222 Eigenvalues --- 0.64053 0.67368 1.29153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.43975612D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23169 -0.23169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.403724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647108 5.300882 7.296942 2 9 0 -1.111873 7.920700 3.842946 3 9 0 3.888439 9.620348 3.883602 4 8 0 3.115382 5.624543 4.903776 5 1 0 3.257313 5.387643 3.965639 6 7 0 5.255977 7.457501 0.950095 7 7 0 4.349354 6.053470 2.457859 8 7 0 4.951159 7.088759 3.081984 9 7 0 2.054275 7.542687 8.479324 10 7 0 -0.391032 9.413545 15.446480 11 6 0 4.555399 6.320542 1.180819 12 6 0 5.483217 7.915044 2.169666 13 6 0 4.939558 7.173816 4.534391 14 6 0 3.539872 6.927066 5.063276 15 6 0 2.419463 8.005347 4.927434 16 6 0 1.063620 7.509042 4.595397 17 6 0 0.117081 8.359690 4.155125 18 6 0 0.345408 9.791041 4.256658 19 6 0 1.632995 10.179802 4.202752 20 6 0 2.658608 9.344402 4.365301 21 6 0 3.075563 7.577858 6.296614 22 6 0 2.296344 6.917805 7.364849 23 6 0 1.009288 5.522501 8.872379 24 6 0 1.323849 6.764992 9.351227 25 6 0 0.953320 7.318354 10.667585 26 6 0 0.295499 6.536195 11.626483 27 6 0 -0.053477 7.070184 12.856542 28 6 0 0.257717 8.404767 13.144167 29 6 0 0.917878 9.195836 12.197784 30 6 0 1.261186 8.651121 10.969456 31 6 0 -0.101673 8.963502 14.419460 32 1 0 4.187289 5.673314 0.398034 33 1 0 6.010988 8.818876 2.437520 34 1 0 0.834631 6.458229 4.722798 35 1 0 -0.486122 10.426929 4.555363 36 1 0 3.702732 8.371942 6.689554 37 1 0 0.445431 4.733713 9.348337 38 1 0 0.055872 5.499246 11.418135 39 1 0 -0.562071 6.461422 13.595421 40 1 0 1.156590 10.228243 12.427346 41 1 0 1.771929 9.254359 10.228553 42 1 0 5.326000 8.148800 4.820221 43 1 0 5.584912 6.391942 4.943707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138628 0.000000 3 F 5.944093 5.281437 0.000000 4 O 2.826275 4.926193 4.195811 0.000000 5 H 3.701063 5.051853 4.280285 0.977940 0.000000 6 N 7.612976 7.009469 3.892753 4.855252 4.168030 7 N 5.593321 5.935487 3.868824 2.772936 1.977189 8 N 5.646160 6.166972 2.860229 2.972025 2.558077 9 N 2.567002 5.627022 5.366702 4.194016 5.144402 10 N 9.353234 11.721356 12.331131 11.738828 12.701497 11 C 6.848709 6.462615 4.317243 4.051971 3.211004 12 C 6.916541 6.804051 2.896369 4.281167 3.816795 13 C 4.688262 6.136428 2.741148 2.421634 2.518698 14 C 3.349073 4.910727 2.960894 1.379202 1.911667 15 C 3.677666 3.695079 2.419856 2.480543 2.911945 16 C 3.537622 2.338464 3.597759 2.802885 3.115962 17 C 4.644168 1.341826 3.985740 4.126902 4.327820 18 C 5.576672 2.406865 3.566704 5.044921 5.287135 19 C 5.777376 3.573136 2.345608 4.841415 5.065513 20 C 5.095851 4.064026 1.349320 3.786284 4.021707 21 C 2.868058 4.865454 3.264224 2.399379 3.203673 22 C 1.743720 5.002553 4.685892 2.898316 3.849609 23 C 1.714040 5.962036 7.068929 4.493980 5.398880 24 C 2.543266 6.132663 6.680202 4.928492 5.885570 25 C 3.989081 7.155664 7.741868 6.384748 7.345210 26 C 4.700827 8.030005 9.075980 7.346948 8.293374 27 C 6.077135 9.115288 10.126978 8.682052 9.635374 28 C 6.764211 9.413968 10.020870 9.154230 10.116620 29 C 6.302436 8.691903 8.839122 8.413425 9.367151 30 C 4.986020 7.546659 7.619133 7.027851 7.980493 31 C 8.197761 10.675700 11.285244 10.585194 11.547811 32 H 7.361125 6.708151 5.274237 4.631746 3.697873 33 H 7.418471 7.315538 2.690488 4.966962 4.657385 34 H 2.936969 2.588791 4.475376 2.435079 2.754784 35 H 6.192196 2.679606 4.498736 6.012914 6.305196 36 H 3.745119 5.611347 3.076747 3.328992 4.064991 37 H 2.444163 6.549153 8.099188 5.260831 6.108007 38 H 4.422173 8.038069 9.404320 7.198137 8.111805 39 H 6.774819 9.876363 11.140255 9.474636 10.415057 40 H 7.130255 9.174017 8.990445 9.035210 9.972208 41 H 4.923404 7.132386 6.698654 6.582832 7.508792 42 H 5.270581 6.515620 2.260374 3.356439 3.554401 43 H 4.715340 6.956702 3.797953 2.586325 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613863 6.142415 0.000000 10 N 15.679923 14.229042 13.668372 7.617145 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412428 12 C 1.322247 2.198672 1.340954 7.190833 14.595414 13 C 3.609401 2.432180 1.454941 4.901369 12.349303 14 C 4.488277 2.864721 2.437908 3.775628 11.377412 15 C 4.915808 3.692303 3.264247 3.600464 10.978717 16 C 5.555784 4.181364 4.192853 4.008418 11.112567 17 C 6.123268 5.109941 5.112261 4.808212 11.351805 18 C 6.363368 5.765127 5.467644 5.079984 11.220382 19 C 5.578234 5.239263 4.671283 5.041917 11.450121 20 C 4.687254 4.162594 3.462747 4.531730 11.493372 21 C 5.775288 4.322307 3.753788 2.410081 9.955254 22 C 7.085180 5.388922 5.041845 1.300434 8.874878 23 C 9.194628 7.251485 7.177756 2.308168 7.766590 24 C 9.301624 7.561644 7.250214 1.377877 6.863510 25 C 10.628350 8.973994 8.577690 2.459860 5.388409 26 C 11.808489 10.036455 9.746228 3.743117 4.831443 27 C 13.042384 11.338043 10.981289 4.881180 3.508998 28 C 13.212694 11.681920 11.180688 5.072629 2.595989 29 C 12.179960 10.794241 10.188471 4.225074 3.509226 30 C 10.852220 9.419758 8.846982 2.838728 4.832687 31 C 14.573820 13.090447 12.553252 6.477040 1.158032 32 H 2.151788 2.100873 3.128989 8.564552 16.168058 33 H 2.153095 3.226285 2.128820 7.334005 14.511118 34 H 5.897468 4.200840 4.476119 4.095738 11.190778 35 H 7.401835 6.848978 6.548149 5.492717 10.938575 36 H 6.015826 4.868334 4.027368 2.570671 9.722530 37 H 10.054394 8.028765 8.069387 3.351701 7.732260 38 H 11.851401 9.951266 9.797030 4.099497 5.634627 39 H 13.955147 12.179236 11.887877 5.847123 3.488653 40 H 12.498370 11.270010 10.563659 4.858490 3.489132 41 H 10.072590 8.790477 8.116081 2.463604 5.650709 42 H 3.932006 3.305298 2.070184 4.945765 12.132659 43 H 4.146390 2.796535 2.086435 5.127397 12.455932 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622937 1.516485 0.000000 15 C 4.630109 4.123109 2.682686 1.560916 0.000000 16 C 5.026370 5.057850 3.890886 2.586393 1.481512 17 C 5.718679 5.738917 4.980605 3.820032 2.454176 18 C 6.263319 5.854227 5.294640 4.365499 2.817862 19 C 5.706699 4.907828 4.480993 3.867425 2.423211 20 C 4.783563 3.852570 3.153215 2.665953 1.471819 21 C 5.471938 4.789801 2.596759 1.469773 1.577297 22 C 6.610770 6.175806 3.881188 2.616044 2.671872 23 C 8.507166 8.406347 6.082105 4.783924 4.869878 24 C 8.797500 8.378411 6.036754 4.829446 4.723218 25 C 10.196535 9.648349 7.316218 6.184790 5.964132 26 C 11.282958 10.874053 8.501271 7.331741 7.179616 27 C 12.574824 12.065575 9.705634 8.582985 8.358272 28 C 12.881605 12.164923 9.877404 8.846295 8.505726 29 C 11.952924 11.092606 8.887636 7.932426 7.518644 30 C 10.587769 9.787935 7.557970 6.561077 6.185843 31 C 14.280587 13.503618 11.239732 10.244320 9.867762 32 H 1.080353 3.137429 4.463952 4.873965 5.392500 33 H 3.152731 1.080371 2.872464 4.071849 4.445284 34 H 5.138938 5.500013 4.171090 2.766598 2.224218 35 H 7.325769 6.901748 6.326230 5.358698 3.800648 36 H 5.939818 4.879372 2.758618 2.181506 2.210484 37 H 9.279990 9.329174 7.023202 5.722597 5.843354 38 H 11.212622 10.992103 8.604679 7.386553 7.348218 39 H 13.428726 13.007936 10.624392 9.478410 9.295550 40 H 12.381696 11.370602 9.270335 8.414709 7.923685 41 H 9.910422 8.972908 6.840030 5.934813 5.484632 42 H 4.145069 2.665484 1.087028 2.177605 2.912049 43 H 3.901836 3.166305 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635676 3.734950 4.063662 3.638046 2.650377 22 C 3.088532 4.138906 4.660739 4.591243 3.875164 23 C 4.716129 5.576572 6.321871 6.624567 6.135221 24 C 4.820710 5.567658 6.005743 6.185733 5.770129 25 C 6.076182 6.647993 6.898096 7.102388 6.836056 26 C 7.139510 7.692733 8.056726 8.377144 8.136035 27 C 8.347875 8.798100 9.028852 9.348903 9.199382 28 C 8.633265 8.990254 8.995402 9.219059 9.149627 29 C 7.788633 8.125563 7.983952 8.087034 8.024961 30 C 6.478581 6.915852 6.870206 6.947186 6.785889 31 C 9.999278 10.284406 10.206236 10.434059 10.433136 32 H 5.544824 6.156212 6.826764 6.427188 5.617203 33 H 5.554147 6.156229 6.029358 4.912737 3.902687 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477787 4.390942 4.382289 3.706259 2.727274 37 H 5.538506 6.342316 7.177170 7.585990 7.140536 38 H 7.183633 7.806228 8.354047 8.743951 8.444047 39 H 9.205477 9.653178 9.956022 10.337645 10.192127 40 H 8.291087 8.544103 8.222488 8.238522 8.248260 41 H 5.939720 6.358103 6.163320 6.098034 5.930600 42 H 4.315984 5.255442 5.274548 4.259640 2.958276 43 H 4.670259 5.864390 6.283177 5.523998 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368220 0.000000 25 C 4.865865 3.587787 2.539878 1.475229 0.000000 26 C 6.100928 4.723402 3.020291 2.507318 1.401423 27 C 7.285690 5.975246 4.404355 3.778545 2.422140 28 C 7.450706 6.306153 5.207733 4.267539 2.792421 29 C 6.488241 5.517867 4.955811 3.765197 2.422335 30 C 5.126335 4.131480 3.774844 2.485976 1.400777 31 C 8.831504 7.726764 6.621542 5.705484 4.230377 32 H 6.297338 7.325364 9.051904 9.463124 10.891666 33 H 5.004942 6.456874 8.791502 8.601572 9.775763 34 H 2.958419 3.054218 4.257360 4.664310 6.007861 35 H 4.882086 5.286708 6.702708 6.299690 7.006747 36 H 1.085501 2.132713 4.487613 3.914827 4.949145 37 H 4.931508 3.482867 1.080120 2.213080 2.945969 38 H 6.298345 4.843671 2.718532 2.735323 2.162843 39 H 8.231124 6.870142 5.065359 4.654249 3.406313 40 H 6.949308 6.155234 5.899449 4.635148 3.406690 41 H 4.468810 3.733001 4.043216 2.677205 2.147321 42 H 2.751395 4.143585 6.476992 6.201786 7.348580 43 H 3.087650 4.117419 6.093170 6.141828 7.421095 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437956 2.455464 3.722565 32 H 11.915061 13.234416 13.614929 12.740931 11.365931 33 H 11.059588 12.181612 12.161574 11.015654 9.766406 34 H 6.925143 8.204938 8.662638 7.960958 6.634114 35 H 8.108605 8.964625 8.854942 7.867237 6.880929 36 H 6.273154 7.337262 7.316504 6.226942 4.935245 37 H 2.908844 4.244467 5.283956 5.315365 4.317357 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148892 1.084067 2.156912 3.408908 3.874886 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874153 3.393442 2.147254 1.083371 42 H 8.615778 9.730603 9.748901 8.657729 7.388378 43 H 8.523978 9.739835 9.983887 9.069987 7.752944 31 32 33 34 35 31 C 0.000000 32 H 15.027339 0.000000 33 H 13.451856 4.168926 0.000000 34 H 10.058743 5.528109 6.131054 0.000000 35 H 9.979470 7.856272 7.020223 4.186049 0.000000 36 H 8.635675 6.862989 4.858764 3.969437 5.130716 37 H 6.626215 9.746399 9.768489 4.951873 7.500208 38 H 4.586266 11.770367 11.275407 6.808352 8.466019 39 H 2.674211 14.048081 13.162881 8.981884 9.871863 40 H 2.674195 13.215024 11.195897 8.583515 8.044010 41 H 4.599857 10.737642 8.880285 6.245816 6.217620 42 H 11.057520 5.194270 2.568166 4.799992 6.248263 43 H 11.346367 4.809670 3.514615 4.755877 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626571 2.240951 0.000000 39 H 8.338442 4.694440 2.459311 0.000000 40 H 6.546063 6.338447 4.959184 4.301992 0.000000 41 H 4.126884 4.792768 4.296607 4.958211 2.482294 42 H 2.485799 7.482420 8.850246 10.701437 8.920561 43 H 3.242064 6.968842 8.560689 10.613311 9.504319 41 42 43 41 H 0.000000 42 H 6.565343 0.000000 43 H 7.117715 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054660633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000044 0.000031 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 3286 2612. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374055 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000177 -0.000000971 2 9 0.000000272 0.000001382 -0.000000066 3 9 0.000000127 0.000001250 0.000001043 4 8 0.000000110 0.000000765 -0.000001089 5 1 0.000000122 0.000001269 -0.000000592 6 7 0.000000501 0.000002618 -0.000000184 7 7 0.000000380 0.000001992 -0.000000490 8 7 0.000000152 0.000001476 -0.000000246 9 7 -0.000000050 -0.000000506 -0.000000101 10 7 -0.000000532 -0.000003715 0.000000540 11 6 0.000000259 0.000002360 -0.000000132 12 6 0.000000301 0.000001974 0.000000659 13 6 0.000000098 0.000001006 -0.000000052 14 6 0.000000152 0.000000783 -0.000000160 15 6 0.000000311 0.000000819 0.000000203 16 6 -0.000000017 0.000001140 -0.000000144 17 6 0.000000152 0.000001523 0.000000228 18 6 0.000000140 0.000001096 0.000000917 19 6 0.000000056 0.000001373 0.000001059 20 6 0.000000525 0.000001040 0.000000880 21 6 0.000000046 0.000000189 0.000000070 22 6 -0.000000076 -0.000000214 -0.000000257 23 6 -0.000000178 -0.000000965 -0.000001156 24 6 -0.000000144 -0.000001108 -0.000000430 25 6 -0.000000259 -0.000001507 -0.000000135 26 6 -0.000000396 -0.000002096 -0.000000663 27 6 -0.000000570 -0.000002694 -0.000000363 28 6 -0.000000358 -0.000002914 -0.000000046 29 6 -0.000000146 -0.000002081 0.000000556 30 6 -0.000000179 -0.000001904 0.000000307 31 6 -0.000000585 -0.000003000 0.000001003 32 1 0.000000358 0.000002834 -0.000000708 33 1 0.000000361 0.000001874 0.000000818 34 1 0.000000123 0.000000945 -0.000000578 35 1 0.000000365 0.000001026 0.000000995 36 1 0.000000023 0.000000062 0.000000425 37 1 -0.000000235 -0.000000984 -0.000001389 38 1 -0.000000388 -0.000001872 -0.000001050 39 1 -0.000000510 -0.000002835 -0.000000680 40 1 -0.000000283 -0.000002394 0.000001122 41 1 -0.000000142 -0.000001444 0.000000704 42 1 0.000000182 0.000000839 0.000000441 43 1 0.000000077 0.000000775 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000085 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 131 145 146 153 169 178 179 181 185 187 190 192 196 DE= -1.77D-11 DEPred=-3.40D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- -0.15978 0.00000 0.00122 0.00185 0.00240 Eigenvalues --- 0.00443 0.00763 0.00862 0.01324 0.01359 Eigenvalues --- 0.01687 0.01749 0.01816 0.01835 0.01872 Eigenvalues --- 0.01942 0.01992 0.02075 0.02130 0.02163 Eigenvalues --- 0.02181 0.02187 0.02207 0.02214 0.02268 Eigenvalues --- 0.02356 0.02447 0.02505 0.02709 0.02835 Eigenvalues --- 0.02964 0.03153 0.03687 0.04371 0.05418 Eigenvalues --- 0.05482 0.05841 0.06206 0.06469 0.06597 Eigenvalues --- 0.07301 0.07648 0.08016 0.09014 0.10332 Eigenvalues --- 0.11646 0.13239 0.13544 0.14409 0.14778 Eigenvalues --- 0.15344 0.15725 0.15878 0.16005 0.16048 Eigenvalues --- 0.16144 0.16216 0.16875 0.17115 0.19586 Eigenvalues --- 0.20717 0.21180 0.22086 0.22168 0.23031 Eigenvalues --- 0.23353 0.23676 0.24189 0.24616 0.25039 Eigenvalues --- 0.25096 0.25354 0.25907 0.26837 0.27455 Eigenvalues --- 0.28427 0.29156 0.30005 0.30610 0.32189 Eigenvalues --- 0.32281 0.32507 0.33454 0.34090 0.34450 Eigenvalues --- 0.34755 0.34925 0.35175 0.35229 0.35391 Eigenvalues --- 0.35457 0.35501 0.35584 0.35868 0.35980 Eigenvalues --- 0.36164 0.36710 0.37509 0.39496 0.40258 Eigenvalues --- 0.41655 0.42788 0.43763 0.45723 0.45803 Eigenvalues --- 0.46719 0.47420 0.48113 0.48974 0.49315 Eigenvalues --- 0.50770 0.51377 0.51796 0.52373 0.53314 Eigenvalues --- 0.54500 0.55903 0.56981 0.60422 0.63584 Eigenvalues --- 0.66675 1.10305 1.33542 Eigenvalue 2 is 2.96D-13 Eigenvector: D88 D87 D86 D85 D76 1 -0.42450 -0.40540 -0.38163 -0.36253 -0.17427 D75 D20 D22 D78 D21 1 -0.16764 -0.16617 -0.15934 -0.15827 -0.15761 Use linear search instead of GDIIS. RFO step: Lambda=-1.59775964D-01 EMin=-1.59775959D-01 I= 1 Eig= -1.60D-01 Dot1= -3.88D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.88D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.01D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02533258 RMS(Int)= 0.00013518 Iteration 2 RMS(Cart)= 0.00038379 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00126 0.00126 3.29641 R2 3.23907 -0.00000 0.00000 0.00447 0.00447 3.24354 R3 2.53568 -0.00000 0.00000 0.01577 0.01577 2.55145 R4 2.54985 -0.00000 0.00000 -0.02611 -0.02611 2.52374 R5 1.84804 -0.00000 0.00000 -0.00029 -0.00029 1.84775 R6 2.60631 0.00000 0.00000 -0.01683 -0.01683 2.58948 R7 2.56106 0.00000 0.00000 -0.00181 -0.00181 2.55925 R8 2.49868 0.00000 0.00000 -0.00297 -0.00297 2.49571 R9 2.55185 -0.00000 0.00000 0.00060 0.00060 2.55245 R10 2.49602 -0.00000 0.00000 0.00015 0.00015 2.49617 R11 2.53404 -0.00000 0.00000 -0.00543 -0.00542 2.52861 R12 2.74944 -0.00000 0.00000 -0.00069 -0.00069 2.74875 R13 2.45746 -0.00000 0.00000 -0.00170 -0.00170 2.45576 R14 2.60381 0.00000 0.00000 -0.00613 -0.00612 2.59769 R15 2.18836 -0.00000 0.00000 -0.00508 -0.00508 2.18329 R16 2.04157 -0.00000 0.00000 0.00102 0.00102 2.04259 R17 2.04160 0.00000 0.00000 0.00289 0.00289 2.04449 R18 2.86574 -0.00000 0.00000 -0.00307 -0.00307 2.86267 R19 2.05419 0.00000 0.00000 -0.00100 -0.00100 2.05319 R20 2.06608 -0.00000 0.00000 0.00689 0.00689 2.07297 R21 2.94970 0.00000 0.00000 0.00456 0.00452 2.95422 R22 2.77747 -0.00000 0.00000 0.01401 0.01399 2.79146 R23 2.79965 0.00000 0.00000 -0.00966 -0.00967 2.78998 R24 2.78133 0.00000 0.00000 -0.03321 -0.03316 2.74818 R25 2.98066 -0.00000 0.00000 0.00728 0.00734 2.98800 R26 2.54474 -0.00000 0.00000 -0.00430 -0.00436 2.54038 R27 2.04656 0.00000 0.00000 -0.00447 -0.00447 2.04209 R28 2.74577 -0.00000 0.00000 0.00647 0.00643 2.75220 R29 2.54372 0.00000 0.00000 0.02000 0.02000 2.56372 R30 2.05713 -0.00000 0.00000 0.01022 0.01022 2.06735 R31 2.51852 0.00000 0.00000 -0.01423 -0.01418 2.50433 R32 2.79269 -0.00000 0.00000 0.00051 0.00051 2.79321 R33 2.05130 -0.00000 0.00000 -0.00343 -0.00343 2.04787 R34 2.58556 0.00000 0.00000 0.00155 0.00155 2.58711 R35 2.04113 -0.00000 0.00000 0.00493 0.00493 2.04606 R36 2.78778 0.00000 0.00000 -0.00639 -0.00639 2.78139 R37 2.64831 0.00000 0.00000 -0.00852 -0.00852 2.63978 R38 2.64708 -0.00000 0.00000 -0.00787 -0.00788 2.63921 R39 2.61846 0.00000 0.00000 0.00992 0.00992 2.62838 R40 2.04937 -0.00000 0.00000 -0.00181 -0.00181 2.04756 R41 2.64608 0.00000 0.00000 0.01062 0.01062 2.65670 R42 2.04859 -0.00000 0.00000 0.00384 0.00384 2.05243 R43 2.64376 0.00000 0.00000 0.01865 0.01865 2.66241 R44 2.71734 0.00000 0.00000 0.04490 0.04490 2.76224 R45 2.62078 0.00000 0.00000 0.00605 0.00605 2.62682 R46 2.04889 0.00000 0.00000 0.00235 0.00235 2.05124 R47 2.04727 0.00000 0.00000 0.00243 0.00243 2.04971 A1 1.55365 -0.00000 0.00000 0.00160 0.00159 1.55524 A2 1.87030 0.00000 0.00000 -0.00783 -0.00783 1.86248 A3 1.79478 -0.00000 0.00000 0.00029 0.00028 1.79506 A4 1.79499 -0.00000 0.00000 -0.00711 -0.00710 1.78789 A5 1.91218 0.00000 0.00000 0.00630 0.00630 1.91848 A6 2.09745 -0.00000 0.00000 -0.00035 -0.00036 2.09710 A7 2.27353 -0.00000 0.00000 -0.00600 -0.00601 2.26752 A8 1.94955 -0.00000 0.00000 0.00613 0.00614 1.95569 A9 1.99859 0.00000 0.00000 0.00308 0.00308 2.00168 A10 2.15961 -0.00000 0.00000 -0.00531 -0.00531 2.15430 A11 2.12498 -0.00000 0.00000 0.00223 0.00222 2.12720 A12 1.92421 -0.00000 0.00000 -0.00258 -0.00258 1.92163 A13 2.21695 0.00000 0.00000 0.00353 0.00353 2.22048 A14 2.14201 -0.00000 0.00000 -0.00098 -0.00098 2.14102 A15 1.92410 -0.00000 0.00000 -0.00723 -0.00722 1.91688 A16 1.88819 -0.00000 0.00000 -0.00227 -0.00226 1.88593 A17 1.90415 0.00000 0.00000 -0.00231 -0.00229 1.90185 A18 1.96314 0.00000 0.00000 0.00577 0.00575 1.96889 A19 1.87327 -0.00000 0.00000 0.00725 0.00723 1.88049 A20 1.91043 -0.00000 0.00000 -0.00138 -0.00142 1.90901 A21 1.97949 0.00000 0.00000 0.00108 0.00108 1.98056 A22 2.00579 -0.00000 0.00000 0.01422 0.01425 2.02004 A23 2.00202 -0.00000 0.00000 -0.00475 -0.00473 1.99728 A24 2.11736 0.00000 0.00000 -0.01351 -0.01350 2.10386 A25 2.10852 0.00000 0.00000 0.00306 0.00306 2.11158 A26 2.03196 0.00000 0.00000 -0.00669 -0.00670 2.02526 A27 2.14730 0.00000 0.00000 0.00197 0.00193 2.14923 A28 1.94753 -0.00000 0.00000 0.00312 0.00316 1.95069 A29 2.07651 -0.00000 0.00000 -0.01318 -0.01322 2.06330 A30 2.10660 0.00000 0.00000 0.01022 0.01023 2.11683 A31 2.10010 0.00000 0.00000 -0.00374 -0.00380 2.09630 A32 2.08539 -0.00000 0.00000 0.00697 0.00700 2.09240 A33 2.09759 -0.00000 0.00000 -0.00323 -0.00319 2.09439 A34 2.10968 -0.00000 0.00000 -0.00145 -0.00141 2.10827 A35 2.07426 0.00000 0.00000 0.00068 0.00072 2.07498 A36 2.08172 0.00000 0.00000 0.00194 0.00184 2.08356 A37 2.01753 0.00000 0.00000 0.00273 0.00265 2.02018 A38 2.06528 -0.00000 0.00000 0.00036 0.00038 2.06566 A39 2.18090 -0.00000 0.00000 -0.00510 -0.00509 2.17581 A40 2.15339 -0.00000 0.00000 -0.02162 -0.02157 2.13182 A41 2.06065 0.00000 0.00000 -0.00624 -0.00628 2.05438 A42 2.12901 0.00000 0.00000 -0.01680 -0.01684 2.11217 A43 2.08499 -0.00000 0.00000 0.02394 0.02400 2.10898 A44 2.18385 0.00000 0.00000 0.00378 0.00374 2.18759 A45 2.03214 -0.00000 0.00000 0.00295 0.00294 2.03508 A46 2.12844 -0.00000 0.00000 0.01863 0.01862 2.14706 A47 1.93509 0.00000 0.00000 -0.01023 -0.01019 1.92490 A48 1.94950 0.00000 0.00000 -0.00848 -0.00844 1.94105 A49 1.99286 0.00000 0.00000 -0.00458 -0.00459 1.98827 A50 2.19238 -0.00000 0.00000 0.00948 0.00947 2.20185 A51 2.09787 -0.00000 0.00000 -0.00480 -0.00482 2.09306 A52 1.93215 0.00000 0.00000 -0.00313 -0.00314 1.92901 A53 2.10001 0.00000 0.00000 -0.00861 -0.00861 2.09140 A54 2.25102 -0.00000 0.00000 0.01174 0.01175 2.26277 A55 1.99650 0.00000 0.00000 -0.00012 -0.00014 1.99636 A56 2.07839 -0.00000 0.00000 0.00004 0.00001 2.07840 A57 2.20828 0.00000 0.00000 0.00002 -0.00001 2.20827 A58 2.11658 0.00000 0.00000 -0.00596 -0.00596 2.11063 A59 2.08746 -0.00000 0.00000 0.00153 0.00153 2.08899 A60 2.07914 0.00000 0.00000 0.00442 0.00441 2.08354 A61 2.10661 0.00000 0.00000 0.00373 0.00372 2.11034 A62 2.10125 0.00000 0.00000 -0.00120 -0.00120 2.10005 A63 2.07531 -0.00000 0.00000 -0.00253 -0.00252 2.07279 A64 2.08711 -0.00000 0.00000 -0.00495 -0.00495 2.08217 A65 2.10227 0.00000 0.00000 0.00840 0.00840 2.11067 A66 2.09380 -0.00000 0.00000 -0.00347 -0.00347 2.09033 A67 2.10001 -0.00000 0.00000 -0.00182 -0.00181 2.09820 A68 2.09090 0.00000 0.00000 0.00282 0.00282 2.09372 A69 2.09228 -0.00000 0.00000 -0.00100 -0.00101 2.09127 A70 2.08732 -0.00000 0.00000 -0.00512 -0.00511 2.08220 A71 2.09334 0.00000 0.00000 -0.00347 -0.00348 2.08986 A72 2.10252 0.00000 0.00000 0.00859 0.00859 2.11111 A73 2.10617 0.00000 0.00000 0.00371 0.00370 2.10987 A74 2.07832 -0.00000 0.00000 0.00624 0.00624 2.08456 A75 2.09869 -0.00000 0.00000 -0.00996 -0.00997 2.08872 A76 3.14168 -0.00000 0.00000 0.00130 0.00130 3.14298 A77 3.14163 -0.00000 0.00000 -0.01306 -0.01306 3.12857 D1 0.00861 0.00000 0.00000 0.00688 0.00689 0.01549 D2 3.13765 0.00000 0.00000 0.01680 0.01683 -3.12870 D3 -0.00905 -0.00000 0.00000 -0.00811 -0.00811 -0.01717 D4 3.13170 -0.00000 0.00000 -0.00618 -0.00621 3.12549 D5 -0.89806 0.00000 0.00000 0.00774 0.00772 -0.89034 D6 1.64437 0.00000 0.00000 0.00532 0.00537 1.64974 D7 2.86392 -0.00000 0.00000 0.00740 0.00737 2.87129 D8 -0.00674 -0.00000 0.00000 -0.00172 -0.00171 -0.00845 D9 3.13457 -0.00000 0.00000 0.00351 0.00350 3.13806 D10 0.00551 0.00000 0.00000 0.00215 0.00214 0.00765 D11 -3.13134 0.00000 0.00000 0.00781 0.00782 -3.12353 D12 -0.00130 -0.00000 0.00000 0.00085 0.00086 -0.00044 D13 3.13373 -0.00000 0.00000 -0.00503 -0.00505 3.12868 D14 0.00508 0.00000 0.00000 0.00055 0.00054 0.00562 D15 -3.13623 0.00000 0.00000 -0.00456 -0.00457 -3.14081 D16 -0.00283 0.00000 0.00000 -0.00199 -0.00199 -0.00482 D17 3.13427 0.00000 0.00000 -0.00735 -0.00735 3.12692 D18 -3.13699 0.00000 0.00000 0.00464 0.00464 -3.13235 D19 0.00010 0.00000 0.00000 -0.00072 -0.00072 -0.00061 D20 -0.82764 0.00000 0.00000 0.01219 0.01219 -0.81545 D21 -2.98091 0.00000 0.00000 0.01112 0.01111 -2.96981 D22 1.22530 0.00000 0.00000 0.01540 0.01540 1.24070 D23 2.30585 0.00000 0.00000 0.00499 0.00500 2.31085 D24 0.15258 -0.00000 0.00000 0.00392 0.00392 0.15649 D25 -1.92439 -0.00000 0.00000 0.00820 0.00821 -1.91618 D26 -0.00557 -0.00000 0.00000 -0.00360 -0.00361 -0.00919 D27 -3.13537 -0.00000 0.00000 -0.01305 -0.01299 3.13483 D28 -0.00170 0.00000 0.00000 -0.00293 -0.00292 -0.00462 D29 -3.13784 0.00000 0.00000 0.00926 0.00926 -3.12858 D30 1.20781 0.00000 0.00000 0.00615 0.00615 1.21395 D31 -1.29198 0.00000 0.00000 -0.00228 -0.00230 -1.29428 D32 -2.59606 0.00000 0.00000 0.00339 0.00341 -2.59265 D33 -2.96639 -0.00000 0.00000 0.00208 0.00207 -2.96432 D34 0.81701 -0.00000 0.00000 -0.00635 -0.00638 0.81063 D35 -0.48707 -0.00000 0.00000 -0.00067 -0.00067 -0.48774 D36 -0.86412 0.00000 0.00000 0.00868 0.00869 -0.85542 D37 2.91928 0.00000 0.00000 0.00024 0.00024 2.91953 D38 1.61520 0.00000 0.00000 0.00592 0.00595 1.62116 D39 -0.03992 0.00000 0.00000 0.00018 0.00019 -0.03973 D40 -2.56012 0.00000 0.00000 0.00219 0.00218 -2.55794 D41 2.45096 0.00000 0.00000 0.00409 0.00408 2.45504 D42 -0.06924 0.00000 0.00000 0.00610 0.00607 -0.06317 D43 0.07406 -0.00000 0.00000 0.00268 0.00269 0.07675 D44 2.66947 -0.00000 0.00000 -0.00364 -0.00364 2.66583 D45 -2.39735 -0.00000 0.00000 0.00337 0.00338 -2.39397 D46 0.19806 -0.00000 0.00000 -0.00294 -0.00295 0.19511 D47 -2.87008 -0.00000 0.00000 0.00013 0.00015 -2.86993 D48 0.28659 -0.00000 0.00000 -0.00019 -0.00017 0.28642 D49 -0.28107 0.00000 0.00000 -0.00157 -0.00156 -0.28263 D50 2.87561 0.00000 0.00000 -0.00189 -0.00189 2.87372 D51 2.29942 -0.00000 0.00000 0.00254 0.00254 2.30196 D52 -0.82709 -0.00000 0.00000 0.00222 0.00222 -0.82487 D53 0.06214 0.00000 0.00000 -0.00852 -0.00854 0.05359 D54 3.06653 -0.00000 0.00000 -0.00270 -0.00268 3.06386 D55 -2.48426 -0.00000 0.00000 -0.00353 -0.00355 -2.48781 D56 0.52014 -0.00000 0.00000 0.00229 0.00232 0.52245 D57 1.22942 0.00000 0.00000 0.00086 0.00084 1.23026 D58 -2.04937 -0.00000 0.00000 0.00669 0.00671 -2.04266 D59 -0.20650 -0.00000 0.00000 0.00227 0.00226 -0.20424 D60 -2.55851 -0.00000 0.00000 0.00759 0.00761 -2.55090 D61 2.32194 -0.00000 0.00000 0.00346 0.00343 2.32537 D62 -0.03007 -0.00000 0.00000 0.00879 0.00879 -0.02128 D63 3.13396 -0.00000 0.00000 0.00496 0.00496 3.13892 D64 -0.21001 -0.00000 0.00000 0.01175 0.01176 -0.19824 D65 -0.02282 -0.00000 0.00000 0.00537 0.00537 -0.01745 D66 2.91640 -0.00000 0.00000 0.01216 0.01218 2.92858 D67 -2.83375 -0.00000 0.00000 -0.00902 -0.00903 -2.84278 D68 0.50801 -0.00000 0.00000 0.00180 0.00179 0.50980 D69 0.50609 -0.00000 0.00000 -0.01542 -0.01545 0.49063 D70 -2.43534 -0.00000 0.00000 -0.00460 -0.00463 -2.43997 D71 -0.27035 -0.00000 0.00000 0.00874 0.00867 -0.26168 D72 2.65605 0.00000 0.00000 -0.00210 -0.00213 2.65392 D73 2.74673 -0.00000 0.00000 0.00466 0.00461 2.75135 D74 -0.25209 0.00000 0.00000 -0.00243 -0.00245 -0.25455 D75 -0.11268 -0.00000 0.00000 -0.01599 -0.01601 -0.12869 D76 3.01567 0.00000 0.00000 -0.00551 -0.00551 3.01016 D77 1.20688 -0.00000 0.00000 -0.00686 -0.00685 1.20003 D78 -1.94795 0.00000 0.00000 0.00362 0.00365 -1.94431 D79 -2.72999 -0.00000 0.00000 -0.01278 -0.01279 -2.74278 D80 0.39837 -0.00000 0.00000 -0.00230 -0.00229 0.39607 D81 0.00814 0.00000 0.00000 0.00806 0.00805 0.01619 D82 -3.13938 -0.00000 0.00000 -0.00520 -0.00520 3.13860 D83 -3.13252 0.00000 0.00000 0.00593 0.00591 -3.12661 D84 0.00314 -0.00000 0.00000 -0.00733 -0.00734 -0.00420 D85 -3.06046 -0.00000 0.00000 -0.01535 -0.01534 -3.07580 D86 0.08245 -0.00000 0.00000 -0.00884 -0.00885 0.07360 D87 0.08731 -0.00000 0.00000 -0.00153 -0.00153 0.08578 D88 -3.05296 -0.00000 0.00000 0.00498 0.00496 -3.04800 D89 -3.13546 0.00000 0.00000 0.01316 0.01316 -3.12230 D90 0.01174 0.00000 0.00000 0.01207 0.01207 0.02381 D91 0.00482 0.00000 0.00000 0.00668 0.00669 0.01151 D92 -3.13117 -0.00000 0.00000 0.00559 0.00560 -3.12557 D93 3.13656 -0.00000 0.00000 -0.01197 -0.01199 3.12457 D94 -0.00393 -0.00000 0.00000 -0.00463 -0.00462 -0.00855 D95 -0.00374 0.00000 0.00000 -0.00559 -0.00559 -0.00933 D96 3.13895 -0.00000 0.00000 0.00174 0.00178 3.14073 D97 -0.00245 -0.00000 0.00000 -0.00474 -0.00474 -0.00720 D98 -3.14136 -0.00000 0.00000 -0.00012 -0.00010 -3.14146 D99 3.13361 0.00000 0.00000 -0.00366 -0.00366 3.12995 D100 -0.00530 0.00000 0.00000 0.00097 0.00098 -0.00432 D101 -0.00103 0.00000 0.00000 0.00169 0.00169 0.00066 D102 -3.14106 0.00000 0.00000 -0.00126 -0.00127 3.14086 D103 3.13789 0.00000 0.00000 -0.00290 -0.00288 3.13501 D104 -0.00214 -0.00000 0.00000 -0.00585 -0.00584 -0.00798 D105 0.00208 0.00000 0.00000 -0.00063 -0.00063 0.00145 D106 -3.14067 0.00000 0.00000 -0.00401 -0.00400 3.13852 D107 -3.14108 0.00000 0.00000 0.00233 0.00232 -3.13875 D108 -0.00064 0.00000 0.00000 -0.00105 -0.00104 -0.00168 D109 0.00033 -0.00000 0.00000 0.00261 0.00259 0.00293 D110 3.14081 -0.00000 0.00000 -0.00480 -0.00478 3.13603 D111 -3.14009 -0.00000 0.00000 0.00601 0.00601 -3.13409 D112 0.00038 0.00000 0.00000 -0.00140 -0.00137 -0.00099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.113271 0.000006 NO RMS Displacement 0.025439 0.000004 NO Predicted change in Energy=-1.248408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.653608 5.272625 7.314604 2 9 0 -1.103934 7.914020 3.854676 3 9 0 3.888392 9.589019 3.902198 4 8 0 3.137876 5.616964 4.901907 5 1 0 3.288135 5.386532 3.963614 6 7 0 5.215502 7.489732 0.948163 7 7 0 4.323898 6.069106 2.451543 8 7 0 4.936679 7.099360 3.074006 9 7 0 2.071160 7.512526 8.488662 10 7 0 -0.450973 9.464351 15.430959 11 6 0 4.516116 6.352560 1.175798 12 6 0 5.457343 7.934920 2.167796 13 6 0 4.941024 7.177160 4.526493 14 6 0 3.547374 6.915136 5.059300 15 6 0 2.429679 8.000253 4.928117 16 6 0 1.078989 7.502977 4.599337 17 6 0 0.134835 8.354265 4.162239 18 6 0 0.369731 9.788832 4.251356 19 6 0 1.668582 10.177537 4.202125 20 6 0 2.667201 9.323242 4.372969 21 6 0 3.075043 7.558444 6.302325 22 6 0 2.308262 6.888428 7.373730 23 6 0 1.012842 5.503407 8.890105 24 6 0 1.340875 6.744999 9.364570 25 6 0 0.970225 7.309005 10.672565 26 6 0 0.296773 6.537276 11.622440 27 6 0 -0.073490 7.077337 12.849546 28 6 0 0.244573 8.416461 13.135971 29 6 0 0.930488 9.200795 12.187655 30 6 0 1.286509 8.636852 10.968036 31 6 0 -0.138427 8.999021 14.420708 32 1 0 4.142696 5.715067 0.386818 33 1 0 5.984172 8.839244 2.441938 34 1 0 0.845971 6.455115 4.723608 35 1 0 -0.461956 10.433943 4.549614 36 1 0 3.691982 8.355149 6.701100 37 1 0 0.441043 4.713140 9.360028 38 1 0 0.056940 5.501169 11.415128 39 1 0 -0.597000 6.477563 13.588345 40 1 0 1.169624 10.234730 12.415779 41 1 0 1.810124 9.236693 10.231488 42 1 0 5.323767 8.153608 4.810286 43 1 0 5.602747 6.397439 4.923354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.152873 0.000000 3 F 5.938858 5.266042 0.000000 4 O 2.853546 4.936204 4.164122 0.000000 5 H 3.730119 5.068563 4.245583 0.977789 0.000000 6 N 7.624580 6.968724 3.859345 4.843127 4.151040 7 N 5.604837 5.902021 3.831952 2.759595 1.955779 8 N 5.665526 6.145089 2.825457 2.962163 2.538283 9 N 2.563186 5.631718 5.352552 4.194741 5.145575 10 N 9.374170 11.697872 12.319008 11.770436 12.732225 11 C 6.858946 6.418684 4.278079 4.040363 3.195789 12 C 6.931511 6.774684 2.864576 4.269450 3.797987 13 C 4.712528 6.126648 2.704596 2.413812 2.501045 14 C 3.372030 4.907500 2.933399 1.370296 1.898516 15 C 3.706421 3.694067 2.388416 2.486422 2.915261 16 C 3.560524 2.342782 3.567958 2.808489 3.124710 17 C 4.662680 1.350170 3.959979 4.130156 4.334766 18 C 5.606064 2.417429 3.541584 5.048795 5.289624 19 C 5.809123 3.595980 2.316003 4.842246 5.062961 20 C 5.107649 4.059063 1.335504 3.773302 4.006347 21 C 2.875788 4.856055 3.247365 2.394674 3.198778 22 C 1.744387 5.007860 4.673493 2.900826 3.852887 23 C 1.716405 5.970539 7.059761 4.520441 5.427793 24 C 2.543236 6.140246 6.664518 4.941360 5.899795 25 C 3.986197 7.152048 7.716997 6.392356 7.353818 26 C 4.690181 8.012213 9.045164 7.354210 8.302413 27 C 6.072515 9.092279 10.102480 8.695432 9.649826 28 C 6.764422 9.392196 9.995743 9.165598 10.127975 29 C 6.300798 8.673707 8.806175 8.414186 9.367068 30 C 4.979996 7.539004 7.589630 7.024614 7.977030 31 C 8.221565 10.665386 11.278405 10.619795 11.581978 32 H 7.374655 6.662474 5.237373 4.626588 3.692110 33 H 7.430843 7.286502 2.662107 4.953376 4.637384 34 H 2.960374 2.585649 4.444367 2.446858 2.771935 35 H 6.225752 2.691670 4.478680 6.023802 6.315294 36 H 3.746106 5.594420 3.065104 3.322918 4.058276 37 H 2.442765 6.552975 8.089890 5.288162 6.138459 38 H 4.406346 8.020593 9.372015 7.206083 8.122736 39 H 6.773252 9.852142 11.118514 9.494427 10.436478 40 H 7.132933 9.156815 8.960453 9.036374 9.971570 41 H 4.924078 7.134768 6.671075 6.577978 7.502966 42 H 5.295445 6.502764 2.223810 3.349787 3.537988 43 H 4.751734 6.958567 3.764034 2.585573 2.701937 6 7 8 9 10 6 N 0.000000 7 N 2.252396 0.000000 8 N 2.179299 1.350698 0.000000 9 N 8.169855 6.603416 6.140065 0.000000 10 N 15.676716 14.240517 13.686280 7.639781 0.000000 11 C 1.354296 1.320916 2.082734 7.797520 15.413138 12 C 1.320675 2.201470 1.338084 7.183175 14.599960 13 C 3.602427 2.431881 1.454575 4.903813 12.377894 14 C 4.473730 2.849413 2.430123 3.781085 11.404235 15 C 4.884821 3.667535 3.245671 3.611633 10.988695 16 C 5.517426 4.147101 4.167891 4.013894 11.113586 17 C 6.073786 5.069190 5.081018 4.814127 11.338409 18 C 6.299083 5.719364 5.429219 5.102077 11.214382 19 C 5.513004 5.195618 4.629069 5.063472 11.449360 20 C 4.645955 4.126249 3.432708 4.535734 11.490085 21 C 5.766571 4.313502 3.754796 2.406233 9.969816 22 C 7.078243 5.381636 5.043877 1.299535 8.897623 23 C 9.202297 7.262106 7.195176 2.306025 7.785538 24 C 9.295335 7.559444 7.254417 1.374637 6.885251 25 C 10.612212 8.964914 8.574078 2.454162 5.413652 26 C 11.791575 10.027077 9.742709 3.730968 4.861246 27 C 13.030212 11.334550 10.984692 4.879162 3.536103 28 C 13.195136 11.675100 11.180060 5.074544 2.617027 29 C 12.149702 10.775648 10.174683 4.223024 3.535098 30 C 10.823618 9.399452 8.831949 2.833210 4.860173 31 C 14.575732 13.105635 12.574301 6.502392 1.155346 32 H 2.148362 2.102681 3.125326 8.553479 16.170501 33 H 2.154854 3.229592 2.126958 7.323573 14.509188 34 H 5.866619 4.172201 4.457592 4.098150 11.197541 35 H 7.339779 6.808679 6.514762 5.519733 10.924464 36 H 6.013845 4.866626 4.035106 2.555867 9.726503 37 H 10.063022 8.040049 8.088193 3.354568 7.760535 38 H 11.837336 9.943609 9.794916 4.082505 5.664953 39 H 13.949332 12.182383 11.897880 5.847819 3.512471 40 H 12.466369 11.251128 10.549406 4.862655 3.508722 41 H 10.041344 8.768136 8.097720 2.465427 5.674406 42 H 3.920261 3.302810 2.067835 4.951858 12.159950 43 H 4.140677 2.802340 2.087205 5.140715 12.508527 11 12 13 14 15 11 C 0.000000 12 C 2.091371 0.000000 13 C 3.476732 2.530659 0.000000 14 C 4.041849 3.612303 1.514860 0.000000 15 C 4.598697 4.097607 2.673133 1.563308 0.000000 16 C 4.985772 5.026823 3.876439 2.578769 1.476396 17 C 5.667564 5.699363 4.961624 3.810675 2.445037 18 C 6.201575 5.801897 5.271931 4.359853 2.810766 19 C 5.647792 4.850004 4.451557 3.861072 2.418037 20 C 4.739762 3.817737 3.130417 2.654191 1.454272 21 C 5.460049 4.786587 2.604006 1.477178 1.581182 22 C 6.601222 6.173621 3.888645 2.625395 2.689223 23 C 8.514959 8.417557 6.105176 4.805403 4.892751 24 C 8.791595 8.375844 6.046059 4.840757 4.737432 25 C 10.182177 9.636239 7.318390 6.189150 5.967119 26 C 11.268065 10.861637 8.504762 7.333756 7.176597 27 C 12.564481 12.059243 9.717435 8.592142 8.358628 28 C 12.866682 12.153423 9.885122 8.854099 8.503927 29 C 11.926029 11.067630 8.881042 7.930055 7.509312 30 C 10.561073 9.763850 7.548487 6.556598 6.180025 31 C 14.286223 13.512172 11.270115 10.274418 9.884432 32 H 1.080893 3.134953 4.462281 4.860727 5.364690 33 H 3.153077 1.081899 2.862875 4.060882 4.418078 34 H 5.105628 5.476015 4.162891 2.760776 2.222027 35 H 7.267842 6.852465 6.308674 5.358779 3.798377 36 H 5.934519 4.883025 2.770682 2.188619 2.205182 37 H 9.288463 9.341913 7.048709 5.744070 5.865289 38 H 11.200581 10.981833 8.609096 7.387759 7.345517 39 H 13.425011 13.007993 10.643135 9.492729 9.299404 40 H 12.353438 11.344374 9.263533 8.413750 7.914904 41 H 9.881606 8.945387 6.825773 5.929518 5.480727 42 H 4.135889 2.654886 1.086500 2.179769 2.900543 43 H 3.902173 3.158811 1.096969 2.123923 3.554911 16 17 18 19 20 16 C 0.000000 17 C 1.344312 0.000000 18 C 2.418527 1.456400 0.000000 19 C 2.767430 2.382917 1.356661 0.000000 20 C 2.426320 2.719596 2.347324 1.325235 0.000000 21 C 2.624400 3.722650 4.061996 3.639865 2.646367 22 C 3.096133 4.145617 4.681823 4.613730 3.880943 23 C 4.734273 5.590260 6.347948 6.652416 6.142683 24 C 4.832241 5.577501 6.029344 6.208102 5.772568 25 C 6.077298 6.646412 6.909563 7.112156 6.828015 26 C 7.132209 7.679992 8.056725 8.378211 8.120059 27 C 8.341182 8.783123 9.026490 9.350077 9.187374 28 C 8.625822 8.974619 8.990853 9.216441 9.136825 29 C 7.777352 8.109068 7.977786 8.078830 8.006277 30 C 6.472176 6.908334 6.876142 6.949621 6.772912 31 C 10.008975 10.282343 10.212627 10.443831 10.437132 32 H 5.507109 6.105909 6.765019 6.371142 5.575430 33 H 5.522753 6.116321 5.974751 4.849083 3.868518 34 H 1.080627 2.104192 3.400515 3.847735 3.415550 35 H 3.311729 2.198017 1.093997 2.173864 3.325129 36 H 3.459962 4.370254 4.369674 3.695960 2.721686 37 H 5.554669 6.353627 7.201824 7.613833 7.146998 38 H 7.176826 7.794270 8.354731 8.746040 8.426963 39 H 9.201232 9.638936 9.953815 10.340396 10.182143 40 H 8.280547 8.528064 8.215623 8.228994 8.231667 41 H 5.938135 6.357756 6.175886 6.103969 5.921512 42 H 4.299531 5.233092 5.246793 4.222148 2.935410 43 H 4.668146 5.857178 6.271968 5.503360 4.180990 21 22 23 24 25 21 C 0.000000 22 C 1.478101 0.000000 23 C 3.895183 2.428124 0.000000 24 C 3.611976 2.218074 1.369041 0.000000 25 C 4.857106 3.584626 2.537551 1.471848 0.000000 26 C 6.088118 4.713908 3.007872 2.496252 1.396912 27 C 7.280853 5.974361 4.397107 3.775704 2.425337 28 C 7.446238 6.308495 5.206102 4.268387 2.796676 29 C 6.475611 5.515358 4.954926 3.764194 2.424035 30 C 5.111817 4.125530 3.769771 2.480558 1.396609 31 C 8.849282 7.752470 6.643215 5.730051 4.258384 32 H 6.287381 7.318392 9.063480 9.461025 10.881260 33 H 5.000607 6.452951 8.798908 8.594702 9.758306 34 H 2.945920 3.057646 4.277065 4.676268 6.011211 35 H 4.883733 5.312289 6.732390 6.327899 7.021888 36 H 1.083685 2.125649 4.483522 3.900559 4.926958 37 H 4.937941 3.487659 1.082730 2.222200 2.956569 38 H 6.283477 4.829683 2.699907 2.720367 2.157258 39 H 8.230327 6.872467 5.061031 4.654800 3.413101 40 H 6.940277 6.157637 5.902574 4.638688 3.411513 41 H 4.455879 3.732194 4.046281 2.679604 2.148478 42 H 2.763542 4.155141 6.500197 6.212013 7.350715 43 H 3.104639 4.135099 6.132017 6.165123 7.439398 26 27 28 29 30 26 C 0.000000 27 C 1.390881 0.000000 28 C 2.413470 1.405865 0.000000 29 C 2.795603 2.440317 1.408887 0.000000 30 C 2.411647 2.796743 2.415398 1.390055 0.000000 31 C 3.752318 2.483070 1.461716 2.483912 3.752673 32 H 11.904047 13.226927 13.602713 12.717246 11.342698 33 H 11.042064 12.170370 12.144302 10.984054 9.736701 34 H 6.921144 8.201429 8.658891 7.953483 6.629248 35 H 8.110768 8.961394 8.848443 7.861248 6.890777 36 H 6.249135 7.322225 7.300408 6.200263 4.906363 37 H 2.909775 4.246281 5.292535 5.326732 4.323889 38 H 1.083520 2.135151 3.390492 3.879061 3.397682 39 H 2.160366 1.086100 2.161530 3.422155 3.882803 40 H 3.881034 3.420910 2.163446 1.085472 2.159361 41 H 3.392908 3.881372 3.399963 2.145143 1.084658 42 H 8.619086 9.742610 9.756246 8.650034 7.379083 43 H 8.546968 9.772740 10.011671 9.080687 7.757774 31 32 33 34 35 31 C 0.000000 32 H 15.035373 0.000000 33 H 13.453724 4.168337 0.000000 34 H 10.073442 5.497619 6.106652 0.000000 35 H 9.980089 7.797402 6.966917 4.191900 0.000000 36 H 8.641699 6.858814 4.860961 3.952263 5.119129 37 H 6.656954 9.758309 9.778088 4.969390 7.528817 38 H 4.615912 11.762771 11.260239 6.805073 8.469758 39 H 2.694599 14.047293 13.157954 8.981438 9.867616 40 H 2.694015 13.189482 11.162651 8.576697 8.036063 41 H 4.626327 10.712622 8.846340 6.245278 6.235339 42 H 11.086501 5.187339 2.552510 4.789890 6.224345 43 H 11.398642 4.814306 3.502189 4.761317 7.294770 36 37 38 39 40 36 H 0.000000 37 H 5.559023 0.000000 38 H 6.601576 2.234269 0.000000 39 H 8.327956 4.697806 2.470598 0.000000 40 H 6.523242 6.352669 4.964471 4.314183 0.000000 41 H 4.096602 4.805866 4.292878 4.967447 2.485447 42 H 2.505697 7.508527 8.854313 10.720025 8.912436 43 H 3.262519 7.011714 8.585011 10.654828 9.513875 41 42 43 41 H 0.000000 42 H 6.550435 0.000000 43 H 7.114889 1.781781 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3288895 0.0638144 0.0619449 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2868.1049916262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.018505 -0.020762 0.015723 Rot= 1.000000 0.000450 0.000126 -0.000550 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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1986 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2468 1705. Error on total polarization charges = 0.01010 SCF Done: E(RM062X) = -1754.22190363 A.U. after 12 cycles NFock= 12 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 -0.000294304 0.000758025 -0.000644470 2 9 0.005854944 0.002348936 0.001405978 3 9 0.012632942 0.003189332 -0.004204712 4 8 -0.002726717 -0.004275680 -0.001454888 5 1 -0.000785073 -0.001465868 -0.000735538 6 7 -0.000251220 -0.000007372 -0.002205193 7 7 0.001620980 0.002086842 -0.001145043 8 7 -0.000336895 -0.000624635 0.004059231 9 7 0.001052042 0.002571672 -0.000000564 10 7 -0.001233520 0.002275912 0.005487994 11 6 -0.000449011 -0.001877733 -0.002499745 12 6 0.000936520 0.001484246 0.000173098 13 6 0.003039628 -0.002197013 0.000678018 14 6 0.001056967 0.007525882 0.008194181 15 6 -0.003636855 -0.012599136 0.005181448 16 6 -0.001526687 -0.000175718 -0.000435961 17 6 -0.006524332 0.002935681 -0.002543301 18 6 0.004826134 0.001776931 0.002195682 19 6 -0.020671995 0.002401969 -0.000141585 20 6 0.002618771 0.002300116 0.000746185 21 6 0.003731266 -0.001066736 -0.004419851 22 6 -0.001554650 -0.000605623 -0.001352513 23 6 0.000726828 -0.001715440 -0.001248117 24 6 -0.000875347 -0.002088108 -0.001496047 25 6 0.000009476 -0.001112008 -0.000720080 26 6 -0.003137944 0.000111807 0.006948233 27 6 0.002472705 0.004629234 -0.000348867 28 6 -0.000673872 0.004858163 0.005387661 29 6 -0.004078806 -0.005978671 0.004852373 30 6 0.000265775 0.006901983 0.003243513 31 6 0.005120415 -0.008742750 -0.019901384 32 1 -0.000194559 0.000037239 0.000509216 33 1 -0.000290261 -0.001021565 -0.000464552 34 1 0.000003607 -0.001808524 0.000789959 35 1 0.002532686 -0.002171799 -0.001965370 36 1 0.001409027 0.000667522 0.000233439 37 1 0.001109977 0.001755312 -0.000137179 38 1 -0.000372107 -0.000584530 -0.000045487 39 1 0.000672226 0.000329128 -0.001537835 40 1 0.000170305 -0.000995545 -0.000682735 41 1 -0.000331313 -0.001091100 0.000153565 42 1 -0.000025937 -0.000194757 0.000536511 43 1 -0.001891813 0.001454379 -0.000445270 ------------------------------------------------------------------- Cartesian Forces: Max 0.020671995 RMS 0.004024828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261318 RMS 0.002512842 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 99 116 117 118 119 120 121 122 123 128 129 130 131 132 136 138 141 143 145 153 155 157 159 169 171 173 179 180 181 185 186 187 188 190 192 194 197 158 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00022 0.00179 0.00253 0.00556 Eigenvalues --- 0.00630 0.01015 0.01096 0.01371 0.01499 Eigenvalues --- 0.01699 0.01795 0.01824 0.01841 0.01888 Eigenvalues --- 0.01986 0.02040 0.02113 0.02142 0.02163 Eigenvalues --- 0.02171 0.02188 0.02207 0.02245 0.02258 Eigenvalues --- 0.02352 0.02467 0.02524 0.02627 0.02866 Eigenvalues --- 0.03037 0.03235 0.03725 0.04842 0.05075 Eigenvalues --- 0.05460 0.05850 0.06127 0.06526 0.06765 Eigenvalues --- 0.07164 0.07942 0.08931 0.09768 0.11763 Eigenvalues --- 0.12501 0.13512 0.14173 0.14563 0.14743 Eigenvalues --- 0.15238 0.15536 0.15777 0.15991 0.16069 Eigenvalues --- 0.16097 0.16308 0.17091 0.18497 0.20214 Eigenvalues --- 0.20569 0.21471 0.22085 0.22215 0.22941 Eigenvalues --- 0.23116 0.23526 0.24385 0.24611 0.24925 Eigenvalues --- 0.25400 0.25705 0.26745 0.27202 0.28092 Eigenvalues --- 0.28480 0.29842 0.30069 0.30914 0.31844 Eigenvalues --- 0.32214 0.32558 0.33145 0.33967 0.34389 Eigenvalues --- 0.34815 0.35004 0.35149 0.35316 0.35427 Eigenvalues --- 0.35436 0.35519 0.35587 0.35872 0.35926 Eigenvalues --- 0.36099 0.36474 0.37530 0.39535 0.40082 Eigenvalues --- 0.42497 0.43052 0.44845 0.45582 0.45867 Eigenvalues --- 0.46479 0.46987 0.47948 0.48832 0.49185 Eigenvalues --- 0.50659 0.51082 0.51622 0.52219 0.52921 Eigenvalues --- 0.54479 0.55638 0.56110 0.60492 0.61342 Eigenvalues --- 0.63953 0.66445 1.28481 RFO step: Lambda=-1.28266755D-07 EMin= 2.37575608D-07 Quartic linear search produced a step of -0.99997. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.09397920 RMS(Int)= 0.00166633 Iteration 2 RMS(Cart)= 0.00361660 RMS(Int)= 0.00005646 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00005641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29641 -0.00089 -0.00126 0.00305 0.00179 3.29820 R2 3.24354 -0.00108 -0.00447 -0.00069 -0.00516 3.23837 R3 2.55145 -0.00646 -0.01577 0.00467 -0.01109 2.54036 R4 2.52374 0.01367 0.02610 -0.00223 0.02388 2.54761 R5 1.84775 0.00093 0.00029 -0.00725 -0.00696 1.84079 R6 2.58948 0.00674 0.01683 0.00115 0.01798 2.60747 R7 2.55925 0.00022 0.00181 0.00295 0.00475 2.56400 R8 2.49571 0.00294 0.00297 0.00364 0.00661 2.50233 R9 2.55245 0.00014 -0.00060 -0.00045 -0.00105 2.55140 R10 2.49617 0.00077 -0.00015 0.00122 0.00107 2.49724 R11 2.52861 0.00239 0.00542 -0.00416 0.00127 2.52989 R12 2.74875 0.00157 0.00069 0.00293 0.00362 2.75237 R13 2.45576 0.00121 0.00170 0.00378 0.00548 2.46124 R14 2.59769 0.00185 0.00612 -0.00290 0.00322 2.60091 R15 2.18329 0.00605 0.00508 0.00177 0.00685 2.19014 R16 2.04259 -0.00032 -0.00102 -0.00043 -0.00145 2.04114 R17 2.04449 -0.00112 -0.00289 -0.00142 -0.00431 2.04018 R18 2.86267 0.00211 0.00307 0.00170 0.00477 2.86744 R19 2.05319 -0.00005 0.00100 -0.00005 0.00095 2.05414 R20 2.07297 -0.00234 -0.00689 -0.00120 -0.00810 2.06487 R21 2.95422 0.00212 -0.00454 -0.00249 -0.00707 2.94715 R22 2.79146 -0.00464 -0.01399 0.00731 -0.00663 2.78483 R23 2.78998 0.00269 0.00968 0.00077 0.01049 2.80048 R24 2.74818 0.01135 0.03316 0.00447 0.03770 2.78588 R25 2.98800 -0.00211 -0.00733 0.00297 -0.00436 2.98364 R26 2.54038 0.00281 0.00436 -0.00152 0.00281 2.54319 R27 2.04209 0.00184 0.00447 -0.00256 0.00191 2.04400 R28 2.75220 -0.00291 -0.00642 0.00673 0.00024 2.75243 R29 2.56372 -0.00858 -0.02001 0.00185 -0.01820 2.54552 R30 2.06735 -0.00374 -0.01023 0.00333 -0.00690 2.06046 R31 2.50433 0.01257 0.01418 -0.00078 0.01343 2.51776 R32 2.79321 -0.00158 -0.00051 0.00107 0.00056 2.79376 R33 2.04787 0.00138 0.00343 0.00060 0.00403 2.05189 R34 2.58711 -0.00005 -0.00155 -0.00086 -0.00242 2.58470 R35 2.04606 -0.00193 -0.00493 0.00015 -0.00479 2.04128 R36 2.78139 0.00304 0.00639 -0.00495 0.00143 2.78282 R37 2.63978 0.00303 0.00852 -0.00105 0.00747 2.64726 R38 2.63921 0.00300 0.00788 -0.00248 0.00539 2.64460 R39 2.62838 -0.00466 -0.00992 0.00088 -0.00904 2.61934 R40 2.04756 0.00065 0.00181 -0.00125 0.00056 2.04812 R41 2.65670 -0.00609 -0.01062 -0.00102 -0.01164 2.64506 R42 2.05243 -0.00155 -0.00384 -0.00066 -0.00451 2.04793 R43 2.66241 -0.00872 -0.01866 -0.00171 -0.02036 2.64205 R44 2.76224 -0.01626 -0.04490 -0.00886 -0.05375 2.70849 R45 2.62682 -0.00338 -0.00605 -0.00037 -0.00642 2.62041 R46 2.05124 -0.00105 -0.00235 -0.00148 -0.00383 2.04742 R47 2.04971 -0.00087 -0.00243 -0.00065 -0.00308 2.04662 A1 1.55524 -0.00040 -0.00159 -0.00082 -0.00239 1.55285 A2 1.86248 0.00278 0.00783 0.00053 0.00836 1.87083 A3 1.79506 -0.00013 -0.00028 -0.00251 -0.00280 1.79226 A4 1.78789 0.00311 0.00710 0.00180 0.00891 1.79680 A5 1.91848 -0.00268 -0.00630 -0.00070 -0.00704 1.91144 A6 2.09710 0.00083 0.00037 -0.00022 0.00008 2.09718 A7 2.26752 0.00185 0.00600 0.00109 0.00702 2.27455 A8 1.95569 -0.00182 -0.00613 -0.00251 -0.00862 1.94707 A9 2.00168 -0.00122 -0.00308 -0.00133 -0.00442 1.99725 A10 2.15430 0.00102 0.00531 0.00004 0.00535 2.15965 A11 2.12720 0.00020 -0.00222 0.00130 -0.00092 2.12628 A12 1.92163 0.00092 0.00258 0.00277 0.00534 1.92697 A13 2.22048 -0.00066 -0.00353 0.00160 -0.00195 2.21853 A14 2.14102 -0.00026 0.00099 -0.00453 -0.00356 2.13746 A15 1.91688 0.00237 0.00723 -0.00614 0.00106 1.91794 A16 1.88593 -0.00030 0.00225 0.00123 0.00345 1.88939 A17 1.90185 -0.00052 0.00230 0.00594 0.00820 1.91005 A18 1.96889 -0.00075 -0.00575 -0.00654 -0.01228 1.95662 A19 1.88049 -0.00117 -0.00722 0.00961 0.00238 1.88288 A20 1.90901 0.00037 0.00142 -0.00373 -0.00231 1.90670 A21 1.98056 0.00023 -0.00107 0.00646 0.00527 1.98583 A22 2.02004 -0.00331 -0.01424 -0.00419 -0.01841 2.00163 A23 1.99728 0.00030 0.00473 0.00698 0.01175 2.00903 A24 2.10386 0.00348 0.01350 -0.00971 0.00377 2.10763 A25 2.11158 -0.00067 -0.00307 -0.00324 -0.00635 2.10523 A26 2.02526 0.00006 0.00672 0.00721 0.01382 2.03908 A27 2.14923 0.00238 -0.00193 0.00428 0.00230 2.15153 A28 1.95069 -0.00177 -0.00317 -0.00185 -0.00506 1.94564 A29 2.06330 0.00162 0.01319 -0.00681 0.00627 2.06957 A30 2.11683 0.00002 -0.01023 -0.00312 -0.01340 2.10342 A31 2.09630 0.00074 0.00380 0.00453 0.00842 2.10472 A32 2.09240 -0.00094 -0.00700 -0.00111 -0.00823 2.08417 A33 2.09439 0.00019 0.00320 -0.00319 -0.00011 2.09429 A34 2.10827 -0.00051 0.00141 0.00369 0.00503 2.11331 A35 2.07498 -0.00119 -0.00072 -0.00059 -0.00140 2.07358 A36 2.08356 0.00159 -0.00184 0.00152 -0.00033 2.08323 A37 2.02018 0.00168 -0.00266 -0.00399 -0.00667 2.01351 A38 2.06566 -0.00101 -0.00037 0.00416 0.00377 2.06943 A39 2.17581 -0.00043 0.00510 0.00085 0.00590 2.18171 A40 2.13182 0.00295 0.02159 0.00493 0.02664 2.15846 A41 2.05438 0.00303 0.00628 0.00297 0.00887 2.06325 A42 2.11217 0.00237 0.01685 -0.00962 0.00686 2.11903 A43 2.10898 -0.00546 -0.02402 0.00225 -0.02192 2.08706 A44 2.18759 -0.00291 -0.00374 -0.00006 -0.00377 2.18382 A45 2.03508 0.00129 -0.00294 -0.00044 -0.00337 2.03171 A46 2.14706 -0.00457 -0.01864 0.01084 -0.00779 2.13927 A47 1.92490 0.00252 0.01020 0.00040 0.01059 1.93549 A48 1.94105 0.00150 0.00845 -0.00427 0.00413 1.94518 A49 1.98827 0.00142 0.00459 0.00016 0.00471 1.99298 A50 2.20185 -0.00306 -0.00947 -0.00151 -0.01104 2.19081 A51 2.09306 0.00164 0.00482 0.00132 0.00608 2.09914 A52 1.92901 0.00099 0.00314 -0.00005 0.00309 1.93210 A53 2.09140 0.00028 0.00860 -0.00192 0.00668 2.09808 A54 2.26277 -0.00127 -0.01174 0.00197 -0.00977 2.25300 A55 1.99636 -0.00018 0.00014 0.00316 0.00330 1.99966 A56 2.07840 0.00017 -0.00001 0.00010 0.00007 2.07847 A57 2.20827 0.00001 0.00001 -0.00323 -0.00322 2.20505 A58 2.11063 0.00182 0.00596 -0.00107 0.00487 2.11550 A59 2.08899 0.00026 -0.00153 -0.00038 -0.00193 2.08706 A60 2.08354 -0.00209 -0.00441 0.00149 -0.00293 2.08062 A61 2.11034 -0.00120 -0.00372 -0.00138 -0.00510 2.10524 A62 2.10005 0.00077 0.00120 0.00133 0.00253 2.10258 A63 2.07279 0.00043 0.00252 0.00007 0.00258 2.07537 A64 2.08217 0.00094 0.00495 -0.00082 0.00413 2.08629 A65 2.11067 -0.00120 -0.00840 -0.00427 -0.01268 2.09798 A66 2.09033 0.00026 0.00347 0.00513 0.00858 2.09890 A67 2.09820 0.00258 0.00181 0.00190 0.00371 2.10191 A68 2.09372 -0.00146 -0.00282 0.00060 -0.00224 2.09147 A69 2.09127 -0.00113 0.00101 -0.00249 -0.00150 2.08977 A70 2.08220 0.00095 0.00512 -0.00155 0.00357 2.08578 A71 2.08986 0.00013 0.00348 0.00492 0.00838 2.09824 A72 2.11111 -0.00108 -0.00859 -0.00335 -0.01196 2.09915 A73 2.10987 -0.00119 -0.00370 0.00038 -0.00334 2.10654 A74 2.08456 -0.00017 -0.00624 0.00132 -0.00495 2.07961 A75 2.08872 0.00136 0.00997 -0.00163 0.00829 2.09702 A76 3.14298 -0.00005 -0.00130 0.00406 0.00276 3.14574 A77 3.12857 0.00083 0.01306 0.01263 0.02569 3.15426 D1 0.01549 -0.00048 -0.00689 -0.00152 -0.00842 0.00708 D2 -3.12870 -0.00064 -0.01684 -0.01345 -0.03025 3.12423 D3 -0.01717 0.00047 0.00813 -0.00352 0.00460 -0.01256 D4 3.12549 0.00031 0.00624 -0.00491 0.00132 3.12682 D5 -0.89034 -0.00102 -0.00771 0.03592 0.02826 -0.86208 D6 1.64974 0.00085 -0.00536 0.02146 0.01619 1.66594 D7 2.87129 -0.00057 -0.00734 0.02300 0.01552 2.88681 D8 -0.00845 0.00014 0.00171 0.00122 0.00293 -0.00552 D9 3.13806 -0.00011 -0.00350 -0.00040 -0.00390 3.13416 D10 0.00765 -0.00015 -0.00215 -0.00581 -0.00797 -0.00032 D11 -3.12353 -0.00024 -0.00782 0.01177 0.00392 -3.11961 D12 -0.00044 -0.00006 -0.00086 -0.00723 -0.00807 -0.00851 D13 3.12868 0.00016 0.00506 0.00549 0.01048 3.13916 D14 0.00562 -0.00005 -0.00054 0.00371 0.00316 0.00878 D15 -3.14081 0.00020 0.00458 0.00530 0.00987 -3.13094 D16 -0.00482 0.00014 0.00200 0.00859 0.01057 0.00574 D17 3.12692 0.00022 0.00735 -0.00799 -0.00066 3.12625 D18 -3.13235 -0.00009 -0.00464 -0.00573 -0.01039 3.14044 D19 -0.00061 -0.00002 0.00071 -0.02232 -0.02162 -0.02223 D20 -0.81545 0.00010 -0.01215 -0.06994 -0.08212 -0.89757 D21 -2.96981 -0.00027 -0.01107 -0.05879 -0.06986 -3.03966 D22 1.24070 -0.00024 -0.01535 -0.05836 -0.07372 1.16698 D23 2.31085 0.00034 -0.00495 -0.05436 -0.05932 2.25154 D24 0.15649 -0.00003 -0.00387 -0.04322 -0.04705 0.10944 D25 -1.91618 -0.00001 -0.00815 -0.04278 -0.05092 -1.96711 D26 -0.00919 0.00035 0.00361 0.00615 0.00973 0.00054 D27 3.13483 0.00050 0.01299 0.01727 0.03033 -3.11802 D28 -0.00462 0.00003 0.00294 -0.00909 -0.00611 -0.01073 D29 -3.12858 -0.00028 -0.00926 -0.01065 -0.01991 3.13470 D30 1.21395 -0.00053 -0.00619 -0.01056 -0.01676 1.19719 D31 -1.29428 0.00015 0.00225 0.00219 0.00445 -1.28984 D32 -2.59265 -0.00060 -0.00347 0.00764 0.00418 -2.58847 D33 -2.96432 0.00025 -0.00212 -0.01767 -0.01979 -2.98410 D34 0.81063 0.00093 0.00632 -0.00492 0.00143 0.81206 D35 -0.48774 0.00017 0.00060 0.00054 0.00115 -0.48658 D36 -0.85542 -0.00055 -0.00874 -0.01988 -0.02865 -0.88407 D37 2.91953 0.00013 -0.00031 -0.00713 -0.00744 2.91209 D38 1.62116 -0.00063 -0.00602 -0.00167 -0.00771 1.61345 D39 -0.03973 0.00008 -0.00015 0.02170 0.02155 -0.01818 D40 -2.55794 -0.00044 -0.00218 0.00517 0.00287 -2.55507 D41 2.45504 0.00066 -0.00403 0.01223 0.00832 2.46336 D42 -0.06317 0.00014 -0.00605 -0.00430 -0.01036 -0.07353 D43 0.07675 0.00043 -0.00273 0.01964 0.01691 0.09365 D44 2.66583 0.00077 0.00363 0.00815 0.01180 2.67763 D45 -2.39397 0.00054 -0.00340 0.00151 -0.00191 -2.39588 D46 0.19511 0.00087 0.00295 -0.00998 -0.00702 0.18809 D47 -2.86993 -0.00182 -0.00025 -0.01387 -0.01410 -2.88402 D48 0.28642 -0.00137 0.00010 -0.03259 -0.03249 0.25393 D49 -0.28263 0.00003 0.00150 0.00254 0.00410 -0.27852 D50 2.87372 0.00048 0.00185 -0.01618 -0.01429 2.85943 D51 2.30196 -0.00024 -0.00264 -0.01768 -0.02028 2.28168 D52 -0.82487 0.00021 -0.00230 -0.03640 -0.03868 -0.86355 D53 0.05359 0.00012 0.00869 0.04279 0.05151 0.10511 D54 3.06386 -0.00018 0.00278 0.00447 0.00736 3.07122 D55 -2.48781 -0.00088 0.00365 0.02414 0.02791 -2.45990 D56 0.52245 -0.00118 -0.00226 -0.01418 -0.01624 0.50621 D57 1.23026 -0.00115 -0.00069 0.04639 0.04561 1.27587 D58 -2.04266 -0.00146 -0.00660 0.00807 0.00146 -2.04120 D59 -0.20424 -0.00029 -0.00221 0.01865 0.01641 -0.18783 D60 -2.55090 -0.00072 -0.00756 0.01271 0.00507 -2.54583 D61 2.32537 -0.00111 -0.00343 -0.00332 -0.00668 2.31869 D62 -0.02128 -0.00153 -0.00879 -0.00927 -0.01802 -0.03930 D63 3.13892 0.00014 -0.00494 -0.01947 -0.02453 3.11439 D64 -0.19824 -0.00066 -0.01174 0.00775 -0.00402 -0.20226 D65 -0.01745 -0.00032 -0.00537 -0.00071 -0.00610 -0.02355 D66 2.92858 -0.00112 -0.01217 0.02652 0.01441 2.94299 D67 -2.84278 0.00056 0.00904 0.01834 0.02732 -2.81546 D68 0.50980 -0.00053 -0.00178 0.01339 0.01156 0.52136 D69 0.49063 0.00128 0.01546 -0.00884 0.00655 0.49719 D70 -2.43997 0.00018 0.00464 -0.01379 -0.00921 -2.44918 D71 -0.26168 0.00036 -0.00867 -0.00293 -0.01168 -0.27336 D72 2.65392 0.00148 0.00213 0.00277 0.00480 2.65872 D73 2.75135 -0.00052 -0.00469 -0.02408 -0.02864 2.72271 D74 -0.25455 -0.00023 0.00242 0.01453 0.01691 -0.23764 D75 -0.12869 0.00050 0.01614 -0.04534 -0.02919 -0.15788 D76 3.01016 0.00033 0.00564 -0.05793 -0.05226 2.95790 D77 1.20003 -0.00065 0.00696 -0.04320 -0.03629 1.16374 D78 -1.94431 -0.00082 -0.00355 -0.05579 -0.05935 -2.00366 D79 -2.74278 0.00014 0.01290 -0.03532 -0.02242 -2.76520 D80 0.39607 -0.00003 0.00239 -0.04791 -0.04549 0.35058 D81 0.01619 -0.00039 -0.00807 0.00782 -0.00025 0.01594 D82 3.13860 -0.00004 0.00520 0.00957 0.01477 -3.12981 D83 -3.12661 -0.00021 -0.00595 0.00938 0.00342 -3.12319 D84 -0.00420 0.00013 0.00731 0.01112 0.01844 0.01424 D85 -3.07580 0.00028 0.01501 0.08295 0.09795 -2.97786 D86 0.07360 0.00016 0.00852 0.07821 0.08672 0.16032 D87 0.08578 -0.00007 0.00118 0.08110 0.08229 0.16807 D88 -3.04800 -0.00020 -0.00530 0.07636 0.07106 -2.97694 D89 -3.12230 -0.00028 -0.01318 -0.00601 -0.01919 -3.14149 D90 0.02381 -0.00022 -0.01211 -0.00996 -0.02206 0.00175 D91 0.01151 -0.00015 -0.00672 -0.00129 -0.00800 0.00351 D92 -3.12557 -0.00009 -0.00565 -0.00524 -0.01087 -3.13644 D93 3.12457 0.00026 0.01200 0.00775 0.01973 -3.13888 D94 -0.00855 0.00007 0.00463 -0.00111 0.00355 -0.00500 D95 -0.00933 0.00012 0.00561 0.00309 0.00870 -0.00063 D96 3.14073 -0.00007 -0.00176 -0.00577 -0.00749 3.13324 D97 -0.00720 0.00012 0.00476 -0.00107 0.00367 -0.00353 D98 -3.14146 -0.00000 0.00010 -0.00699 -0.00684 3.13488 D99 3.12995 0.00007 0.00370 0.00282 0.00650 3.13645 D100 -0.00432 -0.00006 -0.00096 -0.00310 -0.00401 -0.00832 D101 0.00066 -0.00009 -0.00169 0.00170 0.00002 0.00069 D102 3.14086 -0.00002 0.00126 0.00931 0.01059 -3.13174 D103 3.13501 0.00003 0.00290 0.00751 0.01045 -3.13772 D104 -0.00798 0.00009 0.00585 0.01511 0.02101 0.01304 D105 0.00145 0.00007 0.00063 0.00005 0.00069 0.00214 D106 3.13852 0.00013 0.00399 0.00798 0.01203 -3.13263 D107 -3.13875 0.00000 -0.00232 -0.00754 -0.00986 3.13457 D108 -0.00168 0.00007 0.00104 0.00038 0.00148 -0.00020 D109 0.00293 -0.00007 -0.00260 -0.00248 -0.00508 -0.00216 D110 3.13603 0.00011 0.00478 0.00642 0.01120 -3.13596 D111 -3.13409 -0.00014 -0.00601 -0.01053 -0.01648 3.13261 D112 -0.00099 0.00004 0.00136 -0.00163 -0.00020 -0.00119 Item Value Threshold Converged? Maximum Force 0.016261 0.000002 NO RMS Force 0.002513 0.000001 NO Maximum Displacement 0.430897 0.000006 NO RMS Displacement 0.093600 0.000004 NO Predicted change in Energy=-8.063660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.523915 5.351619 7.262690 2 9 0 -1.108932 7.946165 3.735352 3 9 0 3.892162 9.603741 3.833530 4 8 0 3.083756 5.628253 4.902500 5 1 0 3.273147 5.380166 3.979750 6 7 0 5.286604 7.440271 0.989894 7 7 0 4.447408 5.996667 2.500638 8 7 0 4.964987 7.077662 3.122282 9 7 0 2.002094 7.566336 8.475867 10 7 0 -0.222952 9.344274 15.526826 11 6 0 4.657007 6.261198 1.222982 12 6 0 5.462568 7.922344 2.210582 13 6 0 4.926824 7.174438 4.575053 14 6 0 3.514404 6.928147 5.071911 15 6 0 2.405721 8.010203 4.892414 16 6 0 1.049147 7.526413 4.543373 17 6 0 0.114893 8.379373 4.084246 18 6 0 0.353960 9.813639 4.169056 19 6 0 1.647913 10.186178 4.131830 20 6 0 2.664134 9.346919 4.326954 21 6 0 3.018916 7.597643 6.287628 22 6 0 2.218368 6.950530 7.348771 23 6 0 0.907803 5.567487 8.847139 24 6 0 1.264871 6.791511 9.342157 25 6 0 0.931464 7.325483 10.673430 26 6 0 0.356188 6.512333 11.658455 27 6 0 0.047147 7.027722 12.907507 28 6 0 0.317649 8.372675 13.185189 29 6 0 0.894671 9.194443 12.212324 30 6 0 1.196270 8.668309 10.965310 31 6 0 0.011860 8.909165 14.478611 32 1 0 4.344223 5.583531 0.442213 33 1 0 5.916028 8.864392 2.479828 34 1 0 0.813842 6.476839 4.657261 35 1 0 -0.477105 10.465715 4.439211 36 1 0 3.640050 8.393131 6.688113 37 1 0 0.323318 4.788173 9.313911 38 1 0 0.146865 5.468373 11.455985 39 1 0 -0.403471 6.394163 13.662481 40 1 0 1.110241 10.232901 12.433661 41 1 0 1.648223 9.294133 10.205686 42 1 0 5.295552 8.156287 4.860684 43 1 0 5.573267 6.407057 5.007716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109371 0.000000 3 F 5.953845 5.269549 0.000000 4 O 2.842556 4.930881 4.195321 0.000000 5 H 3.719989 5.083965 4.271200 0.974107 0.000000 6 N 7.607120 6.978278 3.835536 4.841946 4.151781 7 N 5.624947 6.016475 3.885341 2.786434 1.986639 8 N 5.653599 6.166251 2.835119 2.967995 2.545401 9 N 2.570101 5.682890 5.410607 4.206555 5.158486 10 N 9.342846 11.907079 12.398978 11.731131 12.699284 11 C 6.864522 6.511311 4.309587 4.051492 3.207967 12 C 6.902566 6.746118 2.815534 4.262396 3.792913 13 C 4.703812 6.142558 2.742608 2.427923 2.511662 14 C 3.353655 4.919145 2.972388 1.379812 1.909781 15 C 3.669313 3.700768 2.422830 2.476594 2.915901 16 C 3.514230 2.342306 3.591922 2.805639 3.141691 17 C 4.610330 1.344300 3.978656 4.129449 4.356688 18 C 5.554186 2.411558 3.560268 5.050463 5.311607 19 C 5.761130 3.574220 2.337706 4.840481 5.075654 20 C 5.087343 4.067940 1.348139 3.786266 4.028222 21 C 2.868866 4.865667 3.287794 2.408585 3.210629 22 C 1.745334 5.011887 4.711479 2.912311 3.863794 23 C 1.713672 5.987963 7.094648 4.505402 5.414926 24 C 2.542553 6.197132 6.719842 4.936808 5.897498 25 C 3.985007 7.258471 7.793615 6.388785 7.353440 26 C 4.693995 8.184010 9.126301 7.339220 8.291740 27 C 6.070759 9.290236 10.186121 8.675231 9.634643 28 C 6.757060 9.566424 10.086932 9.153477 10.120780 29 C 6.297787 8.799527 8.908236 8.422786 9.379826 30 C 4.981684 7.622843 7.681481 7.040043 7.995208 31 C 8.186083 10.844407 11.351517 10.578413 11.546251 32 H 7.384229 6.794388 5.278966 4.635185 3.701720 33 H 7.382817 7.195105 2.544636 4.935959 4.623247 34 H 2.925506 2.589575 4.464539 2.435723 2.776669 35 H 6.174957 2.691237 4.494479 6.024566 6.335480 36 H 3.749527 5.609938 3.110913 3.338027 4.067899 37 H 2.442624 6.568453 8.121633 5.271271 6.124150 38 H 4.415158 8.205160 9.446181 7.183248 8.104042 39 H 6.764543 10.072452 11.196524 9.459632 10.406776 40 H 7.122989 9.263610 9.060750 9.045216 9.984779 41 H 4.921391 7.161295 6.762802 6.604787 7.531387 42 H 5.278356 6.505993 2.262669 3.359277 3.545845 43 H 4.753536 6.974207 3.797844 2.610608 2.720620 6 7 8 9 10 6 N 0.000000 7 N 2.251797 0.000000 8 N 2.186779 1.350141 0.000000 9 N 8.175799 6.644304 6.138274 0.000000 10 N 15.662147 14.237285 13.635430 7.604467 0.000000 11 C 1.356811 1.321481 2.090169 7.833025 15.424633 12 C 1.324174 2.196113 1.338758 7.166270 14.548862 13 C 3.612960 2.433142 1.456491 4.891215 12.295109 14 C 4.479490 2.889566 2.434666 3.779059 11.362691 15 C 4.884053 3.734087 3.248514 3.633327 11.035415 16 C 5.530884 4.249831 4.189830 4.046505 11.205315 17 C 6.099470 5.191896 5.113046 4.848597 11.488160 18 C 6.330160 5.840309 5.462863 5.129848 11.382094 19 C 5.536411 5.296221 4.656719 5.085241 11.578207 20 C 4.652809 4.211850 3.448867 4.563140 11.566002 21 C 5.764822 4.352586 3.751932 2.413150 9.946014 22 C 7.077376 5.420597 5.042151 1.302434 8.864007 23 C 9.187901 7.279497 7.177420 2.308834 7.756349 24 C 9.292768 7.587272 7.242899 1.376340 6.854221 25 C 10.618441 8.995673 8.564494 2.456327 5.381788 26 C 11.789329 10.043386 9.717349 3.734809 4.829036 27 C 13.025038 11.345848 10.951633 4.873536 3.507164 28 C 13.201710 11.698716 11.159611 5.066089 2.592203 29 C 12.178224 10.824257 10.182195 4.223533 3.501064 30 C 10.851168 9.452948 8.845703 2.839194 4.824785 31 C 14.557681 13.100708 12.524140 6.465072 1.158970 32 H 2.153026 2.102010 3.130583 8.599807 16.203328 33 H 2.155041 3.221975 2.123589 7.277108 14.427110 34 H 5.863735 4.252574 4.466447 4.144960 11.289135 35 H 7.366915 6.926852 6.544430 5.554045 11.147082 36 H 6.007394 4.891810 4.025055 2.561748 9.692796 37 H 10.047741 8.055387 8.069890 3.352431 7.723780 38 H 11.825581 9.948467 9.759852 4.089551 5.633038 39 H 13.930749 12.176854 11.848346 5.836240 3.494499 40 H 12.498024 11.302535 10.560131 4.854905 3.483494 41 H 10.079953 8.836089 8.129469 2.470381 5.640775 42 H 3.936467 3.309550 2.072376 4.925897 12.067800 43 H 4.158438 2.778744 2.091549 5.111289 12.364266 11 12 13 14 15 11 C 0.000000 12 C 2.093726 0.000000 13 C 3.484708 2.537146 0.000000 14 C 4.069965 3.601524 1.517385 0.000000 15 C 4.646723 4.067464 2.674918 1.559565 0.000000 16 C 5.063834 5.007690 3.893747 2.591286 1.481950 17 C 5.770987 5.684816 4.984721 3.825992 2.457095 18 C 6.309944 5.788825 5.295404 4.373742 2.825836 19 C 5.737726 4.834018 4.474180 3.870698 2.426443 20 C 4.809143 3.786777 3.146584 2.669902 1.474222 21 C 5.488175 4.764366 2.598487 1.473670 1.578872 22 C 6.629286 6.153881 3.883218 2.619982 2.681734 23 C 8.524408 8.386605 6.081574 4.785198 4.883695 24 C 8.815261 8.352175 6.023439 4.828465 4.752575 25 C 10.213879 9.618053 7.292182 6.181138 6.005200 26 C 11.289783 10.831692 8.455985 7.316406 7.226583 27 C 12.584374 12.022950 9.657254 8.569034 8.412482 28 C 12.898944 12.129097 9.839447 8.839185 8.559296 29 C 11.980181 11.068820 8.869419 7.936284 7.567482 30 C 10.615264 9.767447 7.548779 6.567653 6.227033 31 C 14.293383 13.460631 11.191363 10.231239 9.921385 32 H 1.080124 3.138132 4.466629 4.891901 5.426861 33 H 3.153001 1.079618 2.867828 4.029359 4.344245 34 H 5.158555 5.448521 4.172532 2.769232 2.222742 35 H 7.374360 6.834855 6.328776 5.370925 3.813871 36 H 5.953737 4.857108 2.757902 2.184965 2.212405 37 H 9.295902 9.310865 7.024479 5.723380 5.853846 38 H 11.210900 10.943315 8.550198 7.363943 7.392144 39 H 13.430088 12.957305 10.564196 9.456891 9.349718 40 H 12.411015 11.348691 9.256253 8.420022 7.968002 41 H 9.946881 8.963968 6.851741 5.952829 5.518436 42 H 4.151141 2.665645 1.087002 2.173806 2.893695 43 H 3.896796 3.183129 1.092685 2.124753 3.552003 16 17 18 19 20 16 C 0.000000 17 C 1.345798 0.000000 18 C 2.419670 1.456525 0.000000 19 C 2.757216 2.370013 1.347029 0.000000 20 C 2.443207 2.737460 2.362131 1.332342 0.000000 21 C 2.632012 3.728183 4.062140 3.636981 2.651430 22 C 3.093376 4.138034 4.667333 4.598211 3.882366 23 C 4.730726 5.587536 6.342004 6.641853 6.148242 24 C 4.859521 5.611541 6.060033 6.230409 5.800027 25 C 6.134478 6.722709 6.987941 7.175612 6.882304 26 C 7.220314 7.804659 8.184725 8.474419 8.192215 27 C 8.438686 8.926448 9.176927 9.463128 9.265699 28 C 8.713910 9.103204 9.130627 9.328543 9.215393 29 C 7.849777 8.205976 8.085168 8.175897 8.082902 30 C 6.524327 6.971506 6.943366 7.014581 6.832489 31 C 10.084489 10.408368 10.354807 10.552881 10.501539 32 H 5.608193 6.242466 6.906908 6.485964 5.663656 33 H 5.452974 6.038424 5.889920 4.763720 3.770877 34 H 1.081639 2.106303 3.403538 3.838092 3.430749 35 H 3.313577 2.197563 1.090346 2.165254 3.336418 36 H 3.473310 4.382584 4.377428 3.703810 2.727122 37 H 5.548226 6.347405 7.192064 7.599143 7.150617 38 H 7.268689 7.925748 8.486669 8.840479 8.497225 39 H 9.303237 9.795527 10.118876 10.460443 10.260655 40 H 8.341789 8.610402 8.309720 8.319355 8.301701 41 H 5.962005 6.376513 6.195636 6.139012 5.966100 42 H 4.304577 5.243268 5.257803 4.237564 2.937147 43 H 4.683613 5.876792 6.288825 5.518817 4.191573 21 22 23 24 25 21 C 0.000000 22 C 1.478396 0.000000 23 C 3.889656 2.423942 0.000000 24 C 3.613401 2.215408 1.367763 0.000000 25 C 4.864851 3.584699 2.535044 1.472607 0.000000 26 C 6.092109 4.715199 3.016705 2.503773 1.400867 27 C 7.278668 5.968224 4.399954 3.774965 2.421111 28 C 7.448078 6.300715 5.199620 4.262183 2.789680 29 C 6.493397 5.517378 4.947671 3.761514 2.421273 30 C 5.133134 4.132166 3.766292 2.482277 1.399463 31 C 8.823529 7.716187 6.609312 5.695406 4.222928 32 H 6.323130 7.354488 9.080310 9.494769 10.925160 33 H 4.949470 6.406416 8.746116 8.545271 9.713353 34 H 2.962541 3.072670 4.288453 4.717065 6.076868 35 H 4.885145 5.299777 6.733531 6.369705 7.121138 36 H 1.085816 2.130433 4.484510 3.905204 4.935490 37 H 4.931303 3.482639 1.080198 2.213748 2.942120 38 H 6.284455 4.832920 2.719361 2.732928 2.162601 39 H 8.218853 6.859046 5.058691 4.648274 3.403504 40 H 6.954232 6.152886 5.888141 4.628657 3.403447 41 H 4.484200 3.738917 4.035067 2.675025 2.146652 42 H 2.744326 4.136846 6.468853 6.180017 7.315977 43 H 3.095219 4.126894 6.100214 6.123518 7.381745 26 27 28 29 30 26 C 0.000000 27 C 1.386096 0.000000 28 C 2.406923 1.399707 0.000000 29 C 2.791138 2.428220 1.398114 0.000000 30 C 2.415454 2.790007 2.405668 1.386659 0.000000 31 C 3.717075 2.451416 1.433272 2.448835 3.715390 32 H 11.940318 13.264015 13.651962 12.785680 11.408814 33 H 10.985954 12.105932 12.090839 10.956479 9.711743 34 H 7.016225 8.304086 8.750198 8.029376 6.688817 35 H 8.272913 9.154598 9.027989 7.994948 6.972863 36 H 6.247035 7.311235 7.297312 6.220620 4.933781 37 H 2.910445 4.243321 5.275934 5.304946 4.306346 38 H 1.083818 2.132704 3.384418 3.874901 3.403175 39 H 2.146432 1.083716 2.159244 3.410234 3.873712 40 H 3.874554 3.409966 2.157182 1.083446 2.147418 41 H 3.393863 3.872971 3.390716 2.145781 1.083027 42 H 8.562102 9.673199 9.701739 8.630883 7.371075 43 H 8.453480 9.660741 9.917472 9.031343 7.730737 31 32 33 34 35 31 C 0.000000 32 H 15.061530 0.000000 33 H 13.372807 4.169712 0.000000 34 H 10.149793 5.570298 6.039364 0.000000 35 H 10.171110 7.940839 6.875722 4.198240 0.000000 36 H 8.609408 6.884837 4.807475 3.972906 5.128754 37 H 6.614658 9.772784 9.726183 4.977609 7.525813 38 H 4.581871 11.787037 11.197659 6.905397 8.637006 39 H 2.676528 14.070296 13.080131 9.087501 10.082245 40 H 2.672178 13.261603 11.137647 8.641079 8.153840 41 H 4.591707 10.787140 8.836725 6.278404 6.256345 42 H 10.999489 5.200672 2.560249 4.790370 6.231746 43 H 11.264442 4.799226 3.542061 4.772821 7.307729 36 37 38 39 40 36 H 0.000000 37 H 5.557989 0.000000 38 H 6.594630 2.254393 0.000000 39 H 8.305887 4.692279 2.455317 0.000000 40 H 6.541866 6.324329 4.958293 4.305489 0.000000 41 H 4.141557 4.780618 4.295784 4.956684 2.476809 42 H 2.477152 7.476532 8.788166 10.632760 8.898266 43 H 3.241227 6.980406 8.479808 10.517915 9.471027 41 42 43 41 H 0.000000 42 H 6.570141 0.000000 43 H 7.124610 1.777231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251935 0.0634607 0.0616752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3986547071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.148958 0.082549 -0.053840 Rot= 0.999987 -0.001634 -0.000182 0.004875 Ang= -0.59 deg. B after Tr= -0.169915 0.105161 -0.070357 Rot= 0.999983 -0.002118 -0.000313 0.005514 Ang= -0.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1960 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2527 1766. Error on total polarization charges = 0.01005 SCF Done: E(RM062X) = -1754.22329517 A.U. after 12 cycles NFock= 12 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 0.000677962 0.001153838 -0.000058499 2 9 0.001959688 0.000525269 0.001494331 3 9 0.001692399 0.000562988 0.000878616 4 8 0.000350615 0.001679755 0.004231292 5 1 0.000523588 -0.001200295 -0.003186998 6 7 0.000029621 -0.000765229 0.002352212 7 7 -0.001504860 -0.001018513 -0.000292842 8 7 0.001876912 -0.002298818 0.001295581 9 7 0.001255949 -0.001197872 -0.002688109 10 7 -0.000014214 -0.000822197 -0.002061873 11 6 0.000655046 0.001629130 0.001193983 12 6 -0.000058521 0.001483571 -0.002992608 13 6 -0.001731273 0.000707891 -0.000860063 14 6 -0.001219705 0.001243658 0.000272782 15 6 -0.000779114 0.002649199 0.002269720 16 6 0.000069296 -0.000412754 -0.001296009 17 6 -0.000720035 0.001930159 -0.002319751 18 6 0.000372676 -0.000304198 0.000691948 19 6 -0.002065325 -0.001155883 0.001579993 20 6 -0.002246817 -0.000829093 -0.002177064 21 6 0.000485730 -0.001446598 -0.000931287 22 6 -0.000065437 0.000264702 0.000402912 23 6 -0.000035071 -0.000852923 -0.000449438 24 6 -0.000771059 -0.000442681 -0.000200992 25 6 -0.000428386 -0.000229725 0.000557107 26 6 -0.000795259 0.000846680 0.000707958 27 6 -0.000534268 -0.000705014 -0.001517487 28 6 0.000234614 -0.000873302 -0.001251902 29 6 0.000722091 -0.000495151 -0.001220686 30 6 0.000761446 0.000711589 0.000580348 31 6 -0.000586065 0.002065923 0.005324316 32 1 0.000034153 -0.000185457 -0.000022846 33 1 0.000779147 0.000128675 -0.000457372 34 1 -0.000206127 -0.000962974 0.000591245 35 1 0.000937028 -0.000936284 -0.000232346 36 1 0.000101636 -0.000395630 -0.000212758 37 1 0.000003619 0.000191910 0.000215805 38 1 0.000408983 -0.000556354 -0.000073405 39 1 0.000248543 0.000230203 0.000647789 40 1 -0.000413394 0.000515104 0.000471301 41 1 -0.000034174 0.000099583 -0.000364795 42 1 0.000173111 0.000146992 -0.000328020 43 1 -0.000144751 -0.000679875 -0.000562088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324316 RMS 0.001255384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540427 RMS 0.000815246 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 99 116 117 118 119 120 121 122 123 128 129 130 131 132 136 138 141 143 145 153 155 157 159 169 171 173 179 180 181 185 186 187 188 190 192 194 197 198 158 DE= 4.45D-04 DEPred=-8.06D-07 R=-5.52D+02 Trust test=-5.52D+02 RLast= 2.80D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99992. Iteration 1 RMS(Cart)= 0.07608646 RMS(Int)= 0.00115250 Iteration 2 RMS(Cart)= 0.00238937 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00095 -0.00305 0.00000 -0.00305 3.29515 R2 3.23837 0.00025 0.00069 0.00000 0.00069 3.23906 R3 2.54036 -0.00234 -0.00467 0.00000 -0.00467 2.53569 R4 2.54761 0.00133 0.00223 0.00000 0.00223 2.54984 R5 1.84079 0.00343 0.00725 0.00000 0.00725 1.84804 R6 2.60747 -0.00085 -0.00115 0.00000 -0.00115 2.60632 R7 2.56400 -0.00081 -0.00294 0.00000 -0.00294 2.56106 R8 2.50233 -0.00223 -0.00364 0.00000 -0.00364 2.49869 R9 2.55140 0.00032 0.00045 0.00000 0.00045 2.55185 R10 2.49724 -0.00092 -0.00121 0.00000 -0.00121 2.49602 R11 2.52989 0.00215 0.00415 0.00000 0.00415 2.53403 R12 2.75237 -0.00096 -0.00293 0.00000 -0.00293 2.74944 R13 2.46124 -0.00193 -0.00378 0.00000 -0.00378 2.45746 R14 2.60091 0.00124 0.00290 0.00000 0.00290 2.60381 R15 2.19014 -0.00217 -0.00177 0.00000 -0.00177 2.18836 R16 2.04114 0.00012 0.00043 0.00000 0.00043 2.04157 R17 2.04018 0.00032 0.00142 0.00000 0.00142 2.04160 R18 2.86744 0.00018 -0.00170 0.00000 -0.00170 2.86574 R19 2.05414 0.00010 0.00005 0.00000 0.00005 2.05419 R20 2.06487 0.00017 0.00120 0.00000 0.00120 2.06608 R21 2.94715 0.00139 0.00253 0.00000 0.00253 2.94968 R22 2.78483 -0.00166 -0.00736 0.00000 -0.00736 2.77747 R23 2.80048 0.00004 -0.00082 0.00000 -0.00082 2.79966 R24 2.78588 -0.00070 -0.00454 0.00000 -0.00454 2.78134 R25 2.98364 -0.00140 -0.00297 0.00000 -0.00297 2.98067 R26 2.54319 -0.00016 0.00155 0.00000 0.00155 2.54474 R27 2.04400 0.00104 0.00256 0.00000 0.00256 2.04656 R28 2.75243 -0.00208 -0.00666 0.00000 -0.00666 2.74578 R29 2.54552 -0.00205 -0.00181 0.00000 -0.00181 2.54371 R30 2.06046 -0.00133 -0.00333 0.00000 -0.00333 2.05713 R31 2.51776 -0.00028 0.00075 0.00000 0.00075 2.51851 R32 2.79376 -0.00102 -0.00107 0.00000 -0.00107 2.79269 R33 2.05189 -0.00031 -0.00060 0.00000 -0.00060 2.05130 R34 2.58470 0.00041 0.00086 0.00000 0.00086 2.58556 R35 2.04128 -0.00005 -0.00015 0.00000 -0.00015 2.04113 R36 2.78282 0.00202 0.00495 0.00000 0.00495 2.78778 R37 2.64726 0.00056 0.00105 0.00000 0.00105 2.64831 R38 2.64460 0.00110 0.00248 0.00000 0.00248 2.64708 R39 2.61934 -0.00005 -0.00088 0.00000 -0.00088 2.61846 R40 2.04812 0.00047 0.00125 0.00000 0.00125 2.04937 R41 2.64506 0.00049 0.00102 0.00000 0.00102 2.64608 R42 2.04793 0.00021 0.00066 0.00000 0.00066 2.04859 R43 2.64205 0.00098 0.00170 0.00000 0.00170 2.64375 R44 2.70849 0.00354 0.00885 0.00000 0.00885 2.71734 R45 2.62041 0.00045 0.00037 0.00000 0.00037 2.62078 R46 2.04742 0.00051 0.00148 0.00000 0.00148 2.04889 R47 2.04662 0.00030 0.00065 0.00000 0.00065 2.04727 A1 1.55285 0.00040 0.00081 0.00000 0.00081 1.55365 A2 1.87083 0.00067 -0.00053 0.00000 -0.00053 1.87030 A3 1.79226 0.00088 0.00251 0.00000 0.00251 1.79478 A4 1.79680 -0.00108 -0.00181 0.00000 -0.00181 1.79499 A5 1.91144 0.00035 0.00074 0.00000 0.00074 1.91218 A6 2.09718 -0.00161 0.00029 0.00000 0.00029 2.09746 A7 2.27455 0.00126 -0.00103 0.00000 -0.00103 2.27352 A8 1.94707 0.00074 0.00249 0.00000 0.00249 1.94955 A9 1.99725 0.00093 0.00134 0.00000 0.00134 1.99859 A10 2.15965 -0.00037 -0.00004 0.00000 -0.00004 2.15961 A11 2.12628 -0.00056 -0.00130 0.00000 -0.00130 2.12498 A12 1.92697 -0.00107 -0.00276 0.00000 -0.00276 1.92421 A13 2.21853 -0.00006 -0.00158 0.00000 -0.00158 2.21695 A14 2.13746 0.00115 0.00455 0.00000 0.00455 2.14201 A15 1.91794 0.00180 0.00617 0.00000 0.00617 1.92410 A16 1.88939 -0.00018 -0.00121 0.00000 -0.00121 1.88818 A17 1.91005 -0.00149 -0.00590 0.00000 -0.00590 1.90415 A18 1.95662 0.00045 0.00652 0.00000 0.00652 1.96314 A19 1.88288 -0.00112 -0.00960 0.00000 -0.00960 1.87327 A20 1.90670 0.00049 0.00373 0.00000 0.00373 1.91043 A21 1.98583 -0.00145 -0.00635 0.00000 -0.00635 1.97949 A22 2.00163 -0.00013 0.00417 0.00000 0.00417 2.00580 A23 2.00903 -0.00044 -0.00701 0.00000 -0.00701 2.00202 A24 2.10763 0.00192 0.00973 0.00000 0.00973 2.11736 A25 2.10523 0.00131 0.00327 0.00000 0.00327 2.10851 A26 2.03908 -0.00112 -0.00710 0.00000 -0.00710 2.03198 A27 2.15153 0.00148 -0.00423 0.00000 -0.00423 2.14731 A28 1.94564 -0.00017 0.00188 0.00000 0.00188 1.94752 A29 2.06957 -0.00017 0.00692 0.00000 0.00692 2.07649 A30 2.10342 0.00046 0.00318 0.00000 0.00318 2.10660 A31 2.10472 -0.00041 -0.00462 0.00000 -0.00462 2.10010 A32 2.08417 0.00003 0.00122 0.00000 0.00122 2.08539 A33 2.09429 0.00038 0.00331 0.00000 0.00331 2.09759 A34 2.11331 -0.00052 -0.00363 0.00000 -0.00363 2.10968 A35 2.07358 0.00024 0.00068 0.00000 0.00068 2.07426 A36 2.08323 0.00012 -0.00151 0.00000 -0.00151 2.08172 A37 2.01351 0.00009 0.00400 0.00000 0.00400 2.01752 A38 2.06943 -0.00022 -0.00414 0.00000 -0.00414 2.06529 A39 2.18171 0.00011 -0.00081 0.00000 -0.00081 2.18091 A40 2.15846 0.00066 -0.00505 0.00000 -0.00505 2.15341 A41 2.06325 0.00016 -0.00259 0.00000 -0.00259 2.06066 A42 2.11903 0.00076 0.00999 0.00000 0.00999 2.12902 A43 2.08706 -0.00072 -0.00209 0.00000 -0.00209 2.08497 A44 2.18382 -0.00164 0.00003 0.00000 0.00003 2.18384 A45 2.03171 0.00085 0.00043 0.00000 0.00043 2.03214 A46 2.13927 -0.00138 -0.01085 0.00000 -0.01085 2.12842 A47 1.93549 0.00051 -0.00039 0.00000 -0.00039 1.93510 A48 1.94518 0.00061 0.00432 0.00000 0.00432 1.94950 A49 1.99298 0.00006 -0.00012 0.00000 -0.00012 1.99286 A50 2.19081 -0.00008 0.00157 0.00000 0.00157 2.19238 A51 2.09914 0.00002 -0.00126 0.00000 -0.00126 2.09788 A52 1.93210 -0.00035 0.00005 0.00000 0.00005 1.93215 A53 2.09808 0.00047 0.00192 0.00000 0.00192 2.10000 A54 2.25300 -0.00012 -0.00197 0.00000 -0.00197 2.25103 A55 1.99966 -0.00086 -0.00316 0.00000 -0.00316 1.99650 A56 2.07847 0.00041 -0.00009 0.00000 -0.00009 2.07839 A57 2.20505 0.00044 0.00324 0.00000 0.00324 2.20829 A58 2.11550 0.00017 0.00109 0.00000 0.00109 2.11659 A59 2.08706 0.00026 0.00040 0.00000 0.00040 2.08746 A60 2.08062 -0.00043 -0.00148 0.00000 -0.00148 2.07914 A61 2.10524 0.00038 0.00138 0.00000 0.00138 2.10661 A62 2.10258 -0.00035 -0.00133 0.00000 -0.00133 2.10125 A63 2.07537 -0.00003 -0.00006 0.00000 -0.00006 2.07531 A64 2.08629 0.00035 0.00082 0.00000 0.00082 2.08711 A65 2.09798 0.00043 0.00429 0.00000 0.00429 2.10227 A66 2.09890 -0.00078 -0.00511 0.00000 -0.00511 2.09380 A67 2.10191 -0.00058 -0.00190 0.00000 -0.00190 2.10000 A68 2.09147 0.00011 -0.00057 0.00000 -0.00057 2.09090 A69 2.08977 0.00048 0.00251 0.00000 0.00251 2.09228 A70 2.08578 0.00036 0.00154 0.00000 0.00154 2.08732 A71 2.09824 -0.00071 -0.00490 0.00000 -0.00490 2.09334 A72 2.09915 0.00035 0.00337 0.00000 0.00337 2.10252 A73 2.10654 -0.00008 -0.00036 0.00000 -0.00036 2.10617 A74 2.07961 -0.00011 -0.00129 0.00000 -0.00129 2.07832 A75 2.09702 0.00020 0.00167 0.00000 0.00167 2.09869 A76 3.14574 -0.00029 -0.00406 0.00000 -0.00406 3.14167 A77 3.15426 -0.00079 -0.01263 0.00000 -0.01263 3.14163 D1 0.00708 0.00017 0.00153 0.00000 0.00153 0.00860 D2 3.12423 0.00038 0.01341 0.00000 0.01341 3.13764 D3 -0.01256 0.00001 0.00352 0.00000 0.00352 -0.00904 D4 3.12682 -0.00013 0.00491 0.00000 0.00491 3.13173 D5 -0.86208 -0.00053 -0.03597 0.00000 -0.03597 -0.89805 D6 1.66594 0.00068 -0.02155 0.00000 -0.02155 1.64439 D7 2.88681 -0.00016 -0.02286 0.00000 -0.02286 2.86395 D8 -0.00552 -0.00019 -0.00122 0.00000 -0.00122 -0.00673 D9 3.13416 0.00000 0.00040 0.00000 0.00040 3.13456 D10 -0.00032 0.00031 0.00582 0.00000 0.00582 0.00551 D11 -3.11961 -0.00038 -0.01174 0.00000 -0.01174 -3.13134 D12 -0.00851 0.00021 0.00721 0.00000 0.00721 -0.00131 D13 3.13916 0.00014 -0.00542 0.00000 -0.00542 3.13374 D14 0.00878 -0.00001 -0.00371 0.00000 -0.00371 0.00508 D15 -3.13094 -0.00020 -0.00529 0.00000 -0.00529 -3.13623 D16 0.00574 -0.00034 -0.00857 0.00000 -0.00857 -0.00283 D17 3.12625 0.00029 0.00801 0.00000 0.00801 3.13427 D18 3.14044 -0.00028 0.00574 0.00000 0.00574 -3.13700 D19 -0.02223 0.00035 0.02232 0.00000 0.02232 0.00010 D20 -0.89757 0.00145 0.06996 0.00000 0.06996 -0.82761 D21 -3.03966 -0.00011 0.05878 0.00000 0.05878 -2.98088 D22 1.16698 0.00026 0.05837 0.00000 0.05837 1.22534 D23 2.25154 0.00138 0.05436 0.00000 0.05436 2.30589 D24 0.10944 -0.00018 0.04318 0.00000 0.04318 0.15262 D25 -1.96711 0.00018 0.04277 0.00000 0.04277 -1.92434 D26 0.00054 -0.00030 -0.00612 0.00000 -0.00612 -0.00558 D27 -3.11802 -0.00050 -0.01734 0.00000 -0.01734 -3.13537 D28 -0.01073 0.00032 0.00905 0.00000 0.00905 -0.00168 D29 3.13470 0.00036 0.01065 0.00000 0.01065 -3.13784 D30 1.19719 -0.00083 0.01057 0.00000 0.01057 1.20776 D31 -1.28984 -0.00122 -0.00220 0.00000 -0.00220 -1.29204 D32 -2.58847 -0.00197 -0.00764 0.00000 -0.00764 -2.59612 D33 -2.98410 0.00047 0.01766 0.00000 0.01766 -2.96644 D34 0.81206 0.00008 0.00489 0.00000 0.00489 0.81695 D35 -0.48658 -0.00067 -0.00055 0.00000 -0.00055 -0.48713 D36 -0.88407 0.00061 0.01990 0.00000 0.01990 -0.86417 D37 2.91209 0.00022 0.00713 0.00000 0.00713 2.91922 D38 1.61345 -0.00053 0.00169 0.00000 0.00169 1.61514 D39 -0.01818 -0.00084 -0.02170 0.00000 -0.02170 -0.03988 D40 -2.55507 -0.00109 -0.00505 0.00000 -0.00505 -2.56011 D41 2.46336 -0.00090 -0.01234 0.00000 -0.01234 2.45102 D42 -0.07353 -0.00115 0.00431 0.00000 0.00431 -0.06922 D43 0.09365 -0.00042 -0.01963 0.00000 -0.01963 0.07402 D44 2.67763 -0.00054 -0.00817 0.00000 -0.00817 2.66946 D45 -2.39588 0.00106 -0.00149 0.00000 -0.00149 -2.39737 D46 0.18809 0.00094 0.00997 0.00000 0.00997 0.19806 D47 -2.88402 -0.00105 0.01385 0.00000 0.01385 -2.87017 D48 0.25393 -0.00062 0.03259 0.00000 0.03259 0.28652 D49 -0.27852 -0.00022 -0.00260 0.00000 -0.00260 -0.28112 D50 2.85943 0.00021 0.01614 0.00000 0.01614 2.87557 D51 2.28168 0.00014 0.01764 0.00000 0.01764 2.29932 D52 -0.86355 0.00057 0.03638 0.00000 0.03638 -0.82717 D53 0.10511 -0.00088 -0.04282 0.00000 -0.04282 0.06228 D54 3.07122 0.00051 -0.00458 0.00000 -0.00458 3.06664 D55 -2.45990 -0.00079 -0.02426 0.00000 -0.02426 -2.48416 D56 0.50621 0.00060 0.01398 0.00000 0.01398 0.52020 D57 1.27587 -0.00090 -0.04630 0.00000 -0.04630 1.22957 D58 -2.04120 0.00048 -0.00805 0.00000 -0.00805 -2.04926 D59 -0.18783 -0.00050 -0.01861 0.00000 -0.01861 -0.20645 D60 -2.54583 -0.00055 -0.01263 0.00000 -0.01263 -2.55846 D61 2.31869 -0.00035 0.00324 0.00000 0.00324 2.32194 D62 -0.03930 -0.00040 0.00923 0.00000 0.00923 -0.03008 D63 3.11439 0.00063 0.01959 0.00000 0.01959 3.13398 D64 -0.20226 -0.00042 -0.00772 0.00000 -0.00772 -0.20998 D65 -0.02355 0.00021 0.00072 0.00000 0.00072 -0.02282 D66 2.94299 -0.00085 -0.02659 0.00000 -0.02659 2.91640 D67 -2.81546 -0.00059 -0.01828 0.00000 -0.01828 -2.83374 D68 0.52136 -0.00050 -0.01334 0.00000 -0.01334 0.50802 D69 0.49719 0.00052 0.00891 0.00000 0.00891 0.50609 D70 -2.44918 0.00061 0.01384 0.00000 0.01384 -2.43533 D71 -0.27336 0.00008 0.00301 0.00000 0.00301 -0.27035 D72 2.65872 -0.00006 -0.00267 0.00000 -0.00267 2.65605 D73 2.72271 0.00060 0.02395 0.00000 0.02395 2.74666 D74 -0.23764 -0.00076 -0.01449 0.00000 -0.01449 -0.25213 D75 -0.15788 0.00002 0.04533 0.00000 0.04533 -0.11255 D76 2.95790 0.00024 0.05789 0.00000 0.05789 3.01579 D77 1.16374 0.00002 0.04324 0.00000 0.04324 1.20698 D78 -2.00366 0.00024 0.05580 0.00000 0.05580 -1.94786 D79 -2.76520 0.00003 0.03532 0.00000 0.03532 -2.72988 D80 0.35058 0.00025 0.04788 0.00000 0.04788 0.39846 D81 0.01594 -0.00020 -0.00782 0.00000 -0.00782 0.00812 D82 -3.12981 -0.00024 -0.00958 0.00000 -0.00958 -3.13939 D83 -3.12319 -0.00004 -0.00937 0.00000 -0.00937 -3.13256 D84 0.01424 -0.00008 -0.01113 0.00000 -0.01113 0.00312 D85 -2.97786 -0.00012 -0.08293 0.00000 -0.08293 -3.06079 D86 0.16032 -0.00006 -0.07819 0.00000 -0.07819 0.08213 D87 0.16807 -0.00008 -0.08110 0.00000 -0.08110 0.08697 D88 -2.97694 -0.00001 -0.07636 0.00000 -0.07636 -3.05330 D89 -3.14149 0.00015 0.00600 0.00000 0.00600 -3.13548 D90 0.00175 0.00034 0.00994 0.00000 0.00994 0.01169 D91 0.00351 0.00008 0.00128 0.00000 0.00128 0.00479 D92 -3.13644 0.00027 0.00522 0.00000 0.00522 -3.13122 D93 -3.13888 -0.00017 -0.00773 0.00000 -0.00773 3.13657 D94 -0.00500 0.00007 0.00108 0.00000 0.00108 -0.00392 D95 -0.00063 -0.00010 -0.00309 0.00000 -0.00309 -0.00372 D96 3.13324 0.00013 0.00573 0.00000 0.00573 3.13897 D97 -0.00353 -0.00003 0.00109 0.00000 0.00109 -0.00244 D98 3.13488 0.00017 0.00694 0.00000 0.00694 -3.14136 D99 3.13645 -0.00022 -0.00280 0.00000 -0.00280 3.13365 D100 -0.00832 -0.00002 0.00305 0.00000 0.00305 -0.00527 D101 0.00069 0.00001 -0.00171 0.00000 -0.00171 -0.00102 D102 -3.13174 -0.00012 -0.00932 0.00000 -0.00932 -3.14106 D103 -3.13772 -0.00020 -0.00755 0.00000 -0.00755 3.13791 D104 0.01304 -0.00032 -0.01516 0.00000 -0.01516 -0.00213 D105 0.00214 -0.00003 -0.00007 0.00000 -0.00007 0.00207 D106 -3.13263 -0.00023 -0.00804 0.00000 -0.00804 -3.14068 D107 3.13457 0.00009 0.00754 0.00000 0.00754 -3.14108 D108 -0.00020 -0.00010 -0.00044 0.00000 -0.00044 -0.00064 D109 -0.00216 0.00008 0.00249 0.00000 0.00249 0.00033 D110 -3.13596 -0.00016 -0.00642 0.00000 -0.00642 3.14081 D111 3.13261 0.00027 0.01047 0.00000 0.01047 -3.14010 D112 -0.00119 0.00003 0.00157 0.00000 0.00157 0.00038 Item Value Threshold Converged? Maximum Force 0.003540 0.000002 NO RMS Force 0.000815 0.000001 NO Maximum Displacement 0.318740 0.000006 NO RMS Displacement 0.076521 0.000004 NO Predicted change in Energy=-2.190491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647687 5.300747 7.297137 2 9 0 -1.111970 7.920076 3.843274 3 9 0 3.888084 9.620379 3.883293 4 8 0 3.115750 5.624553 4.903888 5 1 0 3.257709 5.387615 3.965763 6 7 0 5.256065 7.457503 0.950062 7 7 0 4.349638 6.053476 2.457946 8 7 0 4.951283 7.088911 3.081982 9 7 0 2.054299 7.542767 8.479302 10 7 0 -0.391622 9.413804 15.446192 11 6 0 4.555654 6.320462 1.180883 12 6 0 5.483229 7.915190 2.169594 13 6 0 4.939668 7.174106 4.534382 14 6 0 3.540033 6.927157 5.063303 15 6 0 2.419458 8.005245 4.927430 16 6 0 1.063657 7.508733 4.595514 17 6 0 0.116953 8.359243 4.155331 18 6 0 0.345089 9.790630 4.256819 19 6 0 1.632616 10.179555 4.202765 20 6 0 2.658368 9.344308 4.365209 21 6 0 3.075660 7.577941 6.296622 22 6 0 2.296550 6.917826 7.364900 23 6 0 1.009769 5.522381 8.872533 24 6 0 1.324016 6.764998 9.351257 25 6 0 0.953312 7.318416 10.667543 26 6 0 0.295286 6.536328 11.626358 27 6 0 -0.053833 7.070365 12.856354 28 6 0 0.257407 8.404934 13.143997 29 6 0 0.917753 9.195939 12.197691 30 6 0 1.261209 8.651173 10.969426 31 6 0 -0.102137 8.963722 14.419224 32 1 0 4.187643 5.673110 0.398153 33 1 0 6.010866 8.819124 2.437369 34 1 0 0.834836 6.457887 4.722950 35 1 0 -0.486493 10.426411 4.555605 36 1 0 3.702713 8.372144 6.689506 37 1 0 0.446103 4.733497 9.348558 38 1 0 0.055586 5.499400 11.417988 39 1 0 -0.562587 6.461656 13.595167 40 1 0 1.156494 10.228339 12.427261 41 1 0 1.772095 9.254364 10.228583 42 1 0 5.325931 8.149192 4.820109 43 1 0 5.585173 6.392397 4.943776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138654 0.000000 3 F 5.944151 5.281399 0.000000 4 O 2.826253 4.926251 4.195800 0.000000 5 H 3.701049 5.051976 4.280241 0.977941 0.000000 6 N 7.612973 7.009745 3.892717 4.855244 4.168012 7 N 5.593291 5.935697 3.868778 2.772919 1.977168 8 N 5.646132 6.167126 2.860213 2.972013 2.558060 9 N 2.567002 5.626755 5.366799 4.194020 5.144405 10 N 9.353240 11.720828 12.331228 11.738836 12.701498 11 C 6.848698 6.462899 4.317189 4.051960 3.210985 12 C 6.916530 6.804255 2.896363 4.281160 3.816779 13 C 4.688222 6.136484 2.741167 2.421637 2.518703 14 C 3.349059 4.910753 2.960913 1.379205 1.911672 15 C 3.677696 3.695082 2.419864 2.480539 2.911951 16 C 3.537663 2.338466 3.597735 2.802912 3.116022 17 C 4.644189 1.341827 3.985712 4.126942 4.327916 18 C 5.576679 2.406868 3.566697 5.044944 5.287212 19 C 5.777381 3.573126 2.345609 4.841416 5.065549 20 C 5.095887 4.064025 1.349319 3.786284 4.021714 21 C 2.868057 4.865411 3.264313 2.399384 3.203681 22 C 1.743720 5.002436 4.685975 2.898314 3.849610 23 C 1.714039 5.961893 7.069002 4.493967 5.398868 24 C 2.543266 6.132382 6.680290 4.928491 5.885567 25 C 3.989082 7.155279 7.741961 6.384750 7.345208 26 C 4.700830 8.029416 9.076046 7.346969 8.293383 27 C 6.077138 9.114673 10.127048 8.682071 9.635380 28 C 6.764216 9.413486 10.020966 9.154237 10.116620 29 C 6.302440 8.691598 8.839243 8.413416 9.367143 30 C 4.986023 7.546425 7.619259 7.027838 7.980483 31 C 8.197767 10.675189 11.285340 10.585201 11.547811 32 H 7.361115 6.708474 5.274170 4.631734 3.697855 33 H 7.418467 7.315713 2.690522 4.966960 4.657372 34 H 2.937029 2.588799 4.475344 2.435109 2.754837 35 H 6.192185 2.679618 4.498736 6.012928 6.305270 36 H 3.745107 5.611291 3.076895 3.328996 4.064999 37 H 2.444158 6.549048 8.099258 5.260808 6.107985 38 H 4.422179 8.037360 9.404368 7.198179 8.111827 39 H 6.774821 9.875637 11.140309 9.474663 10.415067 40 H 7.130259 9.173812 8.990583 9.035191 9.972194 41 H 4.923407 7.132343 6.698812 6.582805 7.508775 42 H 5.270558 6.515618 2.260402 3.356444 3.554400 43 H 4.715274 6.956770 3.797973 2.586354 2.717202 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182177 6.613871 6.142438 0.000000 10 N 15.679964 14.229050 13.668410 7.617143 0.000000 11 C 1.355255 1.320839 2.088352 7.811384 15.412441 12 C 1.322248 2.198671 1.340953 7.190873 14.595470 13 C 3.609401 2.432187 1.454943 4.901393 12.349352 14 C 4.488294 2.864727 2.437913 3.775636 11.377421 15 C 4.915874 3.692336 3.264274 3.600419 10.978641 16 C 5.555919 4.181464 4.192930 4.008284 11.112351 17 C 6.123508 5.110117 5.112393 4.807980 11.351400 18 C 6.363632 5.765299 5.467774 5.079730 11.219929 19 C 5.578443 5.239383 4.671380 5.041749 11.449828 20 C 4.687354 4.162646 3.462794 4.531689 11.493278 21 C 5.775325 4.322319 3.753801 2.410084 9.955253 22 C 7.085205 5.388920 5.041850 1.300434 8.874878 23 C 9.194632 7.251462 7.177744 2.308167 7.766600 24 C 9.301648 7.561639 7.250227 1.377876 6.863513 25 C 10.628380 8.973994 8.577713 2.459859 5.388412 26 C 11.808522 10.036468 9.746281 3.743128 4.831443 27 C 13.042418 11.338055 10.981341 4.881186 3.508998 28 C 13.212731 11.681926 11.180721 5.072626 2.595989 29 C 12.179995 10.794236 10.188477 4.225061 3.509229 30 C 10.852252 9.419751 8.846981 2.838711 4.832689 31 C 14.573858 13.090454 12.553287 6.477037 1.158032 32 H 2.151787 2.100874 3.128990 8.564563 16.168053 33 H 2.153094 3.226284 2.128821 7.334061 14.511201 34 H 5.897557 4.200907 4.476170 4.095636 11.190601 35 H 7.402117 6.849153 6.548273 5.492397 10.937973 36 H 6.015870 4.868350 4.027386 2.570701 9.722560 37 H 10.054387 8.028728 8.069361 3.351701 7.732282 38 H 11.851440 9.951293 9.797111 4.099522 5.634623 39 H 13.955182 12.179255 11.887946 5.847133 3.488653 40 H 12.498404 11.269999 10.563648 4.858470 3.489137 41 H 10.072622 8.790461 8.116053 2.463572 5.650711 42 H 3.931994 3.305296 2.070179 4.945808 12.132736 43 H 4.146386 2.796563 2.086438 5.127413 12.455991 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481685 2.537102 0.000000 14 C 4.058664 3.622950 1.516483 0.000000 15 C 4.630167 4.123162 2.682674 1.560905 0.000000 16 C 5.026504 5.057955 3.890910 2.586406 1.481516 17 C 5.718919 5.739098 4.980644 3.820047 2.454176 18 C 6.263570 5.854423 5.294658 4.365497 2.817858 19 C 5.706884 4.907989 4.480993 3.867410 2.423197 20 C 4.783646 3.852654 3.153209 2.665949 1.471822 21 C 5.471967 4.789831 2.596748 1.469775 1.577301 22 C 6.610783 6.175828 3.881183 2.616043 2.671862 23 C 8.507156 8.406352 6.082092 4.783917 4.869874 24 C 8.797506 8.378441 6.036770 4.829449 4.723182 25 C 10.196543 9.648389 7.316250 6.184797 5.964076 26 C 11.282964 10.874115 8.501363 7.331768 7.179516 27 C 12.574830 12.065638 9.705721 8.583008 8.358170 28 C 12.881617 12.164973 9.877448 8.846303 8.505656 29 C 11.952939 11.092638 8.887627 7.932416 7.518614 30 C 10.587784 9.787960 7.557948 6.561064 6.185829 31 C 14.280599 13.503672 11.239778 10.244328 9.867688 32 H 1.080353 3.137430 4.463958 4.873978 5.392559 33 H 3.152730 1.080371 2.872458 4.071865 4.445336 34 H 5.139028 5.500083 4.171112 2.766612 2.224221 35 H 7.326037 6.901946 6.326229 5.358680 3.800638 36 H 5.939852 4.879410 2.758607 2.181511 2.210491 37 H 9.279967 9.329166 7.023176 5.722583 5.843359 38 H 11.212631 10.992185 8.604820 7.386602 7.348095 39 H 13.428729 13.008011 10.624510 9.478443 9.295424 40 H 12.381712 11.370620 9.270290 8.414686 7.923678 41 H 9.910442 8.972915 6.839950 5.934780 5.484669 42 H 4.145063 2.665469 1.087029 2.177601 2.912014 43 H 3.901852 3.166287 1.093320 2.117275 3.552929 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416218 1.453002 0.000000 19 C 2.758851 2.369181 1.346072 0.000000 20 C 2.442433 2.733714 2.358434 1.332740 0.000000 21 C 2.635663 3.734904 4.063596 3.637996 2.650385 22 C 3.088478 4.138799 4.660619 4.591164 3.875161 23 C 4.716077 5.576459 6.321754 6.624495 6.135223 24 C 4.820583 5.567429 6.005501 6.185580 5.770096 25 C 6.076012 6.647685 6.897765 7.102177 6.835997 26 C 7.139239 7.692273 8.056244 8.376830 8.135919 27 C 8.347600 8.797623 9.028343 9.348571 9.199260 28 C 8.633063 8.989879 8.994986 9.218791 9.149544 29 C 7.788520 8.125324 7.983674 8.086864 8.024931 30 C 6.478499 6.915666 6.869988 6.947057 6.785880 31 C 9.999067 10.284011 10.205795 10.433774 10.433045 32 H 5.544966 6.156477 6.827042 6.427386 5.617287 33 H 5.554241 6.156386 6.029532 4.912888 3.902772 34 H 1.082994 2.110143 3.400634 3.841596 3.432881 35 H 3.304149 2.190331 1.088586 2.162419 3.331269 36 H 3.477773 4.390887 4.382204 3.706201 2.727291 37 H 5.538478 6.342238 7.177089 7.585944 7.140550 38 H 7.183299 7.805681 8.353491 8.743588 8.443902 39 H 9.205150 9.652622 9.955435 10.337258 10.191975 40 H 8.291027 8.543945 8.222292 8.238410 8.248261 41 H 5.939745 6.358076 6.163270 6.098025 5.930659 42 H 4.315972 5.255426 5.274505 4.259585 2.958231 43 H 4.670290 5.864432 6.283183 5.523982 4.196988 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865867 3.587786 2.539880 1.475229 0.000000 26 C 6.100944 4.723412 3.020286 2.507321 1.401423 27 C 7.285701 5.975252 4.404354 3.778547 2.422141 28 C 7.450705 6.306153 5.207741 4.267542 2.792424 29 C 6.488227 5.517858 4.955823 3.765197 2.422336 30 C 5.126320 4.131469 3.774854 2.485975 1.400776 31 C 8.831503 7.726764 6.621552 5.705487 4.230380 32 H 6.297367 7.325375 9.051890 9.463121 10.891662 33 H 5.004978 6.456906 8.791519 8.601619 9.775824 34 H 2.958422 3.054186 4.257324 4.664209 6.007723 35 H 4.881994 5.286553 6.702550 6.299378 7.006315 36 H 1.085501 2.132720 4.487616 3.914848 4.949174 37 H 4.931506 3.482865 1.080119 2.213083 2.945978 38 H 6.298379 4.843695 2.718518 2.735331 2.162846 39 H 8.231141 6.870152 5.065355 4.654251 3.406313 40 H 6.949283 6.155219 5.899463 4.635147 3.406690 41 H 4.468780 3.732981 4.043230 2.677203 2.147320 42 H 2.751388 4.143594 6.477000 6.201824 7.348637 43 H 3.087615 4.117397 6.093142 6.141839 7.421129 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407562 1.400244 0.000000 29 C 2.790595 2.428144 1.399014 0.000000 30 C 2.416017 2.790840 2.407698 1.386855 0.000000 31 C 3.721598 2.455544 1.437957 2.455465 3.722567 32 H 11.915040 13.234395 13.614924 12.740942 11.365945 33 H 11.059680 12.181707 12.161650 11.015701 9.766445 34 H 6.924905 8.204701 8.662474 7.960877 6.634061 35 H 8.107988 8.963965 8.854390 7.866857 6.880628 36 H 6.273220 7.337321 7.316533 6.226937 4.935232 37 H 2.908834 4.244469 5.283976 5.315393 4.317383 38 H 1.084478 2.132791 3.385553 3.875006 3.404175 39 H 2.148891 1.084067 2.156913 3.408907 3.874884 40 H 3.874799 3.409078 2.155661 1.084227 2.150279 41 H 3.394475 3.874151 3.393442 2.147254 1.083371 42 H 8.615901 9.730723 9.748972 8.657738 7.388373 43 H 8.524114 9.739965 9.983938 9.069947 7.752883 31 32 33 34 35 31 C 0.000000 32 H 15.027334 0.000000 33 H 13.451935 4.168926 0.000000 34 H 10.058571 5.528206 6.131118 0.000000 35 H 9.978886 7.856579 7.020397 4.186060 0.000000 36 H 8.635704 6.863022 4.858810 3.969439 5.130595 37 H 6.626237 9.746372 9.768494 4.951857 7.500094 38 H 4.586264 11.770338 11.275524 6.808044 8.465317 39 H 2.674214 14.048049 13.162993 8.981594 9.871107 40 H 2.674196 13.215045 11.195926 8.583483 8.043731 41 H 4.599857 10.737672 8.880294 6.245857 6.217523 42 H 11.057594 5.194264 2.568150 4.799988 6.248197 43 H 11.346423 4.809694 3.514583 4.755918 7.299937 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626669 2.240904 0.000000 39 H 8.338519 4.694430 2.459305 0.000000 40 H 6.546031 6.338481 4.959183 4.301993 0.000000 41 H 4.126822 4.792800 4.296608 4.958209 2.482292 42 H 2.485798 7.482416 8.850421 10.701592 8.920528 43 H 3.242010 6.968795 8.560912 10.613497 9.504220 41 42 43 41 H 0.000000 42 H 6.565268 0.000000 43 H 7.117556 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277864 0.0637791 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4076329899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-121980.chk" B after Tr= 0.002072 -0.001311 0.000790 Rot= 1.000000 0.000030 0.000008 -0.000065 Ang= 0.01 deg. B after Tr= 0.151817 -0.082205 0.054958 Rot= 0.999986 0.001664 0.000190 -0.004940 Ang= 0.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 1 cycles NFock= 1 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 0.000000018 -0.000000548 -0.000000723 2 9 0.000001151 0.000001892 0.000000192 3 9 0.000000533 0.000001578 0.000001334 4 8 0.000000528 0.000000863 -0.000000895 5 1 0.000000145 0.000001772 -0.000000190 6 7 0.000001209 0.000003081 0.000000763 7 7 -0.000000089 0.000001492 -0.000000702 8 7 0.000000875 0.000001845 0.000000227 9 7 0.000000359 -0.000000807 -0.000001164 10 7 -0.000000518 -0.000003437 0.000000797 11 6 -0.000000050 0.000002443 0.000000528 12 6 -0.000000427 0.000001850 -0.000001453 13 6 0.000000689 0.000001230 -0.000000825 14 6 -0.000000794 -0.000000926 -0.000000863 15 6 0.000001385 0.000001749 0.000001023 16 6 -0.000000270 0.000001788 -0.000000517 17 6 -0.000000741 -0.000000792 -0.000000099 18 6 0.000000151 0.000002308 0.000000717 19 6 0.000001690 0.000000379 0.000000708 20 6 -0.000001431 0.000001410 0.000000755 21 6 -0.000000638 0.000000518 -0.000000900 22 6 0.000000150 0.000000470 0.000000283 23 6 -0.000000830 -0.000000813 -0.000001476 24 6 -0.000000158 -0.000001553 0.000000036 25 6 -0.000000580 -0.000001632 -0.000000116 26 6 -0.000000457 -0.000002288 -0.000000678 27 6 -0.000000888 -0.000001949 0.000000161 28 6 -0.000000359 -0.000002984 0.000000206 29 6 -0.000000129 -0.000001995 0.000000319 30 6 -0.000000027 -0.000001260 0.000000930 31 6 -0.000000526 -0.000003828 0.000000096 32 1 0.000000472 0.000002733 -0.000000553 33 1 0.000000268 0.000001935 0.000001279 34 1 0.000000177 0.000001172 -0.000000506 35 1 -0.000000017 0.000000920 0.000001313 36 1 -0.000000023 -0.000000096 0.000000833 37 1 -0.000000226 -0.000001139 -0.000001351 38 1 -0.000000044 -0.000001863 -0.000000995 39 1 -0.000000311 -0.000002790 -0.000000709 40 1 -0.000000343 -0.000002563 0.000001111 41 1 -0.000000062 -0.000001392 0.000000656 42 1 0.000000195 0.000000735 0.000000897 43 1 -0.000000059 0.000000491 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003828 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001065 RMS 0.000000287 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 128 129 130 131 132 136 138 141 143 145 153 155 157 159 169 171 173 179 180 181 185 186 187 188 190 192 194 197 198 199 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00033 0.00184 0.00258 0.00374 Eigenvalues --- 0.00978 0.01017 0.01278 0.01524 0.01665 Eigenvalues --- 0.01728 0.01824 0.01864 0.01938 0.01986 Eigenvalues --- 0.02031 0.02071 0.02130 0.02147 0.02164 Eigenvalues --- 0.02182 0.02199 0.02217 0.02248 0.02300 Eigenvalues --- 0.02360 0.02521 0.02673 0.02809 0.03029 Eigenvalues --- 0.03079 0.03554 0.03615 0.05012 0.05375 Eigenvalues --- 0.05718 0.05941 0.06325 0.06708 0.07074 Eigenvalues --- 0.07188 0.07937 0.08963 0.09753 0.11396 Eigenvalues --- 0.12550 0.13712 0.14175 0.14528 0.15015 Eigenvalues --- 0.15422 0.15543 0.15812 0.15998 0.16082 Eigenvalues --- 0.16183 0.16365 0.17529 0.18598 0.20583 Eigenvalues --- 0.21188 0.21845 0.22090 0.22508 0.22874 Eigenvalues --- 0.23050 0.23840 0.24291 0.24718 0.25028 Eigenvalues --- 0.25404 0.25625 0.26305 0.27049 0.28061 Eigenvalues --- 0.28810 0.29526 0.30382 0.31264 0.31928 Eigenvalues --- 0.32512 0.32649 0.33927 0.34172 0.34426 Eigenvalues --- 0.34749 0.35075 0.35178 0.35396 0.35409 Eigenvalues --- 0.35459 0.35552 0.35620 0.35798 0.35930 Eigenvalues --- 0.36125 0.36401 0.37705 0.39576 0.40145 Eigenvalues --- 0.42282 0.42699 0.44856 0.45739 0.45849 Eigenvalues --- 0.46614 0.47719 0.48420 0.49037 0.49179 Eigenvalues --- 0.50407 0.51097 0.52460 0.52690 0.53327 Eigenvalues --- 0.54553 0.55663 0.56092 0.60520 0.61257 Eigenvalues --- 0.63905 0.66941 1.28806 Eigenvalue 1 is 1.08D-05 Eigenvector: D85 D86 D87 D88 D6 1 0.46411 0.44045 0.44003 0.41638 -0.14958 D7 D5 D77 D75 D79 1 -0.14703 -0.12690 0.12044 0.12008 0.11876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 RFO step: Lambda=-9.05385162D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99898 0.00102 Iteration 1 RMS(Cart)= 0.00052746 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 0.00000 0.00000 3.29516 R2 3.23906 0.00000 -0.00000 0.00002 0.00002 3.23908 R3 2.53569 -0.00000 0.00000 -0.00003 -0.00002 2.53566 R4 2.54984 0.00000 -0.00000 0.00002 0.00002 2.54986 R5 1.84804 -0.00000 -0.00001 0.00003 0.00002 1.84806 R6 2.60632 -0.00000 0.00000 -0.00001 -0.00001 2.60631 R7 2.56106 0.00000 0.00000 -0.00001 -0.00001 2.56105 R8 2.49869 -0.00000 0.00000 -0.00002 -0.00002 2.49867 R9 2.55185 -0.00000 -0.00000 0.00001 0.00001 2.55186 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53403 0.00000 -0.00000 0.00002 0.00002 2.53405 R12 2.74944 -0.00000 0.00000 -0.00001 -0.00001 2.74943 R13 2.45746 -0.00000 0.00000 -0.00002 -0.00001 2.45745 R14 2.60381 0.00000 -0.00000 0.00001 0.00001 2.60382 R15 2.18836 0.00000 0.00000 -0.00001 -0.00001 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00001 0.00001 2.04161 R18 2.86574 0.00000 0.00000 0.00001 0.00001 2.86575 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06607 R21 2.94968 -0.00000 -0.00000 0.00000 -0.00000 2.94968 R22 2.77747 0.00000 0.00001 -0.00002 -0.00001 2.77746 R23 2.79966 0.00000 0.00000 -0.00000 -0.00000 2.79966 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00000 2.78134 R25 2.98067 -0.00000 0.00000 -0.00003 -0.00003 2.98064 R26 2.54474 -0.00000 -0.00000 0.00001 0.00001 2.54475 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74578 0.00000 0.00001 -0.00001 -0.00001 2.74577 R29 2.54371 0.00000 0.00000 -0.00001 -0.00001 2.54370 R30 2.05713 0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51851 -0.00000 -0.00000 -0.00001 -0.00001 2.51850 R32 2.79269 0.00000 0.00000 -0.00001 -0.00001 2.79269 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00001 2.05129 R34 2.58556 0.00000 -0.00000 0.00001 0.00000 2.58557 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 -0.00001 0.00001 0.00001 2.78779 R37 2.64831 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64708 0.00000 -0.00000 0.00002 0.00002 2.64710 R39 2.61846 0.00000 0.00000 -0.00001 -0.00001 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00002 0.00002 2.64610 R42 2.04859 -0.00000 -0.00000 0.00001 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00003 0.00002 2.64378 R44 2.71734 -0.00000 -0.00001 0.00003 0.00002 2.71737 R45 2.62078 -0.00000 -0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 0.00001 0.00001 2.04890 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00001 0.00001 1.55366 A2 1.87030 -0.00000 0.00000 -0.00004 -0.00004 1.87027 A3 1.79478 -0.00000 -0.00000 0.00002 0.00002 1.79480 A4 1.79499 -0.00000 0.00000 0.00000 0.00001 1.79500 A5 1.91218 0.00000 -0.00000 -0.00001 -0.00001 1.91217 A6 2.09746 -0.00000 -0.00000 -0.00002 -0.00002 2.09744 A7 2.27352 0.00000 0.00000 0.00003 0.00003 2.27355 A8 1.94955 0.00000 -0.00000 0.00001 0.00000 1.94956 A9 1.99859 0.00000 -0.00000 -0.00001 -0.00001 1.99858 A10 2.15961 -0.00000 0.00000 0.00001 0.00001 2.15962 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00001 -0.00001 1.92421 A13 2.21695 0.00000 0.00000 0.00001 0.00001 2.21696 A14 2.14201 -0.00000 -0.00000 0.00001 0.00000 2.14201 A15 1.92410 -0.00000 -0.00001 -0.00004 -0.00004 1.92406 A16 1.88818 0.00000 0.00000 0.00003 0.00003 1.88821 A17 1.90415 0.00000 0.00001 -0.00001 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00001 0.00001 0.00001 1.96315 A19 1.87327 0.00000 0.00001 -0.00001 0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00001 0.00001 1.91044 A21 1.97949 -0.00000 0.00001 -0.00003 -0.00002 1.97947 A22 2.00580 0.00000 -0.00000 0.00000 -0.00000 2.00580 A23 2.00202 0.00000 0.00001 0.00000 0.00001 2.00203 A24 2.11736 -0.00000 -0.00001 0.00001 -0.00000 2.11736 A25 2.10851 -0.00000 -0.00000 0.00004 0.00004 2.10854 A26 2.03198 -0.00000 0.00001 -0.00004 -0.00003 2.03195 A27 2.14731 0.00000 0.00000 0.00001 0.00001 2.14732 A28 1.94752 -0.00000 -0.00000 0.00001 0.00001 1.94753 A29 2.07649 0.00000 -0.00001 0.00004 0.00003 2.07652 A30 2.10660 0.00000 -0.00000 -0.00001 -0.00002 2.10658 A31 2.10010 0.00000 0.00000 0.00001 0.00002 2.10012 A32 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 -0.00001 -0.00001 2.09758 A34 2.10968 0.00000 0.00000 0.00002 0.00002 2.10970 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00003 -0.00003 2.08169 A37 2.01752 -0.00000 -0.00000 -0.00000 -0.00001 2.01751 A38 2.06529 -0.00000 0.00000 -0.00001 -0.00000 2.06529 A39 2.18091 0.00000 0.00000 0.00001 0.00001 2.18092 A40 2.15341 0.00000 0.00001 0.00001 0.00002 2.15343 A41 2.06066 0.00000 0.00000 -0.00001 -0.00000 2.06066 A42 2.12902 -0.00000 -0.00001 0.00002 0.00001 2.12903 A43 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A44 2.18384 0.00000 -0.00000 0.00001 0.00001 2.18386 A45 2.03214 0.00000 -0.00000 -0.00000 -0.00000 2.03214 A46 2.12842 0.00000 0.00001 0.00001 0.00002 2.12845 A47 1.93510 -0.00000 0.00000 -0.00000 -0.00000 1.93510 A48 1.94950 -0.00000 -0.00000 -0.00002 -0.00002 1.94948 A49 1.99286 -0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19238 0.00000 -0.00000 0.00001 0.00001 2.19239 A51 2.09788 -0.00000 0.00000 -0.00001 -0.00001 2.09787 A52 1.93215 -0.00000 -0.00000 -0.00002 -0.00002 1.93214 A53 2.10000 -0.00000 -0.00000 0.00003 0.00003 2.10003 A54 2.25103 0.00000 0.00000 -0.00001 -0.00001 2.25102 A55 1.99650 -0.00000 0.00000 0.00000 0.00001 1.99651 A56 2.07839 -0.00000 0.00000 -0.00000 -0.00000 2.07838 A57 2.20829 0.00000 -0.00000 -0.00000 -0.00000 2.20828 A58 2.11659 0.00000 -0.00000 -0.00001 -0.00001 2.11658 A59 2.08746 0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 0.00000 0.00001 0.00001 2.07915 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 0.00000 -0.00002 -0.00002 2.10123 A63 2.07531 0.00000 0.00000 0.00002 0.00002 2.07533 A64 2.08711 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00001 0.00001 2.10228 A66 2.09380 -0.00000 0.00001 -0.00002 -0.00001 2.09379 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00002 -0.00001 2.09333 A72 2.10252 0.00000 -0.00000 0.00001 0.00001 2.10253 A73 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10616 A74 2.07832 0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00001 0.00001 2.09870 A76 3.14167 0.00000 0.00000 0.00001 0.00001 3.14168 A77 3.14163 0.00000 0.00001 0.00002 0.00004 3.14167 D1 0.00860 0.00000 -0.00000 0.00000 0.00000 0.00860 D2 3.13764 0.00000 -0.00001 -0.00003 -0.00005 3.13760 D3 -0.00904 -0.00000 -0.00000 -0.00000 -0.00001 -0.00905 D4 3.13173 0.00000 -0.00000 -0.00006 -0.00006 3.13167 D5 -0.89805 0.00000 0.00004 -0.00021 -0.00018 -0.89823 D6 1.64439 -0.00000 0.00002 -0.00024 -0.00022 1.64417 D7 2.86395 0.00000 0.00002 -0.00025 -0.00022 2.86373 D8 -0.00673 -0.00000 0.00000 0.00000 0.00001 -0.00673 D9 3.13456 0.00000 -0.00000 0.00005 0.00005 3.13461 D10 0.00551 0.00000 -0.00001 0.00001 0.00000 0.00551 D11 -3.13134 0.00000 0.00001 -0.00001 0.00001 -3.13134 D12 -0.00131 0.00000 -0.00001 0.00002 0.00002 -0.00129 D13 3.13374 0.00000 0.00001 0.00000 0.00001 3.13375 D14 0.00508 0.00000 0.00000 -0.00002 -0.00001 0.00506 D15 -3.13623 -0.00000 0.00001 -0.00006 -0.00005 -3.13628 D16 -0.00283 -0.00000 0.00001 -0.00002 -0.00001 -0.00284 D17 3.13427 -0.00000 -0.00001 -0.00001 -0.00001 3.13425 D18 -3.13700 -0.00000 -0.00001 0.00000 -0.00000 -3.13700 D19 0.00010 0.00000 -0.00002 0.00002 -0.00001 0.00009 D20 -0.82761 -0.00000 -0.00007 -0.00001 -0.00008 -0.82769 D21 -2.98088 0.00000 -0.00006 -0.00002 -0.00008 -2.98096 D22 1.22534 -0.00000 -0.00006 -0.00005 -0.00011 1.22524 D23 2.30589 -0.00000 -0.00006 -0.00003 -0.00009 2.30580 D24 0.15262 -0.00000 -0.00004 -0.00004 -0.00009 0.15254 D25 -1.92434 -0.00000 -0.00004 -0.00007 -0.00012 -1.92445 D26 -0.00558 -0.00000 0.00001 -0.00000 0.00000 -0.00558 D27 -3.13537 -0.00000 0.00002 0.00003 0.00005 -3.13532 D28 -0.00168 -0.00000 -0.00001 0.00000 -0.00001 -0.00169 D29 -3.13784 -0.00000 -0.00001 -0.00001 -0.00002 -3.13786 D30 1.20776 0.00000 -0.00001 0.00012 0.00011 1.20788 D31 -1.29204 -0.00000 0.00000 0.00015 0.00015 -1.29188 D32 -2.59612 0.00000 0.00001 0.00014 0.00015 -2.59597 D33 -2.96644 0.00000 -0.00002 0.00014 0.00012 -2.96632 D34 0.81695 -0.00000 -0.00000 0.00017 0.00016 0.81711 D35 -0.48713 0.00000 0.00000 0.00016 0.00016 -0.48698 D36 -0.86417 0.00000 -0.00002 0.00016 0.00014 -0.86403 D37 2.91922 -0.00000 -0.00001 0.00019 0.00018 2.91940 D38 1.61514 0.00000 -0.00000 0.00018 0.00018 1.61531 D39 -0.03988 -0.00000 0.00002 -0.00007 -0.00005 -0.03992 D40 -2.56011 -0.00000 0.00001 -0.00002 -0.00002 -2.56013 D41 2.45102 -0.00000 0.00001 -0.00011 -0.00010 2.45092 D42 -0.06922 0.00000 -0.00000 -0.00006 -0.00007 -0.06929 D43 0.07402 0.00000 0.00002 0.00002 0.00004 0.07406 D44 2.66946 -0.00000 0.00001 0.00000 0.00001 2.66947 D45 -2.39737 0.00000 0.00000 0.00001 0.00001 -2.39736 D46 0.19806 -0.00000 -0.00001 -0.00001 -0.00002 0.19804 D47 -2.87017 0.00000 -0.00001 0.00011 0.00010 -2.87008 D48 0.28652 0.00000 -0.00003 0.00011 0.00008 0.28660 D49 -0.28112 0.00000 0.00000 0.00007 0.00007 -0.28105 D50 2.87557 0.00000 -0.00002 0.00008 0.00006 2.87563 D51 2.29932 0.00000 -0.00002 0.00012 0.00010 2.29942 D52 -0.82717 0.00000 -0.00004 0.00012 0.00008 -0.82709 D53 0.06228 -0.00000 0.00004 -0.00021 -0.00016 0.06212 D54 3.06664 -0.00000 0.00000 -0.00012 -0.00012 3.06652 D55 -2.48416 -0.00000 0.00002 -0.00015 -0.00012 -2.48428 D56 0.52020 -0.00000 -0.00001 -0.00006 -0.00008 0.52012 D57 1.22957 -0.00000 0.00005 -0.00021 -0.00016 1.22941 D58 -2.04926 -0.00000 0.00001 -0.00013 -0.00012 -2.04937 D59 -0.20645 -0.00000 0.00002 -0.00009 -0.00007 -0.20652 D60 -2.55846 -0.00000 0.00001 -0.00007 -0.00006 -2.55852 D61 2.32194 -0.00000 -0.00000 -0.00003 -0.00004 2.32190 D62 -0.03008 -0.00000 -0.00001 -0.00001 -0.00002 -0.03010 D63 3.13398 0.00000 -0.00002 -0.00003 -0.00005 3.13393 D64 -0.20998 -0.00000 0.00001 -0.00008 -0.00007 -0.21006 D65 -0.02282 0.00000 -0.00000 -0.00003 -0.00003 -0.02286 D66 2.91640 0.00000 0.00003 -0.00009 -0.00006 2.91634 D67 -2.83374 -0.00000 0.00002 0.00003 0.00004 -2.83369 D68 0.50802 0.00000 0.00001 0.00003 0.00004 0.50806 D69 0.50609 -0.00000 -0.00001 0.00008 0.00007 0.50616 D70 -2.43533 0.00000 -0.00001 0.00008 0.00007 -2.43527 D71 -0.27035 -0.00000 -0.00000 -0.00007 -0.00008 -0.27043 D72 2.65605 -0.00000 0.00000 -0.00008 -0.00008 2.65597 D73 2.74666 0.00000 -0.00002 0.00015 0.00013 2.74679 D74 -0.25213 0.00000 0.00001 0.00007 0.00008 -0.25205 D75 -0.11255 -0.00000 -0.00005 0.00008 0.00003 -0.11252 D76 3.01579 -0.00000 -0.00006 0.00004 -0.00002 3.01578 D77 1.20698 0.00000 -0.00004 0.00011 0.00006 1.20705 D78 -1.94786 0.00000 -0.00006 0.00007 0.00001 -1.94784 D79 -2.72988 -0.00000 -0.00004 0.00009 0.00006 -2.72983 D80 0.39846 -0.00000 -0.00005 0.00006 0.00001 0.39847 D81 0.00812 0.00000 0.00001 0.00000 0.00001 0.00813 D82 -3.13939 0.00000 0.00001 0.00002 0.00003 -3.13936 D83 -3.13256 -0.00000 0.00001 0.00006 0.00007 -3.13249 D84 0.00312 -0.00000 0.00001 0.00008 0.00009 0.00320 D85 -3.06079 0.00000 0.00008 0.00079 0.00088 -3.05991 D86 0.08213 -0.00000 0.00008 0.00076 0.00084 0.08297 D87 0.08697 0.00000 0.00008 0.00078 0.00086 0.08783 D88 -3.05330 -0.00000 0.00008 0.00074 0.00082 -3.05248 D89 -3.13548 0.00000 -0.00001 0.00000 -0.00000 -3.13548 D90 0.01169 0.00000 -0.00001 0.00008 0.00007 0.01176 D91 0.00479 0.00000 -0.00000 0.00003 0.00003 0.00482 D92 -3.13122 0.00000 -0.00001 0.00011 0.00011 -3.13111 D93 3.13657 0.00000 0.00001 -0.00001 -0.00000 3.13657 D94 -0.00392 0.00000 -0.00000 -0.00001 -0.00001 -0.00393 D95 -0.00372 -0.00000 0.00000 -0.00004 -0.00004 -0.00377 D96 3.13897 -0.00000 -0.00001 -0.00004 -0.00004 3.13893 D97 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 -0.00001 0.00003 0.00002 -3.14134 D99 3.13365 -0.00000 0.00000 -0.00008 -0.00008 3.13357 D100 -0.00527 -0.00000 -0.00000 -0.00005 -0.00005 -0.00532 D101 -0.00102 0.00000 0.00000 -0.00002 -0.00002 -0.00104 D102 -3.14106 0.00000 0.00001 0.00002 0.00003 -3.14103 D103 3.13791 -0.00000 0.00001 -0.00005 -0.00004 3.13787 D104 -0.00213 -0.00000 0.00002 -0.00001 0.00000 -0.00212 D105 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D106 -3.14068 0.00000 0.00001 0.00002 0.00003 -3.14064 D107 -3.14108 -0.00000 -0.00001 -0.00003 -0.00003 -3.14111 D108 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D109 0.00033 0.00000 -0.00000 0.00002 0.00002 0.00035 D110 3.14081 0.00000 0.00001 0.00002 0.00002 3.14083 D111 -3.14010 0.00000 -0.00001 0.00001 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002836 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-5.503036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647439 5.300729 7.297114 2 9 0 -1.111715 7.920422 3.842814 3 9 0 3.888509 9.620351 3.883703 4 8 0 3.115581 5.624479 4.903844 5 1 0 3.257394 5.387666 3.965655 6 7 0 5.255910 7.457643 0.950164 7 7 0 4.349439 6.053522 2.457916 8 7 0 4.951228 7.088821 3.082053 9 7 0 2.054214 7.542704 8.479293 10 7 0 -0.391466 9.413810 15.446265 11 6 0 4.555411 6.320641 1.180872 12 6 0 5.483194 7.915168 2.169725 13 6 0 4.939695 7.173804 4.534461 14 6 0 3.540013 6.927018 5.063349 15 6 0 2.419576 8.005247 4.927464 16 6 0 1.063766 7.508872 4.595384 17 6 0 0.117189 8.359463 4.155069 18 6 0 0.345434 9.790823 4.256663 19 6 0 1.632998 10.179633 4.202763 20 6 0 2.658666 9.344318 4.365346 21 6 0 3.075648 7.577810 6.296661 22 6 0 2.296428 6.917758 7.364893 23 6 0 1.009512 5.522391 8.872511 24 6 0 1.323862 6.764984 9.351241 25 6 0 0.953216 7.318415 10.667541 26 6 0 0.296052 6.536058 11.626726 27 6 0 -0.053023 7.070094 12.856732 28 6 0 0.257398 8.404943 13.144012 29 6 0 0.916910 9.196216 12.197328 30 6 0 1.260337 8.651443 10.969064 31 6 0 -0.102076 8.963732 14.419271 32 1 0 4.187329 5.673395 0.398088 33 1 0 6.010927 8.819028 2.437575 34 1 0 0.834824 6.458048 4.722791 35 1 0 -0.486129 10.426654 4.555398 36 1 0 3.702771 8.371921 6.689609 37 1 0 0.445727 4.733579 9.348520 38 1 0 0.057068 5.498906 11.418647 39 1 0 -0.561093 6.461181 13.595850 40 1 0 1.155043 10.228817 12.426636 41 1 0 1.770594 9.254818 10.227940 42 1 0 5.326141 8.148771 4.820342 43 1 0 5.585058 6.391902 4.943708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138862 0.000000 3 F 5.944149 5.281446 0.000000 4 O 2.826305 4.926172 4.195843 0.000000 5 H 3.701099 5.051639 4.280263 0.977951 0.000000 6 N 7.612957 7.009153 3.892652 4.855212 4.167980 7 N 5.593330 5.935273 3.868798 2.772913 1.977171 8 N 5.646152 6.166814 2.860185 2.972006 2.558077 9 N 2.566995 5.626963 5.366628 4.194034 5.144390 10 N 9.353247 11.721307 12.331004 11.738869 12.701512 11 C 6.848717 6.462317 4.317192 4.051946 3.210966 12 C 6.916533 6.803828 2.896272 4.281151 3.816781 13 C 4.688242 6.136398 2.741181 2.421620 2.518723 14 C 3.349084 4.910716 2.960921 1.379200 1.911651 15 C 3.677751 3.695088 2.419869 2.480532 2.911828 16 C 3.537783 2.338472 3.597778 2.802861 3.115779 17 C 4.644347 1.341815 3.985766 4.126882 4.327625 18 C 5.576782 2.406855 3.566727 5.044897 5.286964 19 C 5.777449 3.573100 2.345619 4.841384 5.065356 20 C 5.095925 4.064025 1.349329 3.786286 4.021607 21 C 2.868063 4.865465 3.264213 2.399383 3.203647 22 C 1.743721 5.002581 4.685874 2.898335 3.849605 23 C 1.714048 5.962215 7.068953 4.494026 5.398922 24 C 2.543262 6.132686 6.680158 4.928524 5.885583 25 C 3.989083 7.155645 7.741790 6.384783 7.345223 26 C 4.700832 8.030415 9.075958 7.346963 8.293392 27 C 6.077135 9.115624 10.126931 8.682066 9.635386 28 C 6.764213 9.413900 10.020753 9.154265 10.116628 29 C 6.302427 8.691425 8.838928 8.413463 9.367142 30 C 4.986015 7.546155 7.618950 7.027897 7.980489 31 C 8.197775 10.675642 11.285128 10.585239 11.547830 32 H 7.361147 6.707841 5.274209 4.631725 3.697831 33 H 7.418462 7.315342 2.690366 4.966957 4.657383 34 H 2.937153 2.588805 4.475402 2.435051 2.754599 35 H 6.192271 2.679615 4.498751 6.012871 6.305011 36 H 3.745087 5.611361 3.076716 3.328992 4.064980 37 H 2.444184 6.549381 8.099229 5.260890 6.108071 38 H 4.422170 8.038845 9.404340 7.198120 8.111815 39 H 6.774831 9.876957 11.140247 9.474649 10.415082 40 H 7.130252 9.173270 8.990204 9.035266 9.972202 41 H 4.923386 7.131490 6.698396 6.582883 7.508771 42 H 5.270540 6.515650 2.260448 3.356426 3.554420 43 H 4.715297 6.956659 3.797996 2.586280 2.717186 6 7 8 9 10 6 N 0.000000 7 N 2.250902 0.000000 8 N 2.184905 1.350386 0.000000 9 N 8.182045 6.613826 6.142385 0.000000 10 N 15.679808 14.229017 13.668346 7.617158 0.000000 11 C 1.355249 1.320840 2.088363 7.811297 15.412355 12 C 1.322239 2.198677 1.340962 7.190777 14.595344 13 C 3.609396 2.432174 1.454938 4.901406 12.349347 14 C 4.488223 2.864689 2.437876 3.775624 11.377417 15 C 4.915645 3.692190 3.264144 3.600406 10.978669 16 C 5.555567 4.181204 4.192729 4.008351 11.112520 17 C 6.123001 5.109759 5.112125 4.808125 11.351717 18 C 6.363131 5.764978 5.467528 5.079820 11.220176 19 C 5.578003 5.239116 4.671163 5.041778 11.449946 20 C 4.687076 4.162492 3.462650 4.531637 11.493254 21 C 5.775207 4.322264 3.753747 2.410070 9.955251 22 C 7.085108 5.388894 5.041820 1.300427 8.874887 23 C 9.194600 7.251499 7.177759 2.308178 7.766603 24 C 9.301552 7.561628 7.250198 1.377881 6.863523 25 C 10.628263 8.973975 8.577671 2.459864 5.388418 26 C 11.808407 10.036427 9.746160 3.743101 4.831461 27 C 13.042289 11.338009 10.981221 4.881166 3.509022 28 C 13.212585 11.681893 11.180663 5.072634 2.595998 29 C 12.179829 10.794208 10.188477 4.225086 3.509243 30 C 10.852101 9.419734 8.847000 2.838751 4.832699 31 C 14.573715 13.090429 12.553234 6.477056 1.158029 32 H 2.151789 2.100873 3.129000 8.564483 16.167984 33 H 2.153093 3.226295 2.128833 7.333958 14.511045 34 H 5.897279 4.200693 4.476011 4.095692 11.190764 35 H 7.401604 6.848827 6.548032 5.492491 10.938271 36 H 6.015760 4.868304 4.027338 2.570663 9.722517 37 H 10.054390 8.028800 8.069406 3.351711 7.732267 38 H 11.851317 9.951218 9.796909 4.099451 5.634657 39 H 13.955065 12.179207 11.887790 5.847109 3.488671 40 H 12.498236 11.269988 10.563703 4.858522 3.489138 41 H 10.072456 8.790450 8.116136 2.463644 5.650725 42 H 3.932030 3.305309 2.070193 4.945780 12.132666 43 H 4.146388 2.796501 2.086432 5.127530 12.456101 11 12 13 14 15 11 C 0.000000 12 C 2.093115 0.000000 13 C 3.481683 2.537122 0.000000 14 C 4.058614 3.622906 1.516488 0.000000 15 C 4.629971 4.122983 2.682676 1.560904 0.000000 16 C 5.026168 5.057691 3.890863 2.586377 1.481515 17 C 5.718431 5.738727 4.980591 3.820025 2.454190 18 C 6.263111 5.854055 5.294639 4.365484 2.817858 19 C 5.706500 4.907652 4.480991 3.867404 2.423191 20 C 4.783423 3.852425 3.153225 2.665956 1.471820 21 C 5.471880 4.789748 2.596776 1.469771 1.577287 22 C 6.610723 6.175765 3.881207 2.616046 2.671864 23 C 8.507167 8.406340 6.082120 4.783945 4.869933 24 C 8.797458 8.378373 6.036783 4.829452 4.723203 25 C 10.196482 9.648300 7.316256 6.184794 5.964095 26 C 11.282925 10.873971 8.501198 7.331716 7.179692 27 C 12.574777 12.065486 9.705575 8.582960 8.358322 28 C 12.881535 12.164859 9.877448 8.846295 8.505671 29 C 11.952820 11.092558 8.887771 7.932439 7.518466 30 C 10.587674 9.787900 7.558122 6.561100 6.185656 31 C 14.280522 13.503559 11.239785 10.244331 9.867717 32 H 1.080353 3.137437 4.463952 4.873935 5.392377 33 H 3.152740 1.080374 2.872496 4.071831 4.445176 34 H 5.138758 5.499880 4.171060 2.766579 2.224219 35 H 7.325564 6.901580 6.326219 5.358664 3.800627 36 H 5.939775 4.879332 2.758646 2.181504 2.210474 37 H 9.280018 9.329184 7.023219 5.722628 5.843426 38 H 11.212598 10.991984 8.604495 7.386489 7.348377 39 H 13.428702 13.007837 10.624278 9.478379 9.295668 40 H 12.381580 11.370579 9.270551 8.414746 7.923439 41 H 9.910299 8.972897 6.840287 5.934854 5.484310 42 H 4.145096 2.665522 1.087028 2.177610 2.912077 43 H 3.901818 3.166339 1.093319 2.117280 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346621 0.000000 18 C 2.416202 1.453000 0.000000 19 C 2.758830 2.369171 1.346068 0.000000 20 C 2.442435 2.733727 2.358436 1.332734 0.000000 21 C 2.635671 3.734953 4.063629 3.638012 2.650359 22 C 3.088536 4.138909 4.660684 4.591191 3.875138 23 C 4.716234 5.576690 6.321911 6.624589 6.135256 24 C 4.820705 5.567641 6.005643 6.185647 5.770080 25 C 6.076149 6.647932 6.897938 7.102255 6.835971 26 C 7.139714 7.693013 8.056908 8.377249 8.136087 27 C 8.348030 8.798317 9.028971 9.348961 9.199401 28 C 8.633204 8.990151 8.995187 9.218879 9.149508 29 C 7.788340 8.125124 7.983377 8.086592 8.024686 30 C 6.478264 6.915386 6.869611 6.946731 6.785609 31 C 9.999228 10.284312 10.206026 10.433885 10.433023 32 H 5.544630 6.155965 6.826564 6.427001 5.617083 33 H 5.554013 6.156065 6.029203 4.912576 3.902549 34 H 1.082994 2.110138 3.400612 3.841575 3.432888 35 H 3.304122 2.190328 1.088587 2.162422 3.331262 36 H 3.477784 4.390950 4.382263 3.706237 2.727253 37 H 5.538639 6.342468 7.177240 7.586035 7.140591 38 H 7.184032 7.806789 8.354503 8.744240 8.444203 39 H 9.205770 9.653594 9.956341 10.337844 10.192229 40 H 8.290653 8.543444 8.221664 8.237897 8.247885 41 H 5.939160 6.357292 6.162348 6.097292 5.930151 42 H 4.316007 5.255488 5.274610 4.259708 2.958340 43 H 4.670229 5.864370 6.283181 5.524010 4.197027 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889558 2.424069 0.000000 24 C 3.613848 2.216935 1.368223 0.000000 25 C 4.865860 3.587789 2.539883 1.475232 0.000000 26 C 6.100901 4.723390 3.020306 2.507316 1.401422 27 C 7.285663 5.975233 4.404359 3.778540 2.422135 28 C 7.450697 6.306154 5.207735 4.267543 2.792421 29 C 6.488239 5.517868 4.955801 3.765197 2.422334 30 C 5.126342 4.131488 3.774839 2.485984 1.400786 31 C 8.831506 7.726777 6.621556 5.705500 4.230389 32 H 6.297285 7.325321 9.051915 9.463084 10.891613 33 H 5.004901 6.456841 8.791494 8.601538 9.775716 34 H 2.958415 3.054230 4.257480 4.664323 6.007853 35 H 4.882024 5.286609 6.702700 6.299524 7.006507 36 H 1.085498 2.132698 4.487597 3.914811 4.949129 37 H 4.931529 3.482888 1.080122 2.213082 2.945970 38 H 6.298285 4.843634 2.718549 2.735303 2.162835 39 H 8.231094 6.870132 5.065379 4.654252 3.406314 40 H 6.949327 6.155250 5.899443 4.635159 3.406697 41 H 4.468833 3.733013 4.043197 2.677209 2.147327 42 H 2.751406 4.143585 6.476977 6.201786 7.348585 43 H 3.087718 4.117493 6.093206 6.141932 7.421230 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.407568 1.400255 0.000000 29 C 2.790607 2.428163 1.399027 0.000000 30 C 2.416033 2.790854 2.407706 1.386850 0.000000 31 C 3.721615 2.455566 1.437969 2.455487 3.722583 32 H 11.915055 13.234393 13.614855 12.740799 11.365808 33 H 11.059487 12.181506 12.161511 11.015628 9.766397 34 H 6.925364 8.205111 8.662608 7.960715 6.633849 35 H 8.108774 8.964720 8.854627 7.866485 6.880161 36 H 6.273058 7.337176 7.316488 6.226994 4.935317 37 H 2.908876 4.244479 5.283952 5.315341 4.317338 38 H 1.084479 2.132801 3.385568 3.875018 3.404184 39 H 2.148896 1.084069 2.156919 3.408925 3.874901 40 H 3.874815 3.409096 2.155669 1.084230 2.150282 41 H 3.394486 3.874164 3.393453 2.147254 1.083369 42 H 8.615654 9.730494 9.748911 8.657851 7.388520 43 H 8.523913 9.739807 9.984051 9.070324 7.753299 31 32 33 34 35 31 C 0.000000 32 H 15.027272 0.000000 33 H 13.451796 4.168936 0.000000 34 H 10.058725 5.527932 6.130945 0.000000 35 H 9.979160 7.856075 7.020070 4.186020 0.000000 36 H 8.635669 6.862950 4.858733 3.969433 5.130660 37 H 6.626221 9.746439 9.768496 4.952025 7.500231 38 H 4.586294 11.770396 11.275252 6.808769 8.466518 39 H 2.674226 14.048098 13.162751 8.982191 9.872201 40 H 2.674207 13.214863 11.195913 8.583149 8.042945 41 H 4.599879 10.737466 8.880322 6.245338 6.216408 42 H 11.057538 5.194296 2.568221 4.799998 6.248314 43 H 11.346546 4.809632 3.514685 4.755828 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560187 0.000000 38 H 6.626399 2.241028 0.000000 39 H 8.338323 4.694477 2.459331 0.000000 40 H 6.546179 6.338420 4.959198 4.302007 0.000000 41 H 4.127057 4.792729 4.296606 4.958225 2.482306 42 H 2.485817 7.482404 8.850002 10.701263 8.920782 43 H 3.242167 6.968868 8.560429 10.613177 9.504797 41 42 43 41 H 0.000000 42 H 6.565620 0.000000 43 H 7.118253 1.780125 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277893 0.0637794 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4128266591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000572 0.000470 -0.000318 Rot= 1.000000 -0.000010 0.000005 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2914 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2725 80. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 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 -0.000002077 -0.000002221 -0.000001795 2 9 -0.000006168 -0.000003311 -0.000000167 3 9 -0.000004984 -0.000000615 0.000002956 4 8 -0.000002225 -0.000002428 -0.000011010 5 1 0.000001026 -0.000000589 0.000009354 6 7 0.000004640 0.000007186 -0.000013082 7 7 0.000002780 0.000002831 0.000001416 8 7 0.000002226 0.000000799 -0.000011544 9 7 -0.000005167 0.000002471 0.000008598 10 7 -0.000003593 -0.000000706 0.000006581 11 6 0.000000032 0.000000797 0.000008067 12 6 -0.000001492 -0.000001096 0.000011300 13 6 -0.000005389 0.000002652 0.000000081 14 6 0.000005963 0.000000980 0.000001875 15 6 -0.000004794 0.000003586 0.000000694 16 6 -0.000004743 0.000000805 -0.000001568 17 6 0.000009216 0.000003576 0.000004747 18 6 -0.000002526 -0.000001204 -0.000003105 19 6 0.000004276 0.000009170 0.000002669 20 6 0.000006151 0.000000384 -0.000001345 21 6 0.000000329 -0.000001691 0.000002226 22 6 -0.000000967 -0.000006629 -0.000001554 23 6 0.000002521 0.000004511 -0.000004074 24 6 0.000002895 -0.000001457 0.000001157 25 6 0.000002629 0.000003581 -0.000002395 26 6 0.000001715 -0.000002157 -0.000004689 27 6 -0.000002378 0.000009956 0.000008155 28 6 0.000000599 -0.000005554 -0.000002776 29 6 -0.000004429 -0.000003271 0.000012755 30 6 -0.000002987 -0.000012197 -0.000002188 31 6 0.000005391 -0.000009907 -0.000013939 32 1 -0.000001095 0.000004490 -0.000001036 33 1 -0.000000780 -0.000000680 0.000000348 34 1 0.000000847 0.000000687 -0.000001309 35 1 0.000000752 0.000001588 0.000001070 36 1 0.000001949 0.000002223 0.000000022 37 1 -0.000000041 0.000000105 -0.000002648 38 1 -0.000000486 -0.000002449 -0.000000219 39 1 0.000000530 -0.000002422 -0.000002545 40 1 -0.000001116 -0.000004754 -0.000000279 41 1 0.000000378 -0.000000376 -0.000000175 42 1 0.000000389 0.000002053 -0.000000957 43 1 0.000000204 0.000001282 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013939 RMS 0.000004534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011598 RMS 0.000002591 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 DE= 4.10D-09 DEPred=-5.50D-10 R=-7.46D+00 Trust test=-7.46D+00 RLast= 1.90D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00088 0.00238 0.00259 0.00669 Eigenvalues --- 0.01012 0.01131 0.01454 0.01549 0.01659 Eigenvalues --- 0.01741 0.01826 0.01863 0.01958 0.01982 Eigenvalues --- 0.02035 0.02094 0.02148 0.02159 0.02176 Eigenvalues --- 0.02196 0.02205 0.02225 0.02257 0.02323 Eigenvalues --- 0.02356 0.02537 0.02754 0.02822 0.03047 Eigenvalues --- 0.03115 0.03565 0.03655 0.05126 0.05507 Eigenvalues --- 0.05728 0.05917 0.06378 0.06697 0.07146 Eigenvalues --- 0.07225 0.07985 0.08960 0.09930 0.11929 Eigenvalues --- 0.12890 0.13752 0.14464 0.14599 0.15340 Eigenvalues --- 0.15520 0.15597 0.15841 0.15999 0.16082 Eigenvalues --- 0.16267 0.16725 0.17726 0.18692 0.20628 Eigenvalues --- 0.21460 0.21971 0.22068 0.22501 0.22871 Eigenvalues --- 0.23656 0.24083 0.24478 0.24750 0.25037 Eigenvalues --- 0.25426 0.25894 0.26818 0.27721 0.28708 Eigenvalues --- 0.29414 0.30199 0.30429 0.31331 0.32016 Eigenvalues --- 0.32579 0.33003 0.34074 0.34352 0.34754 Eigenvalues --- 0.34799 0.35111 0.35261 0.35399 0.35433 Eigenvalues --- 0.35511 0.35556 0.35699 0.35924 0.36074 Eigenvalues --- 0.36270 0.36454 0.37794 0.39876 0.41652 Eigenvalues --- 0.42494 0.43195 0.45443 0.45826 0.46132 Eigenvalues --- 0.46979 0.48067 0.48475 0.49097 0.49386 Eigenvalues --- 0.50498 0.51060 0.52469 0.52723 0.53386 Eigenvalues --- 0.54521 0.55724 0.56166 0.60553 0.60962 Eigenvalues --- 0.64179 0.66967 1.29258 Eigenvalue 1 is 6.06D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49966 0.49862 0.47309 0.47205 0.06233 D24 D90 D83 D92 D23 1 0.06202 0.06041 0.06007 0.05937 0.05851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 RFO step: Lambda=-4.61984502D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.15095 1.15198 -0.00103 Iteration 1 RMS(Cart)= 0.00091375 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 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 3.29515 R2 3.23908 -0.00000 -0.00002 0.00000 -0.00002 3.23906 R3 2.53566 0.00001 0.00002 -0.00000 0.00002 2.53568 R4 2.54986 -0.00001 -0.00002 0.00001 -0.00001 2.54985 R5 1.84806 -0.00001 -0.00002 -0.00001 -0.00002 1.84804 R6 2.60631 0.00001 0.00001 -0.00001 0.00000 2.60631 R7 2.56105 0.00000 0.00001 0.00000 0.00001 2.56106 R8 2.49867 0.00001 0.00002 -0.00000 0.00001 2.49868 R9 2.55186 -0.00001 -0.00001 0.00000 -0.00001 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53405 -0.00001 -0.00002 0.00000 -0.00001 2.53404 R12 2.74943 0.00000 0.00001 -0.00000 0.00000 2.74944 R13 2.45745 0.00001 0.00001 -0.00000 0.00001 2.45746 R14 2.60382 -0.00000 -0.00001 0.00000 -0.00000 2.60381 R15 2.18836 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 -0.00001 -0.00000 -0.00001 2.04160 R18 2.86575 0.00000 -0.00001 0.00001 -0.00000 2.86574 R19 2.05418 0.00000 0.00000 -0.00001 -0.00000 2.05418 R20 2.06607 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94968 0.00000 0.00001 0.00005 0.00006 2.94974 R22 2.77746 0.00000 0.00000 -0.00001 -0.00000 2.77746 R23 2.79966 0.00000 0.00000 -0.00002 -0.00002 2.79964 R24 2.78134 0.00000 -0.00000 -0.00001 -0.00001 2.78133 R25 2.98064 0.00000 0.00003 -0.00002 0.00001 2.98065 R26 2.54475 -0.00000 -0.00001 0.00001 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 -0.00000 -0.00001 -0.00001 2.74576 R29 2.54370 0.00000 0.00001 0.00002 0.00003 2.54373 R30 2.05713 -0.00000 -0.00001 0.00001 0.00000 2.05713 R31 2.51850 0.00000 0.00001 0.00000 0.00002 2.51852 R32 2.79269 0.00000 0.00001 -0.00000 0.00000 2.79269 R33 2.05129 0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58557 -0.00000 -0.00000 0.00000 -0.00000 2.58557 R35 2.04113 -0.00000 -0.00001 -0.00000 -0.00001 2.04113 R36 2.78779 -0.00000 -0.00000 0.00000 -0.00000 2.78779 R37 2.64830 -0.00000 0.00000 0.00000 0.00001 2.64831 R38 2.64710 -0.00001 -0.00002 0.00001 -0.00001 2.64709 R39 2.61846 0.00000 0.00001 -0.00000 0.00001 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04936 R41 2.64610 -0.00001 -0.00002 0.00000 -0.00002 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00001 2.04859 R43 2.64378 -0.00001 -0.00003 0.00000 -0.00002 2.64375 R44 2.71737 -0.00001 -0.00002 -0.00001 -0.00003 2.71734 R45 2.62077 0.00000 0.00001 -0.00000 0.00001 2.62077 R46 2.04890 -0.00000 -0.00001 -0.00000 -0.00001 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 0.00000 2.04727 A1 1.55366 -0.00000 -0.00001 0.00000 -0.00001 1.55365 A2 1.87027 0.00001 0.00004 -0.00000 0.00004 1.87031 A3 1.79480 -0.00001 -0.00002 -0.00000 -0.00002 1.79478 A4 1.79500 -0.00000 -0.00001 -0.00000 -0.00001 1.79499 A5 1.91217 0.00000 0.00001 -0.00000 0.00001 1.91218 A6 2.09744 0.00000 0.00002 -0.00003 -0.00001 2.09744 A7 2.27355 -0.00000 -0.00003 0.00003 -0.00000 2.27355 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99858 0.00000 0.00001 0.00000 0.00002 1.99860 A10 2.15962 -0.00000 -0.00002 0.00000 -0.00001 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00001 0.00000 0.00001 1.92421 A13 2.21696 -0.00000 -0.00001 0.00001 -0.00000 2.21696 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00001 2.14201 A15 1.92406 0.00001 0.00006 -0.00003 0.00003 1.92409 A16 1.88821 -0.00000 -0.00003 0.00003 -0.00000 1.88820 A17 1.90415 -0.00000 -0.00000 -0.00001 -0.00001 1.90414 A18 1.96315 -0.00000 -0.00000 0.00001 0.00001 1.96315 A19 1.87327 -0.00000 -0.00001 -0.00001 -0.00002 1.87326 A20 1.91044 0.00000 -0.00001 0.00000 -0.00001 1.91043 A21 1.97947 0.00000 0.00002 -0.00001 0.00001 1.97948 A22 2.00580 0.00000 0.00001 -0.00002 -0.00001 2.00579 A23 2.00203 -0.00000 -0.00002 0.00000 -0.00002 2.00201 A24 2.11736 -0.00000 0.00001 0.00000 0.00001 2.11737 A25 2.10854 0.00000 -0.00004 0.00004 -0.00000 2.10854 A26 2.03195 0.00000 0.00003 -0.00004 -0.00001 2.03194 A27 2.14732 -0.00000 -0.00002 -0.00002 -0.00004 2.14728 A28 1.94753 0.00000 -0.00000 0.00002 0.00002 1.94754 A29 2.07652 -0.00000 -0.00003 0.00005 0.00002 2.07654 A30 2.10658 0.00000 0.00002 -0.00001 0.00001 2.10659 A31 2.10012 -0.00000 -0.00002 0.00002 -0.00000 2.10011 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08540 A33 2.09758 0.00000 0.00002 -0.00002 0.00000 2.09758 A34 2.10970 -0.00000 -0.00003 0.00000 -0.00003 2.10967 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08169 0.00000 0.00003 -0.00001 0.00002 2.08171 A37 2.01751 0.00000 0.00001 0.00003 0.00004 2.01755 A38 2.06529 -0.00000 -0.00000 -0.00001 -0.00002 2.06527 A39 2.18092 -0.00000 -0.00001 -0.00001 -0.00003 2.18089 A40 2.15343 -0.00000 -0.00002 -0.00004 -0.00006 2.15337 A41 2.06066 -0.00000 0.00000 -0.00002 -0.00002 2.06064 A42 2.12903 -0.00000 -0.00000 -0.00002 -0.00002 2.12900 A43 2.08497 0.00000 -0.00000 0.00006 0.00005 2.08502 A44 2.18386 -0.00000 -0.00002 0.00001 -0.00001 2.18385 A45 2.03214 -0.00000 0.00000 -0.00001 -0.00001 2.03213 A46 2.12845 -0.00000 -0.00004 0.00004 0.00000 2.12845 A47 1.93510 -0.00000 0.00000 -0.00002 -0.00001 1.93508 A48 1.94948 0.00000 0.00003 -0.00002 0.00001 1.94949 A49 1.99286 0.00000 0.00000 -0.00000 0.00000 1.99286 A50 2.19239 -0.00000 -0.00001 0.00000 -0.00001 2.19238 A51 2.09787 0.00000 0.00001 -0.00000 0.00001 2.09787 A52 1.93214 0.00000 0.00002 0.00000 0.00002 1.93215 A53 2.10003 -0.00000 -0.00003 -0.00001 -0.00004 2.09999 A54 2.25102 -0.00000 0.00001 0.00001 0.00002 2.25104 A55 1.99651 -0.00000 -0.00001 -0.00000 -0.00001 1.99649 A56 2.07838 0.00000 0.00000 -0.00000 -0.00000 2.07838 A57 2.20828 -0.00000 0.00001 0.00001 0.00002 2.20830 A58 2.11658 0.00000 0.00001 0.00000 0.00001 2.11659 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07915 -0.00000 -0.00002 -0.00000 -0.00002 2.07913 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10662 A62 2.10123 0.00000 0.00002 0.00000 0.00002 2.10125 A63 2.07533 -0.00000 -0.00002 -0.00000 -0.00003 2.07530 A64 2.08711 -0.00000 0.00000 -0.00000 0.00000 2.08711 A65 2.10228 -0.00000 -0.00001 -0.00000 -0.00001 2.10227 A66 2.09379 0.00000 0.00001 0.00000 0.00001 2.09380 A67 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09333 0.00000 0.00001 0.00000 0.00001 2.09334 A72 2.10253 -0.00000 -0.00001 -0.00000 -0.00001 2.10252 A73 2.10616 0.00000 0.00001 0.00000 0.00001 2.10618 A74 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A75 2.09870 -0.00000 -0.00001 -0.00000 -0.00001 2.09869 A76 3.14168 -0.00000 -0.00002 0.00002 0.00000 3.14168 A77 3.14167 -0.00000 -0.00006 0.00003 -0.00003 3.14164 D1 0.00860 -0.00000 -0.00000 0.00001 0.00001 0.00861 D2 3.13760 0.00000 0.00007 0.00002 0.00008 3.13768 D3 -0.00905 -0.00000 0.00001 -0.00001 -0.00000 -0.00905 D4 3.13167 -0.00000 0.00007 0.00005 0.00012 3.13179 D5 -0.89823 0.00000 0.00017 0.00007 0.00024 -0.89799 D6 1.64417 0.00000 0.00023 0.00004 0.00026 1.64443 D7 2.86373 0.00000 0.00023 0.00001 0.00025 2.86397 D8 -0.00673 -0.00000 -0.00001 -0.00000 -0.00001 -0.00674 D9 3.13461 -0.00000 -0.00005 0.00002 -0.00003 3.13458 D10 0.00551 -0.00000 0.00000 0.00001 0.00001 0.00552 D11 -3.13134 0.00000 -0.00002 0.00001 -0.00001 -3.13135 D12 -0.00129 -0.00000 -0.00001 0.00001 -0.00000 -0.00130 D13 3.13375 -0.00000 -0.00002 -0.00002 -0.00003 3.13371 D14 0.00506 0.00000 0.00001 -0.00000 0.00001 0.00507 D15 -3.13628 0.00000 0.00006 -0.00002 0.00003 -3.13625 D16 -0.00284 0.00000 0.00001 -0.00001 -0.00000 -0.00284 D17 3.13425 0.00000 0.00002 -0.00001 0.00002 3.13427 D18 -3.13700 0.00000 0.00001 0.00002 0.00003 -3.13697 D19 0.00009 0.00000 0.00003 0.00002 0.00005 0.00014 D20 -0.82769 0.00000 0.00016 -0.00026 -0.00010 -0.82779 D21 -2.98096 -0.00000 0.00015 -0.00027 -0.00012 -2.98108 D22 1.22524 0.00000 0.00018 -0.00029 -0.00010 1.22513 D23 2.30580 0.00000 0.00016 -0.00029 -0.00013 2.30567 D24 0.15254 -0.00000 0.00015 -0.00030 -0.00016 0.15238 D25 -1.92445 0.00000 0.00018 -0.00032 -0.00014 -1.92459 D26 -0.00558 0.00000 -0.00001 -0.00000 -0.00001 -0.00559 D27 -3.13532 -0.00000 -0.00007 -0.00001 -0.00008 -3.13540 D28 -0.00169 -0.00000 0.00002 -0.00001 0.00001 -0.00168 D29 -3.13786 0.00000 0.00004 -0.00004 0.00000 -3.13786 D30 1.20788 0.00000 -0.00012 0.00008 -0.00004 1.20784 D31 -1.29188 -0.00000 -0.00018 0.00012 -0.00006 -1.29194 D32 -2.59597 -0.00000 -0.00018 0.00013 -0.00005 -2.59602 D33 -2.96632 0.00000 -0.00012 0.00010 -0.00002 -2.96634 D34 0.81711 -0.00000 -0.00018 0.00015 -0.00004 0.81707 D35 -0.48698 0.00000 -0.00018 0.00015 -0.00003 -0.48701 D36 -0.86403 -0.00000 -0.00014 0.00011 -0.00003 -0.86406 D37 2.91940 -0.00000 -0.00020 0.00015 -0.00005 2.91935 D38 1.61531 -0.00000 -0.00020 0.00015 -0.00005 1.61526 D39 -0.03992 -0.00000 0.00003 -0.00008 -0.00005 -0.03997 D40 -2.56013 -0.00000 0.00002 -0.00001 0.00001 -2.56012 D41 2.45092 0.00000 0.00010 -0.00012 -0.00002 2.45090 D42 -0.06929 0.00000 0.00008 -0.00005 0.00003 -0.06926 D43 0.07406 -0.00000 -0.00007 0.00009 0.00003 0.07409 D44 2.66947 -0.00000 -0.00002 0.00003 0.00001 2.66948 D45 -2.39736 -0.00000 -0.00002 0.00005 0.00003 -2.39733 D46 0.19804 -0.00000 0.00003 -0.00001 0.00002 0.19806 D47 -2.87008 0.00000 -0.00010 0.00023 0.00014 -2.86994 D48 0.28660 -0.00000 -0.00006 0.00018 0.00012 0.28672 D49 -0.28105 -0.00000 -0.00009 0.00016 0.00007 -0.28098 D50 2.87563 -0.00000 -0.00005 0.00010 0.00005 2.87568 D51 2.29942 0.00000 -0.00009 0.00025 0.00015 2.29957 D52 -0.82709 0.00000 -0.00006 0.00019 0.00013 -0.82696 D53 0.06212 0.00000 0.00015 -0.00033 -0.00019 0.06193 D54 3.06652 0.00000 0.00013 -0.00027 -0.00014 3.06638 D55 -2.48428 0.00000 0.00012 -0.00025 -0.00013 -2.48441 D56 0.52012 -0.00000 0.00010 -0.00019 -0.00008 0.52004 D57 1.22941 -0.00000 0.00014 -0.00035 -0.00021 1.22920 D58 -2.04937 -0.00000 0.00013 -0.00029 -0.00017 -2.04954 D59 -0.20652 0.00000 0.00006 -0.00009 -0.00003 -0.20655 D60 -2.55852 -0.00000 0.00005 -0.00009 -0.00004 -2.55855 D61 2.32190 0.00000 0.00005 0.00001 0.00006 2.32196 D62 -0.03010 0.00000 0.00004 0.00002 0.00005 -0.03005 D63 3.13393 0.00000 0.00008 -0.00006 0.00001 3.13394 D64 -0.21006 0.00000 0.00008 -0.00006 0.00002 -0.21004 D65 -0.02286 0.00000 0.00004 -0.00000 0.00003 -0.02282 D66 2.91634 0.00000 0.00004 -0.00000 0.00004 2.91638 D67 -2.83369 -0.00000 -0.00007 -0.00002 -0.00009 -2.83378 D68 0.50806 0.00000 -0.00006 -0.00003 -0.00009 0.50797 D69 0.50616 -0.00000 -0.00007 -0.00002 -0.00009 0.50607 D70 -2.43527 -0.00000 -0.00006 -0.00003 -0.00009 -2.43536 D71 -0.27043 0.00000 0.00009 -0.00002 0.00007 -0.27035 D72 2.65597 0.00000 0.00009 -0.00001 0.00008 2.65605 D73 2.74679 -0.00000 -0.00012 0.00019 0.00006 2.74685 D74 -0.25205 0.00000 -0.00011 0.00012 0.00001 -0.25203 D75 -0.11252 -0.00000 0.00001 -0.00023 -0.00022 -0.11274 D76 3.01578 -0.00000 0.00008 -0.00022 -0.00014 3.01563 D77 1.20705 -0.00000 -0.00003 -0.00017 -0.00020 1.20685 D78 -1.94784 -0.00000 0.00004 -0.00016 -0.00012 -1.94796 D79 -2.72983 -0.00000 -0.00003 -0.00017 -0.00020 -2.73003 D80 0.39847 -0.00000 0.00004 -0.00016 -0.00012 0.39835 D81 0.00813 0.00000 -0.00002 0.00001 -0.00000 0.00813 D82 -3.13936 -0.00000 -0.00004 0.00005 0.00001 -3.13935 D83 -3.13249 0.00000 -0.00009 -0.00006 -0.00015 -3.13264 D84 0.00320 -0.00000 -0.00011 -0.00002 -0.00014 0.00307 D85 -3.05991 -0.00000 -0.00110 -0.00034 -0.00144 -3.06135 D86 0.08297 -0.00000 -0.00105 -0.00036 -0.00141 0.08156 D87 0.08783 0.00000 -0.00107 -0.00037 -0.00145 0.08638 D88 -3.05248 0.00000 -0.00102 -0.00039 -0.00142 -3.05389 D89 -3.13548 0.00000 0.00001 -0.00004 -0.00003 -3.13551 D90 0.01176 0.00000 -0.00007 -0.00006 -0.00013 0.01164 D91 0.00482 0.00000 -0.00004 -0.00002 -0.00006 0.00477 D92 -3.13111 -0.00000 -0.00012 -0.00004 -0.00016 -3.13127 D93 3.13657 -0.00000 -0.00000 0.00003 0.00003 3.13660 D94 -0.00393 -0.00000 0.00001 0.00002 0.00004 -0.00389 D95 -0.00377 0.00000 0.00004 0.00002 0.00006 -0.00371 D96 3.13893 0.00000 0.00006 0.00001 0.00006 3.13899 D97 -0.00245 -0.00000 0.00001 0.00001 0.00002 -0.00243 D98 -3.14134 -0.00000 -0.00002 0.00000 -0.00001 -3.14136 D99 3.13357 -0.00000 0.00008 0.00003 0.00011 3.13369 D100 -0.00532 0.00000 0.00006 0.00002 0.00008 -0.00524 D101 -0.00104 0.00000 0.00002 0.00000 0.00002 -0.00102 D102 -3.14103 -0.00000 -0.00004 0.00002 -0.00002 -3.14106 D103 3.13787 0.00000 0.00004 0.00001 0.00005 3.13792 D104 -0.00212 -0.00000 -0.00002 0.00003 0.00001 -0.00211 D105 0.00208 0.00000 -0.00001 -0.00001 -0.00002 0.00206 D106 -3.14064 -0.00000 -0.00005 0.00001 -0.00004 -3.14068 D107 -3.14111 0.00000 0.00005 -0.00002 0.00003 -3.14109 D108 -0.00065 0.00000 0.00001 -0.00001 0.00001 -0.00064 D109 0.00035 -0.00000 -0.00002 -0.00000 -0.00002 0.00033 D110 3.14083 -0.00000 -0.00003 0.00001 -0.00002 3.14081 D111 -3.14010 0.00000 0.00001 -0.00002 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005223 0.000006 NO RMS Displacement 0.000914 0.000004 NO Predicted change in Energy=-4.672516D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647573 5.300817 7.297154 2 9 0 -1.111855 7.919510 3.842584 3 9 0 3.888058 9.620510 3.883677 4 8 0 3.115844 5.624584 4.904005 5 1 0 3.257895 5.387600 3.965909 6 7 0 5.255889 7.457757 0.950158 7 7 0 4.349838 6.053509 2.458068 8 7 0 4.951280 7.089073 3.082088 9 7 0 2.054243 7.542809 8.479348 10 7 0 -0.391185 9.413728 15.446437 11 6 0 4.555742 6.320556 1.181001 12 6 0 5.482993 7.915487 2.169682 13 6 0 4.939662 7.174235 4.534486 14 6 0 3.540025 6.927221 5.063383 15 6 0 2.419345 8.005230 4.927413 16 6 0 1.063660 7.508539 4.595345 17 6 0 0.116954 8.358870 4.154813 18 6 0 0.344907 9.790290 4.256117 19 6 0 1.632401 10.179395 4.202310 20 6 0 2.658200 9.344277 4.365151 21 6 0 3.075526 7.578024 6.296637 22 6 0 2.296459 6.917886 7.364931 23 6 0 1.009679 5.522437 8.872560 24 6 0 1.323957 6.765041 9.351306 25 6 0 0.953319 7.318441 10.667622 26 6 0 0.294704 6.536550 11.626196 27 6 0 -0.054308 7.070561 12.856233 28 6 0 0.257622 8.404908 13.144159 29 6 0 0.918540 9.195721 12.198091 30 6 0 1.261889 8.650981 10.969786 31 6 0 -0.101805 8.963663 14.419431 32 1 0 4.187859 5.673119 0.398282 33 1 0 6.010441 8.819533 2.437450 34 1 0 0.834913 6.457694 4.722917 35 1 0 -0.486831 10.426015 4.554596 36 1 0 3.702494 8.372300 6.689507 37 1 0 0.446059 4.733527 9.348596 38 1 0 0.054431 5.499801 11.417599 39 1 0 -0.563513 6.462003 13.594859 40 1 0 1.157807 10.227949 12.427879 41 1 0 1.773213 9.254024 10.229126 42 1 0 5.325908 8.149311 4.820260 43 1 0 5.585169 6.392513 4.943851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138681 0.000000 3 F 5.944018 5.281497 0.000000 4 O 2.826270 4.926127 4.195809 0.000000 5 H 3.701063 5.051780 4.280350 0.977939 0.000000 6 N 7.612929 7.009101 3.892813 4.855227 4.168007 7 N 5.593348 5.935396 3.868992 2.772964 1.977210 8 N 5.646160 6.166813 2.860273 2.972026 2.558066 9 N 2.567000 5.627225 5.366555 4.194003 5.144398 10 N 9.353255 11.721837 12.330941 11.738813 12.701497 11 C 6.848697 6.462378 4.317402 4.051968 3.211001 12 C 6.916496 6.803722 2.896326 4.281139 3.816766 13 C 4.688270 6.136368 2.741111 2.421627 2.518667 14 C 3.349074 4.910699 2.960851 1.379201 1.911669 15 C 3.677656 3.695074 2.419841 2.480551 2.911982 16 C 3.537621 2.338463 3.597793 2.802858 3.115965 17 C 4.644221 1.341825 3.985784 4.126857 4.327775 18 C 5.576757 2.406862 3.566715 5.044894 5.287097 19 C 5.777440 3.573153 2.345605 4.841413 5.065512 20 C 5.095839 4.064031 1.349322 3.786280 4.021730 21 C 2.868057 4.865505 3.264098 2.399370 3.203671 22 C 1.743720 5.002677 4.685776 2.898306 3.849608 23 C 1.714039 5.962174 7.068821 4.493973 5.398878 24 C 2.543270 6.132862 6.680066 4.928487 5.885572 25 C 3.989091 7.155932 7.741713 6.384743 7.345214 26 C 4.700840 8.029669 9.075770 7.346996 8.293406 27 C 6.077150 9.115097 10.126760 8.682087 9.635399 28 C 6.764231 9.414371 10.020693 9.154222 10.116623 29 C 6.302456 8.692854 8.839003 8.413373 9.367134 30 C 4.986038 7.547629 7.619035 7.027796 7.980476 31 C 8.197780 10.676149 11.285060 10.585181 11.547811 32 H 7.361121 6.707939 5.274444 4.631751 3.697880 33 H 7.418403 7.315158 2.690287 4.966919 4.657344 34 H 2.936917 2.588782 4.475424 2.435059 2.754815 35 H 6.192331 2.679587 4.498735 6.012910 6.305168 36 H 3.745123 5.611412 3.076548 3.328982 4.064983 37 H 2.444150 6.549332 8.099093 5.260810 6.107991 38 H 4.422190 8.037168 9.404091 7.198244 8.111871 39 H 6.774832 9.875823 11.140005 9.474697 10.415095 40 H 7.130276 9.175377 8.990364 9.035129 9.972176 41 H 4.923423 7.133895 6.698627 6.582735 7.508755 42 H 5.270586 6.515631 2.260316 3.356433 3.554383 43 H 4.715347 6.956625 3.797910 2.586285 2.717062 6 7 8 9 10 6 N 0.000000 7 N 2.250918 0.000000 8 N 2.184912 1.350380 0.000000 9 N 8.182083 6.613893 6.142403 0.000000 10 N 15.679840 14.229059 13.668324 7.617138 0.000000 11 C 1.355257 1.320837 2.088349 7.811355 15.412413 12 C 1.322246 2.198674 1.340956 7.190765 14.595305 13 C 3.609404 2.432166 1.454939 4.901369 12.349248 14 C 4.488238 2.864758 2.437902 3.775621 11.377387 15 C 4.915716 3.692382 3.264240 3.600469 10.978744 16 C 5.555605 4.181391 4.192790 4.008480 11.112719 17 C 6.122946 5.109887 5.112126 4.808394 11.352168 18 C 6.363004 5.765066 5.467504 5.080225 11.220824 19 C 5.577945 5.239254 4.671182 5.042082 11.450395 20 C 4.687122 4.162662 3.462717 4.531741 11.493411 21 C 5.775231 4.322341 3.753779 2.410080 9.955237 22 C 7.085125 5.388953 5.041837 1.300432 8.874875 23 C 9.194576 7.251511 7.177753 2.308166 7.766622 24 C 9.301572 7.561678 7.250211 1.377879 6.863518 25 C 10.628293 8.974027 8.577682 2.459861 5.388413 26 C 11.808462 10.036534 9.746320 3.743152 4.831443 27 C 13.042344 11.338110 10.981356 4.881202 3.508999 28 C 13.212624 11.681946 11.180659 5.072625 2.595987 29 C 12.179866 10.794228 10.188350 4.225043 3.509224 30 C 10.852132 9.419747 8.846861 2.838688 4.832685 31 C 14.573743 13.090468 12.553211 6.477033 1.158033 32 H 2.151787 2.100870 3.128986 8.564560 16.168079 33 H 2.153096 3.226285 2.128819 7.333898 14.510948 34 H 5.897361 4.200905 4.476096 4.095732 11.190860 35 H 7.401443 6.848913 6.548016 5.493052 10.939199 36 H 6.015775 4.868359 4.027358 2.570665 9.722480 37 H 10.054335 8.028775 8.069370 3.351703 7.732329 38 H 11.851417 9.951398 9.797227 4.099566 5.634619 39 H 13.955123 12.179327 11.887999 5.847157 3.488655 40 H 12.498253 11.269967 10.563465 4.858444 3.489130 41 H 10.072480 8.790429 8.115866 2.463526 5.650704 42 H 3.932027 3.305306 2.070191 4.945762 12.132582 43 H 4.146415 2.796442 2.086426 5.127412 12.455876 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481671 2.537117 0.000000 14 C 4.058647 3.622885 1.516486 0.000000 15 C 4.630110 4.122993 2.682711 1.560934 0.000000 16 C 5.026300 5.057663 3.890868 2.586382 1.481504 17 C 5.718489 5.738616 4.980565 3.820018 2.454175 18 C 6.263109 5.853890 5.294621 4.365504 2.817867 19 C 5.706564 4.907537 4.480993 3.867442 2.423231 20 C 4.783551 3.852399 3.153224 2.665952 1.471814 21 C 5.471928 4.789733 2.596772 1.469768 1.577293 22 C 6.610761 6.175744 3.881192 2.616040 2.671874 23 C 8.507152 8.406295 6.082112 4.783921 4.869867 24 C 8.797493 8.378355 6.036763 4.829446 4.723217 25 C 10.196529 9.648284 7.316220 6.184787 5.964135 26 C 11.282961 10.874073 8.501448 7.331797 7.179472 27 C 12.574821 12.065570 9.705769 8.583024 8.358155 28 C 12.881597 12.164834 9.877374 8.846281 8.505746 29 C 11.952912 11.092440 8.887444 7.932360 7.518807 30 C 10.587760 9.787773 7.557769 6.561010 6.186030 31 C 14.280575 13.503518 11.239688 10.244299 9.867787 32 H 1.080353 3.137427 4.463939 4.873975 5.392533 33 H 3.152729 1.080371 2.872479 4.071771 4.445106 34 H 5.138925 5.499892 4.171079 2.766587 2.224210 35 H 7.325536 6.901403 6.326239 5.358730 3.800664 36 H 5.939809 4.879310 2.758633 2.181497 2.210472 37 H 9.279966 9.329114 7.023188 5.722584 5.843352 38 H 11.212644 10.992215 8.605024 7.386674 7.347959 39 H 13.428726 13.007979 10.624621 9.478478 9.295355 40 H 12.381678 11.370370 9.270019 8.414605 7.923948 41 H 9.910412 8.972669 6.839652 5.934689 5.484992 42 H 4.145082 2.665504 1.087026 2.177611 2.912104 43 H 3.901787 3.166370 1.093320 2.117266 3.552966 16 17 18 19 20 16 C 0.000000 17 C 1.346619 0.000000 18 C 2.416210 1.452993 0.000000 19 C 2.758879 2.369208 1.346083 0.000000 20 C 2.442434 2.733716 2.358420 1.332743 0.000000 21 C 2.635683 3.735007 4.063757 3.638124 2.650368 22 C 3.088571 4.139026 4.660900 4.591359 3.875166 23 C 4.716151 5.576688 6.322028 6.624671 6.135211 24 C 4.820758 5.567827 6.005966 6.185880 5.770131 25 C 6.076254 6.648209 6.898376 7.102567 6.836064 26 C 7.139252 7.692464 8.056513 8.376982 8.135860 27 C 8.347692 8.797943 9.028749 9.348809 9.199238 28 C 8.633389 8.990565 8.995788 9.219300 9.149655 29 C 7.789056 8.126327 7.984831 8.087628 8.025176 30 C 6.479040 6.916651 6.871116 6.947809 6.786129 31 C 9.999419 10.284747 10.206656 10.434320 10.433171 32 H 5.544792 6.156058 6.826585 6.427092 5.617233 33 H 5.553904 6.155869 6.028946 4.912350 3.902422 34 H 1.082993 2.110136 3.400618 3.841624 3.432890 35 H 3.304141 2.190313 1.088588 2.162422 3.331256 36 H 3.477793 4.391009 4.382405 3.706349 2.727255 37 H 5.538548 6.342461 7.177355 7.586115 7.140540 38 H 7.183086 7.805527 8.353412 8.743511 8.443733 39 H 9.205118 9.652752 9.955643 10.337360 10.191882 40 H 8.291722 8.545201 8.223749 8.239392 8.248615 41 H 5.940511 6.359385 6.164777 6.099069 5.931067 42 H 4.316009 5.255468 5.274604 4.259706 2.958333 43 H 4.670227 5.864343 6.283169 5.524014 4.197017 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889542 2.424051 0.000000 24 C 3.613853 2.216937 1.368223 0.000000 25 C 4.865866 3.587790 2.539892 1.475232 0.000000 26 C 6.100970 4.723433 3.020285 2.507328 1.401425 27 C 7.285717 5.975267 4.404362 3.778554 2.422143 28 C 7.450697 6.306154 5.207762 4.267549 2.792426 29 C 6.488197 5.517847 4.955853 3.765203 2.422339 30 C 5.126289 4.131457 3.774885 2.485981 1.400779 31 C 8.831490 7.726762 6.621572 5.705491 4.230381 32 H 6.297344 7.325369 9.051902 9.463132 10.891679 33 H 5.004837 6.456779 8.791422 8.601481 9.775658 34 H 2.958391 3.054199 4.257322 4.664292 6.007863 35 H 4.882227 5.286932 6.702942 6.300009 7.007149 36 H 1.085501 2.132711 4.487616 3.914830 4.949139 37 H 4.931502 3.482862 1.080119 2.213089 2.946001 38 H 6.298434 4.843735 2.718498 2.735342 2.162849 39 H 8.231170 6.870173 5.065356 4.654258 3.406316 40 H 6.949236 6.155200 5.899498 4.635153 3.406693 41 H 4.468721 3.732954 4.043265 2.677207 2.147321 42 H 2.751414 4.143588 6.476993 6.201790 7.348573 43 H 3.087681 4.117433 6.093184 6.141853 7.421113 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790840 2.407697 1.386854 0.000000 31 C 3.721594 2.455541 1.437955 2.455465 3.722564 32 H 11.915042 13.234401 13.614949 12.740984 11.365987 33 H 11.059598 12.181590 12.161434 11.015402 9.766161 34 H 6.924832 8.204704 8.662692 7.961282 6.634470 35 H 8.108407 8.964560 8.855489 7.868400 6.882109 36 H 6.273270 7.337343 7.316471 6.226791 4.935079 37 H 2.908824 4.244480 5.284018 5.315452 4.317439 38 H 1.084477 2.132787 3.385549 3.875006 3.404178 39 H 2.148891 1.084067 2.156912 3.408908 3.874884 40 H 3.874800 3.409078 2.155660 1.084226 2.150278 41 H 3.394475 3.874150 3.393440 2.147252 1.083370 42 H 8.615961 9.730740 9.748855 8.657498 7.388139 43 H 8.524288 9.740084 9.983864 9.069697 7.752633 31 32 33 34 35 31 C 0.000000 32 H 15.027360 0.000000 33 H 13.451699 4.168925 0.000000 34 H 10.058813 5.528135 6.130883 0.000000 35 H 9.980065 7.856061 7.019802 4.186037 0.000000 36 H 8.635632 6.862993 4.858665 3.969410 5.130890 37 H 6.626279 9.746385 9.768405 4.951855 7.500476 38 H 4.586256 11.770328 11.275537 6.807752 8.465303 39 H 2.674209 14.048044 13.162925 8.981480 9.871456 40 H 2.674196 13.215101 11.195551 8.584027 8.045660 41 H 4.599855 10.737732 8.879926 6.246455 6.219457 42 H 11.057456 5.194283 2.568183 4.800009 6.248351 43 H 11.346326 4.809596 3.514731 4.755838 7.299989 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.626799 2.240830 0.000000 39 H 8.338582 4.694424 2.459299 0.000000 40 H 6.545822 6.338552 4.959182 4.301992 0.000000 41 H 4.126556 4.792866 4.296611 4.958208 2.482291 42 H 2.485816 7.482402 8.850608 10.701677 8.920184 43 H 3.242119 6.968821 8.561273 10.613720 9.503829 41 42 43 41 H 0.000000 42 H 6.564897 0.000000 43 H 7.117119 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277792 0.0637773 0.0619056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4032776806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000910 -0.000702 0.000459 Rot= 1.000000 0.000014 -0.000008 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1789 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2246 2124. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000021 -0.000000861 2 9 -0.000000027 0.000001228 0.000000001 3 9 0.000000074 0.000000928 -0.000000100 4 8 0.000000370 0.000001288 -0.000001364 5 1 -0.000000151 0.000000640 -0.000001729 6 7 -0.000000440 0.000002052 0.000000438 7 7 0.000000707 0.000002610 -0.000000422 8 7 -0.000000921 0.000002193 -0.000000695 9 7 -0.000000883 -0.000000782 0.000001392 10 7 -0.000000613 -0.000004203 -0.000000097 11 6 0.000000543 0.000001139 -0.000001607 12 6 0.000002081 0.000001904 0.000002753 13 6 -0.000000023 0.000000708 0.000000230 14 6 -0.000000055 0.000000049 0.000000994 15 6 -0.000000397 0.000000626 -0.000000768 16 6 -0.000000525 0.000000386 -0.000000419 17 6 0.000001467 0.000002513 0.000000085 18 6 0.000000503 0.000000116 0.000000965 19 6 -0.000001865 0.000002808 0.000001536 20 6 0.000002495 0.000000944 0.000000858 21 6 0.000001028 0.000000427 0.000001667 22 6 -0.000000721 -0.000000768 -0.000001013 23 6 0.000000217 0.000000023 -0.000000066 24 6 -0.000000263 -0.000000858 -0.000000838 25 6 0.000000031 -0.000001569 -0.000000112 26 6 0.000000560 -0.000001540 -0.000001122 27 6 0.000000076 -0.000002377 -0.000000790 28 6 -0.000000312 -0.000003143 -0.000000210 29 6 -0.000000646 -0.000002563 0.000000929 30 6 -0.000001003 -0.000003079 -0.000000442 31 6 -0.000000506 -0.000001904 0.000002079 32 1 -0.000000217 0.000003056 -0.000001190 33 1 0.000000001 0.000002047 0.000000576 34 1 0.000000079 0.000000606 -0.000000790 35 1 0.000000451 0.000001301 0.000000984 36 1 0.000000469 0.000000534 0.000000734 37 1 -0.000000325 -0.000001334 -0.000001423 38 1 -0.000000658 -0.000002019 -0.000001290 39 1 -0.000000763 -0.000002823 -0.000000592 40 1 -0.000000288 -0.000002339 0.000001180 41 1 0.000000036 -0.000001340 0.000000496 42 1 -0.000000005 0.000001304 0.000000130 43 1 0.000000465 0.000001233 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001727 RMS 0.000000430 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 DE= -3.34D-09 DEPred=-4.67D-09 R= 7.16D-01 Trust test= 7.16D-01 RLast= 3.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00024 0.00197 0.00247 0.00304 0.00664 Eigenvalues --- 0.01033 0.01138 0.01475 0.01584 0.01674 Eigenvalues --- 0.01740 0.01829 0.01877 0.01973 0.01993 Eigenvalues --- 0.02042 0.02094 0.02151 0.02161 0.02182 Eigenvalues --- 0.02200 0.02211 0.02231 0.02264 0.02346 Eigenvalues --- 0.02360 0.02546 0.02758 0.02850 0.03114 Eigenvalues --- 0.03196 0.03590 0.03735 0.05137 0.05506 Eigenvalues --- 0.05783 0.05902 0.06384 0.06716 0.07169 Eigenvalues --- 0.07253 0.08078 0.08984 0.09998 0.11996 Eigenvalues --- 0.12894 0.13840 0.14529 0.14619 0.15330 Eigenvalues --- 0.15525 0.15630 0.15862 0.16000 0.16084 Eigenvalues --- 0.16273 0.16813 0.17771 0.18680 0.20629 Eigenvalues --- 0.21484 0.22026 0.22074 0.22562 0.22881 Eigenvalues --- 0.23678 0.24203 0.24565 0.24761 0.25093 Eigenvalues --- 0.25439 0.25905 0.26933 0.27734 0.28915 Eigenvalues --- 0.29535 0.30265 0.30395 0.31350 0.32090 Eigenvalues --- 0.32618 0.33021 0.34168 0.34338 0.34811 Eigenvalues --- 0.35023 0.35114 0.35271 0.35410 0.35437 Eigenvalues --- 0.35510 0.35568 0.35720 0.35928 0.36080 Eigenvalues --- 0.36290 0.36674 0.37978 0.40243 0.41767 Eigenvalues --- 0.42503 0.43309 0.45469 0.45843 0.46134 Eigenvalues --- 0.47163 0.48347 0.48462 0.49227 0.49526 Eigenvalues --- 0.50578 0.51191 0.52452 0.52810 0.53435 Eigenvalues --- 0.54731 0.55798 0.56331 0.60656 0.61186 Eigenvalues --- 0.64181 0.67597 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 RFO step: Lambda=-1.87286050D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.25395 0.15005 0.59599 0.00001 Iteration 1 RMS(Cart)= 0.00039043 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 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 0.00000 0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00001 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94974 -0.00000 -0.00004 0.00001 -0.00004 2.94970 R22 2.77746 0.00000 0.00001 0.00000 0.00001 2.77747 R23 2.79964 0.00000 0.00002 0.00000 0.00002 2.79965 R24 2.78133 0.00000 0.00001 0.00000 0.00001 2.78134 R25 2.98065 0.00000 0.00001 0.00000 0.00001 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74576 -0.00000 0.00001 0.00000 0.00001 2.74577 R29 2.54373 -0.00000 -0.00002 0.00000 -0.00001 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00001 0.00000 -0.00000 2.51851 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58557 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78779 -0.00000 -0.00000 -0.00000 -0.00001 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64709 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 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 2.71734 0.00000 0.00001 -0.00000 0.00000 2.71734 R45 2.62077 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87031 0.00000 -0.00001 0.00000 -0.00001 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09744 0.00000 0.00002 0.00000 0.00002 2.09745 A7 2.27355 -0.00000 -0.00002 -0.00000 -0.00002 2.27353 A8 1.94956 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 -0.00001 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21696 0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00001 -0.00000 0.00000 2.14201 A15 1.92409 -0.00000 0.00000 0.00000 0.00001 1.92410 A16 1.88820 -0.00000 -0.00001 -0.00000 -0.00001 1.88819 A17 1.90414 0.00000 0.00001 0.00000 0.00001 1.90415 A18 1.96315 0.00000 -0.00001 -0.00000 -0.00001 1.96314 A19 1.87326 0.00000 0.00001 -0.00000 0.00001 1.87327 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00001 0.00000 0.00001 1.97949 A22 2.00579 0.00000 0.00001 0.00000 0.00001 2.00580 A23 2.00201 0.00000 0.00001 -0.00000 0.00001 2.00202 A24 2.11737 -0.00000 -0.00001 -0.00000 -0.00001 2.11735 A25 2.10854 -0.00000 -0.00002 -0.00000 -0.00002 2.10852 A26 2.03194 0.00000 0.00003 -0.00001 0.00003 2.03196 A27 2.14728 -0.00000 0.00002 -0.00000 0.00002 2.14730 A28 1.94754 0.00000 -0.00001 -0.00000 -0.00001 1.94753 A29 2.07654 0.00000 -0.00003 0.00000 -0.00003 2.07651 A30 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10660 A31 2.10011 -0.00000 -0.00001 0.00000 -0.00001 2.10011 A32 2.08540 0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00001 0.00000 0.00001 2.09759 A34 2.10967 -0.00000 0.00001 -0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 0.00000 -0.00000 2.07426 A36 2.08171 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01755 0.00000 -0.00003 0.00000 -0.00002 2.01753 A38 2.06527 0.00000 0.00001 -0.00000 0.00001 2.06528 A39 2.18089 -0.00000 0.00001 -0.00000 0.00001 2.18090 A40 2.15337 -0.00000 0.00003 -0.00001 0.00003 2.15340 A41 2.06064 0.00000 0.00002 -0.00000 0.00002 2.06066 A42 2.12900 0.00000 0.00001 -0.00000 0.00001 2.12901 A43 2.08502 -0.00000 -0.00004 0.00000 -0.00004 2.08498 A44 2.18385 0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03213 0.00000 0.00001 -0.00000 0.00001 2.03214 A46 2.12845 0.00000 -0.00002 0.00000 -0.00001 2.12843 A47 1.93508 -0.00000 0.00001 0.00000 0.00001 1.93510 A48 1.94949 -0.00000 0.00001 -0.00000 0.00000 1.94950 A49 1.99286 -0.00000 -0.00000 0.00000 -0.00000 1.99286 A50 2.19238 0.00000 0.00000 -0.00000 0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 0.00000 -0.00000 1.93215 A53 2.09999 -0.00000 0.00001 -0.00000 0.00001 2.10000 A54 2.25104 0.00000 -0.00001 -0.00000 -0.00001 2.25103 A55 1.99649 0.00000 0.00001 -0.00000 0.00000 1.99650 A56 2.07838 -0.00000 0.00000 0.00000 0.00000 2.07838 A57 2.20830 0.00000 -0.00001 0.00000 -0.00001 2.20829 A58 2.11659 0.00000 -0.00000 0.00000 -0.00000 2.11659 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07913 0.00000 0.00001 -0.00000 0.00000 2.07914 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00001 0.00000 -0.00001 2.10125 A63 2.07530 0.00000 0.00001 -0.00000 0.00001 2.07531 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10618 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14168 -0.00000 -0.00001 -0.00000 -0.00001 3.14168 A77 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00861 -0.00000 -0.00001 0.00000 -0.00001 0.00861 D2 3.13768 -0.00000 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1.61520 D39 -0.03997 0.00000 0.00006 -0.00001 0.00005 -0.03992 D40 -2.56012 0.00000 0.00000 0.00000 0.00001 -2.56012 D41 2.45090 -0.00000 0.00007 -0.00001 0.00007 2.45097 D42 -0.06926 0.00000 0.00002 0.00000 0.00002 -0.06924 D43 0.07409 -0.00000 -0.00004 0.00000 -0.00004 0.07405 D44 2.66948 0.00000 -0.00001 -0.00000 -0.00002 2.66946 D45 -2.39733 -0.00000 -0.00003 -0.00000 -0.00003 -2.39736 D46 0.19806 -0.00000 -0.00000 -0.00001 -0.00001 0.19805 D47 -2.86994 -0.00000 -0.00016 0.00001 -0.00015 -2.87009 D48 0.28672 0.00000 -0.00014 0.00001 -0.00013 0.28659 D49 -0.28098 -0.00000 -0.00010 0.00000 -0.00009 -0.28107 D50 2.87568 -0.00000 -0.00007 -0.00000 -0.00008 2.87561 D51 2.29957 -0.00000 -0.00017 0.00001 -0.00016 2.29941 D52 -0.82696 -0.00000 -0.00015 0.00001 -0.00014 -0.82710 D53 0.06193 0.00000 0.00024 -0.00002 0.00022 0.06215 D54 3.06638 0.00000 0.00018 -0.00001 0.00016 3.06654 D55 -2.48441 0.00000 0.00017 -0.00001 0.00016 -2.48425 D56 0.52004 0.00000 0.00011 -0.00000 0.00011 0.52014 D57 1.22920 0.00000 0.00026 -0.00002 0.00024 1.22944 D58 -2.04954 0.00000 0.00019 -0.00001 0.00018 -2.04936 D59 -0.20655 0.00000 0.00007 -0.00001 0.00006 -0.20649 D60 -2.55855 -0.00000 0.00006 -0.00001 0.00005 -2.55850 D61 2.32196 0.00000 -0.00002 0.00000 -0.00002 2.32194 D62 -0.03005 0.00000 -0.00003 0.00000 -0.00002 -0.03007 D63 3.13394 0.00000 0.00002 0.00000 0.00002 3.13396 D64 -0.21004 -0.00000 0.00003 0.00000 0.00003 -0.21001 D65 -0.02282 0.00000 -0.00001 0.00001 0.00000 -0.02282 D66 2.91638 -0.00000 0.00001 0.00001 0.00001 2.91640 D67 -2.83378 0.00000 0.00004 -0.00001 0.00003 -2.83375 D68 0.50797 -0.00000 0.00004 -0.00001 0.00004 0.50801 D69 0.50607 0.00000 0.00002 -0.00001 0.00002 0.50609 D70 -2.43536 0.00000 0.00003 -0.00000 0.00003 -2.43533 D71 -0.27035 -0.00000 -0.00001 0.00001 -0.00000 -0.27035 D72 2.65605 0.00000 -0.00001 0.00000 -0.00001 2.65604 D73 2.74685 -0.00000 -0.00012 0.00000 -0.00012 2.74673 D74 -0.25203 -0.00000 -0.00006 -0.00000 -0.00006 -0.25210 D75 -0.11274 0.00000 0.00014 -0.00003 0.00011 -0.11263 D76 3.01563 0.00000 0.00012 -0.00003 0.00009 3.01572 D77 1.20685 0.00000 0.00011 -0.00003 0.00008 1.20693 D78 -1.94796 0.00000 0.00008 -0.00003 0.00005 -1.94791 D79 -2.73003 0.00000 0.00012 -0.00003 0.00009 -2.72994 D80 0.39835 0.00000 0.00009 -0.00002 0.00006 0.39841 D81 0.00813 -0.00000 -0.00000 0.00001 0.00000 0.00813 D82 -3.13935 -0.00000 -0.00002 -0.00000 -0.00002 -3.13938 D83 -3.13264 -0.00000 0.00007 0.00000 0.00007 -3.13257 D84 0.00307 -0.00000 0.00005 -0.00001 0.00004 0.00311 D85 -3.06135 0.00000 0.00055 0.00000 0.00055 -3.06080 D86 0.08156 0.00000 0.00055 0.00000 0.00055 0.08212 D87 0.08638 0.00000 0.00057 0.00001 0.00058 0.08696 D88 -3.05389 0.00000 0.00057 0.00001 0.00058 -3.05331 D89 -3.13551 0.00000 0.00002 0.00001 0.00003 -3.13548 D90 0.01164 -0.00000 0.00005 0.00001 0.00006 0.01170 D91 0.00477 -0.00000 0.00002 0.00001 0.00003 0.00480 D92 -3.13127 -0.00000 0.00005 0.00001 0.00006 -3.13121 D93 3.13660 -0.00000 -0.00002 -0.00001 -0.00003 3.13657 D94 -0.00389 -0.00000 -0.00002 -0.00001 -0.00003 -0.00392 D95 -0.00371 0.00000 -0.00002 -0.00000 -0.00002 -0.00373 D96 3.13899 0.00000 -0.00002 -0.00000 -0.00002 3.13897 D97 -0.00243 -0.00000 -0.00001 -0.00001 -0.00002 -0.00245 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13369 0.00000 -0.00004 -0.00001 -0.00005 3.13364 D100 -0.00524 0.00000 -0.00003 -0.00000 -0.00003 -0.00527 D101 -0.00102 0.00000 -0.00001 0.00000 -0.00000 -0.00102 D102 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D103 3.13792 0.00000 -0.00001 -0.00000 -0.00002 3.13791 D104 -0.00211 0.00000 -0.00001 -0.00001 -0.00001 -0.00213 D105 0.00206 -0.00000 0.00001 0.00000 0.00001 0.00207 D106 -3.14068 -0.00000 0.00001 -0.00000 0.00001 -3.14067 D107 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D108 -0.00064 0.00000 0.00000 0.00000 0.00001 -0.00064 D109 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 0.00000 0.00000 0.00001 -3.14010 D112 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002181 0.000006 NO RMS Displacement 0.000390 0.000004 NO Predicted change in Energy=-8.733573D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647573 5.300784 7.297126 2 9 0 -1.111899 7.919952 3.842978 3 9 0 3.888136 9.620409 3.883457 4 8 0 3.115747 5.624550 4.903922 5 1 0 3.257720 5.387609 3.965802 6 7 0 5.256026 7.457589 0.950114 7 7 0 4.349653 6.053506 2.457981 8 7 0 4.951277 7.088945 3.082030 9 7 0 2.054271 7.542771 8.479321 10 7 0 -0.391468 9.413772 15.446283 11 6 0 4.555648 6.320523 1.180921 12 6 0 5.483187 7.915259 2.169652 13 6 0 4.939663 7.174104 4.534431 14 6 0 3.540019 6.927155 5.063336 15 6 0 2.419435 8.005243 4.927424 16 6 0 1.063669 7.508696 4.595431 17 6 0 0.116987 8.359161 4.155115 18 6 0 0.345083 9.790557 4.256554 19 6 0 1.632606 10.179521 4.202607 20 6 0 2.658358 9.344300 4.365199 21 6 0 3.075606 7.577951 6.296631 22 6 0 2.296488 6.917841 7.364906 23 6 0 1.009672 5.522416 8.872528 24 6 0 1.323971 6.765013 9.351273 25 6 0 0.953308 7.318422 10.667574 26 6 0 0.295258 6.536343 11.626381 27 6 0 -0.053823 7.070372 12.856393 28 6 0 0.257485 8.404920 13.144060 29 6 0 0.917859 9.195914 12.197763 30 6 0 1.261274 8.651158 10.969483 31 6 0 -0.102018 8.963697 14.419302 32 1 0 4.187649 5.673176 0.398182 33 1 0 6.010798 8.819204 2.437442 34 1 0 0.834854 6.457853 4.722902 35 1 0 -0.486546 10.426329 4.555232 36 1 0 3.702645 8.372162 6.689522 37 1 0 0.445986 4.733542 9.348548 38 1 0 0.055512 5.499430 11.417995 39 1 0 -0.562594 6.461672 13.595200 40 1 0 1.156653 10.228296 12.427354 41 1 0 1.772182 9.254339 10.228647 42 1 0 5.325940 8.149174 4.820191 43 1 0 5.585151 6.392369 4.943803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138664 0.000000 3 F 5.944108 5.281433 0.000000 4 O 2.826266 4.926201 4.195810 0.000000 5 H 3.701058 5.051872 4.280281 0.977940 0.000000 6 N 7.612969 7.009486 3.892739 4.855247 4.168023 7 N 5.593313 5.935519 3.868822 2.772933 1.977186 8 N 5.646150 6.166986 2.860221 2.972022 2.558072 9 N 2.567001 5.626951 5.366712 4.194017 5.144401 10 N 9.353242 11.721230 12.331125 11.738830 12.701496 11 C 6.848702 6.462647 4.317235 4.051966 3.210998 12 C 6.916531 6.804058 2.896352 4.281163 3.816789 13 C 4.688248 6.136432 2.741147 2.421634 2.518697 14 C 3.349068 4.910729 2.960898 1.379203 1.911668 15 C 3.677684 3.695080 2.419858 2.480545 2.911949 16 C 3.537651 2.338464 3.597757 2.802890 3.115975 17 C 4.644200 1.341825 3.985738 4.126908 4.327836 18 C 5.576703 2.406866 3.566703 5.044925 5.287148 19 C 5.777399 3.573135 2.345607 4.841415 5.065519 20 C 5.095871 4.064027 1.349320 3.786286 4.021710 21 C 2.868059 4.865447 3.264238 2.399380 3.203674 22 C 1.743720 5.002531 4.685905 2.898314 3.849608 23 C 1.714040 5.962015 7.068941 4.493975 5.398875 24 C 2.543267 6.132590 6.680212 4.928493 5.885569 25 C 3.989084 7.155560 7.741874 6.384749 7.345209 26 C 4.700832 8.029685 9.075963 7.346971 8.293386 27 C 6.077141 9.114986 10.126959 8.682071 9.635383 28 C 6.764218 9.413848 10.020868 9.154233 10.116619 29 C 6.302442 8.691975 8.839142 8.413410 9.367140 30 C 4.986025 7.546767 7.619161 7.027834 7.980482 31 C 8.197768 10.675575 11.285239 10.585196 11.547810 32 H 7.361120 6.708191 5.274230 4.631742 3.697868 33 H 7.418459 7.315531 2.690462 4.966957 4.657378 34 H 2.936996 2.588792 4.475373 2.435084 2.754796 35 H 6.192226 2.679608 4.498736 6.012917 6.305208 36 H 3.745113 5.611341 3.076773 3.328992 4.064993 37 H 2.444158 6.549162 8.099202 5.260819 6.107995 38 H 4.422180 8.037578 9.404293 7.198182 8.111832 39 H 6.774824 9.875939 11.140223 9.474665 10.415072 40 H 7.130261 9.174219 8.990478 9.035184 9.972191 41 H 4.923408 7.132691 6.698709 6.582798 7.508771 42 H 5.270571 6.515617 2.260373 3.356440 3.554399 43 H 4.715317 6.956709 3.797952 2.586329 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613866 6.142422 0.000000 10 N 15.679915 14.229041 13.668376 7.617142 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412420 12 C 1.322247 2.198672 1.340954 7.190837 14.595412 13 C 3.609401 2.432179 1.454941 4.901384 12.349316 14 C 4.488277 2.864724 2.437908 3.775631 11.377410 15 C 4.915808 3.692313 3.264247 3.600443 10.978685 16 C 5.555790 4.181383 4.192859 4.008373 11.112504 17 C 6.123282 5.109968 5.112272 4.808151 11.351705 18 C 6.363383 5.765154 5.467653 5.079923 11.220272 19 C 5.578242 5.239281 4.671287 5.041877 11.450043 20 C 4.687254 4.162605 3.462748 4.531713 11.493333 21 C 5.775289 4.322311 3.753789 2.410082 9.955248 22 C 7.085178 5.388922 5.041846 1.300433 8.874877 23 C 9.194621 7.251479 7.177753 2.308167 7.766602 24 C 9.301622 7.561645 7.250220 1.377877 6.863513 25 C 10.628348 8.973996 8.577698 2.459859 5.388411 26 C 11.808496 10.036475 9.746272 3.743129 4.831443 27 C 13.042388 11.338059 10.981326 4.881186 3.508997 28 C 13.212689 11.681921 11.180694 5.072626 2.595989 29 C 12.179945 10.794226 10.188443 4.225060 3.509228 30 C 10.852207 9.419743 8.846951 2.838710 4.832688 31 C 14.573813 13.090447 12.553255 6.477036 1.158032 32 H 2.151788 2.100873 3.128989 8.564548 16.168046 33 H 2.153095 3.226284 2.128820 7.334009 14.511115 34 H 5.897471 4.200855 4.476124 4.095693 11.190720 35 H 7.401852 6.849004 6.548158 5.492643 10.938432 36 H 6.015832 4.868340 4.027372 2.570682 9.722529 37 H 10.054382 8.028751 8.069375 3.351701 7.732287 38 H 11.851424 9.951306 9.797111 4.099522 5.634623 39 H 13.955156 12.179262 11.887935 5.847134 3.488651 40 H 12.498348 11.269983 10.563606 4.858470 3.489135 41 H 10.072569 8.790446 8.116016 2.463571 5.650710 42 H 3.932006 3.305299 2.070184 4.945783 12.132674 43 H 4.146391 2.796533 2.086435 5.127419 12.455960 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622935 1.516485 0.000000 15 C 4.630116 4.123104 2.682683 1.560915 0.000000 16 C 5.026385 5.057849 3.890888 2.586394 1.481513 17 C 5.718705 5.738921 4.980607 3.820034 2.454177 18 C 6.263346 5.854230 5.294640 4.365499 2.817862 19 C 5.706717 4.907826 4.480989 3.867423 2.423209 20 C 4.783571 3.852563 3.153212 2.665954 1.471820 21 C 5.471941 4.789800 2.596759 1.469774 1.577297 22 C 6.610769 6.175804 3.881190 2.616044 2.671868 23 C 8.507158 8.406342 6.082105 4.783921 4.869877 24 C 8.797497 8.378414 6.036767 4.829448 4.723203 25 C 10.196531 9.648352 7.316236 6.184792 5.964107 26 C 11.282958 10.874086 8.501353 7.331765 7.179542 27 C 12.574821 12.065601 9.705705 8.583004 8.358201 28 C 12.881599 12.164923 9.877419 8.846294 8.505696 29 C 11.952915 11.092579 8.887592 7.932405 7.518660 30 C 10.587762 9.787907 7.557919 6.561055 6.185872 31 C 14.280579 13.503617 11.239745 10.244318 9.867730 32 H 1.080353 3.137429 4.463951 4.873966 5.392509 33 H 3.152731 1.080371 2.872463 4.071844 4.445271 34 H 5.138949 5.500011 4.171091 2.766598 2.224218 35 H 7.325799 6.901751 6.326227 5.358695 3.800645 36 H 5.939825 4.879377 2.758619 2.181508 2.210486 37 H 9.279976 9.329162 7.023190 5.722589 5.843360 38 H 11.212631 10.992167 8.604819 7.386602 7.348111 39 H 13.428725 13.007980 10.624497 9.478440 9.295453 40 H 12.381684 11.370553 9.270248 8.414674 7.923732 41 H 9.910414 8.972853 6.839914 5.934768 5.484718 42 H 4.145069 2.665483 1.087028 2.177604 2.912042 43 H 3.901835 3.166307 1.093320 2.117274 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442434 2.733715 2.358429 1.332740 0.000000 21 C 2.635672 3.734944 4.063655 3.638041 2.650380 22 C 3.088519 4.138888 4.660722 4.591234 3.875164 23 C 4.716119 5.576558 6.321860 6.624563 6.135224 24 C 4.820669 5.567600 6.005688 6.185699 5.770116 25 C 6.076126 6.647909 6.898012 7.102333 6.836031 26 C 7.139341 7.692481 8.056472 8.376972 8.135947 27 C 8.347719 8.797862 9.028607 9.348735 9.199296 28 C 8.633204 8.990159 8.995299 9.218988 9.149591 29 C 7.788673 8.125622 7.984013 8.087080 8.024987 30 C 6.478643 6.915943 6.870302 6.947258 6.785931 31 C 9.999215 10.284307 10.206127 10.433983 10.433098 32 H 5.544842 6.156245 6.826798 6.427210 5.617215 33 H 5.554137 6.156220 6.029347 4.912722 3.902669 34 H 1.082994 2.110140 3.400628 3.841605 3.432884 35 H 3.304144 2.190326 1.088587 2.162421 3.331264 36 H 3.477785 4.390938 4.382282 3.706258 2.727282 37 H 5.538513 6.342326 7.177184 7.586004 7.140549 38 H 7.183377 7.805848 8.353673 8.743700 8.443919 39 H 9.205262 9.652850 9.955685 10.337413 10.192007 40 H 8.291194 8.544267 8.222665 8.238651 8.248328 41 H 5.939898 6.358365 6.163605 6.098245 5.930719 42 H 4.315980 5.255437 5.274539 4.259628 2.958266 43 H 4.670262 5.864394 6.283176 5.523993 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539883 1.475229 0.000000 26 C 6.100944 4.723413 3.020289 2.507321 1.401423 27 C 7.285700 5.975253 4.404358 3.778548 2.422141 28 C 7.450702 6.306152 5.207744 4.267542 2.792423 29 C 6.488223 5.517857 4.955826 3.765198 2.422336 30 C 5.126316 4.131468 3.774857 2.485976 1.400777 31 C 8.831498 7.726763 6.621554 5.705487 4.230379 32 H 6.297342 7.325362 9.051895 9.463117 10.891658 33 H 5.004938 6.456871 8.791496 8.601576 9.775767 34 H 2.958414 3.054202 4.257346 4.664268 6.007806 35 H 4.882074 5.286685 6.702691 6.299620 7.006639 36 H 1.085501 2.132715 4.487613 3.914835 4.949154 37 H 4.931507 3.482865 1.080120 2.213083 2.945982 38 H 6.298379 4.843696 2.718520 2.735330 2.162845 39 H 8.231141 6.870153 5.065358 4.654252 3.406314 40 H 6.949278 6.155218 5.899466 4.635148 3.406691 41 H 4.468773 3.732979 4.043232 2.677204 2.147321 42 H 2.751395 4.143589 6.476995 6.201803 7.348602 43 H 3.087648 4.117423 6.093170 6.141850 7.421126 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416017 2.790840 2.407698 1.386854 0.000000 31 C 3.721597 2.455542 1.437956 2.455465 3.722566 32 H 11.915042 13.234396 13.614918 12.740931 11.365934 33 H 11.059632 12.181649 12.161575 11.015617 9.766368 34 H 6.924980 8.204791 8.662581 7.960993 6.634169 35 H 8.108289 8.964316 8.854808 7.867309 6.881041 36 H 6.273205 7.337302 7.316506 6.226903 4.935200 37 H 2.908838 4.244474 5.283981 5.315398 4.317388 38 H 1.084478 2.132792 3.385552 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408907 3.874885 40 H 3.874799 3.409077 2.155660 1.084226 2.150278 41 H 3.394475 3.874151 3.393442 2.147254 1.083371 42 H 8.615869 9.730683 9.748919 8.657679 7.388321 43 H 8.524116 9.739959 9.983917 9.069919 7.752862 31 32 33 34 35 31 C 0.000000 32 H 15.027328 0.000000 33 H 13.451854 4.168926 0.000000 34 H 10.058686 5.528124 6.131045 0.000000 35 H 9.979330 7.856311 7.020211 4.186050 0.000000 36 H 8.635674 6.862996 4.858765 3.969434 5.130703 37 H 6.626241 9.746384 9.768477 4.951875 7.500221 38 H 4.586263 11.770344 11.275489 6.808099 8.465558 39 H 2.674211 14.048054 13.162941 8.981678 9.871439 40 H 2.674195 13.215030 11.195830 8.583610 8.044229 41 H 4.599857 10.737656 8.880207 6.245970 6.217962 42 H 11.057536 5.194270 2.568164 4.799989 6.248250 43 H 11.346397 4.809669 3.514618 4.755882 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.626660 2.240907 0.000000 39 H 8.338503 4.694435 2.459307 0.000000 40 H 6.545993 6.338487 4.959183 4.301991 0.000000 41 H 4.126782 4.792804 4.296608 4.958210 2.482293 42 H 2.485801 7.482413 8.850399 10.701555 8.920461 43 H 3.242059 6.968824 8.560924 10.613494 9.504182 41 42 43 41 H 0.000000 42 H 6.565210 0.000000 43 H 7.117527 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277844 0.0637785 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4065379082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000349 0.000247 -0.000158 Rot= 1.000000 -0.000005 0.000003 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2680 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2042 1750. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 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 -0.000000207 -0.000000124 -0.000001028 2 9 -0.000000033 0.000001330 -0.000000196 3 9 0.000000300 0.000001322 0.000000952 4 8 0.000000122 0.000000962 -0.000000969 5 1 0.000000158 0.000001214 -0.000000834 6 7 0.000000196 0.000002417 0.000000073 7 7 0.000000253 0.000001810 -0.000000507 8 7 0.000000240 0.000001561 0.000000163 9 7 -0.000000114 -0.000000692 -0.000000090 10 7 -0.000000488 -0.000003666 0.000000535 11 6 0.000000463 0.000002625 -0.000000551 12 6 0.000000353 0.000001966 0.000000271 13 6 -0.000000051 0.000000918 0.000000201 14 6 0.000000372 0.000000861 -0.000000197 15 6 -0.000000134 0.000000852 0.000000030 16 6 0.000000281 0.000001028 0.000000001 17 6 0.000000502 0.000001706 0.000000411 18 6 0.000000262 0.000001062 0.000000939 19 6 -0.000000029 0.000001285 0.000001026 20 6 0.000000338 0.000000890 0.000000954 21 6 0.000000049 0.000000187 -0.000000015 22 6 0.000000081 -0.000000260 -0.000000262 23 6 -0.000000175 -0.000000950 -0.000000953 24 6 -0.000000138 -0.000000921 -0.000000498 25 6 -0.000000287 -0.000001503 -0.000000117 26 6 -0.000000359 -0.000002007 -0.000000598 27 6 -0.000000436 -0.000002684 -0.000000331 28 6 -0.000000344 -0.000002700 0.000000031 29 6 -0.000000308 -0.000002174 0.000000599 30 6 -0.000000224 -0.000001892 0.000000308 31 6 -0.000000597 -0.000003195 0.000000769 32 1 0.000000435 0.000002811 -0.000000639 33 1 0.000000353 0.000001864 0.000000872 34 1 0.000000122 0.000001035 -0.000000536 35 1 0.000000312 0.000001060 0.000000944 36 1 0.000000021 0.000000077 0.000000409 37 1 -0.000000276 -0.000001051 -0.000001403 38 1 -0.000000384 -0.000001908 -0.000001034 39 1 -0.000000483 -0.000002863 -0.000000692 40 1 -0.000000277 -0.000002378 0.000001097 41 1 -0.000000189 -0.000001420 0.000000724 42 1 0.000000196 0.000000790 0.000000467 43 1 0.000000124 0.000000754 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001081 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 0.000000062 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 146 153 169 178 179 181 185 187 190 192 197 198 200 201 202 DE= -9.55D-10 DEPred=-8.73D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.39D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00168 0.00237 0.00286 0.00681 Eigenvalues --- 0.01017 0.01198 0.01456 0.01524 0.01667 Eigenvalues --- 0.01751 0.01821 0.01834 0.01923 0.01980 Eigenvalues --- 0.02029 0.02093 0.02145 0.02148 0.02164 Eigenvalues --- 0.02193 0.02203 0.02216 0.02241 0.02299 Eigenvalues --- 0.02366 0.02552 0.02687 0.02756 0.02949 Eigenvalues --- 0.03104 0.03479 0.03639 0.05123 0.05462 Eigenvalues --- 0.05775 0.05889 0.06447 0.06617 0.07127 Eigenvalues --- 0.07337 0.08126 0.08961 0.10176 0.11707 Eigenvalues --- 0.12746 0.13762 0.14082 0.14693 0.15205 Eigenvalues --- 0.15568 0.15621 0.15831 0.16000 0.16085 Eigenvalues --- 0.16251 0.17097 0.17467 0.18545 0.20506 Eigenvalues --- 0.21685 0.22070 0.22179 0.22538 0.22847 Eigenvalues --- 0.23523 0.24030 0.24434 0.24566 0.24927 Eigenvalues --- 0.25486 0.25886 0.26859 0.27711 0.28852 Eigenvalues --- 0.29454 0.30323 0.30791 0.31884 0.32236 Eigenvalues --- 0.32563 0.33173 0.34199 0.34379 0.34867 Eigenvalues --- 0.35095 0.35169 0.35252 0.35427 0.35460 Eigenvalues --- 0.35507 0.35589 0.35706 0.35919 0.36123 Eigenvalues --- 0.36472 0.36635 0.37880 0.39770 0.42135 Eigenvalues --- 0.42521 0.43643 0.44846 0.45877 0.46221 Eigenvalues --- 0.46876 0.47678 0.48098 0.48683 0.49863 Eigenvalues --- 0.50405 0.51464 0.52109 0.52420 0.53152 Eigenvalues --- 0.54175 0.55822 0.56251 0.60671 0.61997 Eigenvalues --- 0.64151 0.68090 1.29746 Eigenvalue 1 is 7.97D-07 Eigenvector: D87 D88 D85 D86 D79 1 0.49984 0.49722 0.47261 0.46998 -0.06995 D75 D83 D77 D92 D80 1 -0.06673 0.06570 -0.06563 0.06272 -0.06045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 RFO step: Lambda=-4.20810078D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.97690 0.02310 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 0.00000 0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 0.00000 -0.00000 -0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 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 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 0.00000 0.00000 2.10852 A26 2.03196 0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 -0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 0.00000 -0.00000 -0.00000 -0.00000 2.10660 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09759 0.00000 -0.00000 -0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 0.00000 0.00000 0.00000 2.01753 A38 2.06528 0.00000 -0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 2.15340 -0.00000 -0.00000 -0.00000 -0.00000 2.15339 A41 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06065 A42 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.08498 -0.00000 0.00000 0.00000 0.00000 2.08499 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 -0.00000 -0.00000 2.03214 A46 2.12843 -0.00000 0.00000 -0.00000 -0.00000 2.12843 A47 1.93510 0.00000 -0.00000 -0.00000 -0.00000 1.93509 A48 1.94950 0.00000 -0.00000 0.00000 0.00000 1.94950 A49 1.99286 -0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A54 2.25103 0.00000 0.00000 -0.00000 -0.00000 2.25103 A55 1.99650 -0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07838 0.00000 -0.00000 0.00000 0.00000 2.07839 A57 2.20829 -0.00000 0.00000 -0.00000 -0.00000 2.20829 A58 2.11659 -0.00000 0.00000 -0.00000 -0.00000 2.11659 A59 2.08746 -0.00000 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0.00000 0.00480 D92 -3.13121 -0.00000 -0.00000 0.00001 0.00001 -3.13120 D93 3.13657 -0.00000 0.00000 -0.00001 -0.00001 3.13657 D94 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D95 -0.00373 -0.00000 0.00000 -0.00001 -0.00000 -0.00373 D96 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13896 D97 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D99 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13364 D100 -0.00527 0.00000 0.00000 -0.00001 -0.00000 -0.00528 D101 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D102 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D104 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D105 0.00207 0.00000 -0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 0.00000 0.00000 -3.14067 D107 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D108 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.070749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647547 5.300788 7.297116 2 9 0 -1.111890 7.919991 3.842985 3 9 0 3.888163 9.620404 3.883484 4 8 0 3.115734 5.624545 4.903915 5 1 0 3.257708 5.387604 3.965795 6 7 0 5.256014 7.457592 0.950113 7 7 0 4.349648 6.053498 2.457973 8 7 0 4.951277 7.088932 3.082028 9 7 0 2.054281 7.542762 8.479324 10 7 0 -0.391486 9.413777 15.446273 11 6 0 4.555637 6.320526 1.180914 12 6 0 5.483183 7.915252 2.169653 13 6 0 4.939666 7.174081 4.534429 14 6 0 3.540020 6.927145 5.063334 15 6 0 2.419444 8.005245 4.927431 16 6 0 1.063673 7.508712 4.595439 17 6 0 0.117000 8.359189 4.155125 18 6 0 0.345110 9.790580 4.256565 19 6 0 1.632637 10.179535 4.202623 20 6 0 2.658379 9.344302 4.365215 21 6 0 3.075614 7.577939 6.296634 22 6 0 2.296490 6.917833 7.364907 23 6 0 1.009648 5.522422 8.872519 24 6 0 1.323969 6.765011 9.351271 25 6 0 0.953308 7.318419 10.667573 26 6 0 0.295330 6.536317 11.626410 27 6 0 -0.053755 7.070347 12.856419 28 6 0 0.257477 8.404920 13.144054 29 6 0 0.917782 9.195937 12.197728 30 6 0 1.261203 8.651179 10.969451 31 6 0 -0.102031 8.963699 14.419295 32 1 0 4.187633 5.673184 0.398173 33 1 0 6.010799 8.819192 2.437448 34 1 0 0.834846 6.457872 4.722910 35 1 0 -0.486515 10.426361 4.555237 36 1 0 3.702661 8.372143 6.689526 37 1 0 0.445941 4.733559 9.348532 38 1 0 0.055651 5.499383 11.418050 39 1 0 -0.562470 6.461629 13.595251 40 1 0 1.156519 10.228338 12.427295 41 1 0 1.772057 9.254377 10.228592 42 1 0 5.325957 8.149143 4.820196 43 1 0 5.585143 6.392334 4.943794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138651 0.000000 3 F 5.944100 5.281437 0.000000 4 O 2.826270 4.926200 4.195809 0.000000 5 H 3.701061 5.051876 4.280285 0.977940 0.000000 6 N 7.612969 7.009475 3.892742 4.855246 4.168023 7 N 5.593321 5.935525 3.868833 2.772937 1.977189 8 N 5.646155 6.166986 2.860227 2.972023 2.558073 9 N 2.567002 5.626951 5.366699 4.194018 5.144403 10 N 9.353240 11.721206 12.331106 11.738832 12.701498 11 C 6.848706 6.462645 4.317245 4.051968 3.211001 12 C 6.916532 6.804048 2.896351 4.281162 3.816788 13 C 4.688253 6.136433 2.741147 2.421633 2.518695 14 C 3.349071 4.910730 2.960894 1.379203 1.911669 15 C 3.677679 3.695079 2.419856 2.480545 2.911953 16 C 3.537640 2.338464 3.597758 2.802890 3.115981 17 C 4.644190 1.341826 3.985740 4.126907 4.327841 18 C 5.576695 2.406866 3.566704 5.044925 5.287152 19 C 5.777394 3.573137 2.345607 4.841417 5.065524 20 C 5.095864 4.064027 1.349320 3.786285 4.021714 21 C 2.868058 4.865448 3.264229 2.399379 3.203675 22 C 1.743720 5.002530 4.685896 2.898316 3.849610 23 C 1.714040 5.962003 7.068931 4.493979 5.398878 24 C 2.543267 6.132585 6.680199 4.928494 5.885571 25 C 3.989083 7.155552 7.741858 6.384751 7.345211 26 C 4.700831 8.029727 9.075954 7.346968 8.293385 27 C 6.077139 9.115017 10.126948 8.682069 9.635383 28 C 6.764216 9.413830 10.020850 9.154234 10.116620 29 C 6.302440 8.691912 8.839117 8.413414 9.367143 30 C 4.986023 7.546702 7.619137 7.027839 7.980485 31 C 8.197766 10.675554 11.285221 10.585198 11.547812 32 H 7.361123 6.708191 5.274241 4.631743 3.697871 33 H 7.418458 7.315518 2.690454 4.966954 4.657376 34 H 2.936982 2.588792 4.475376 2.435086 2.754805 35 H 6.192222 2.679605 4.498736 6.012920 6.305213 36 H 3.745115 5.611341 3.076758 3.328992 4.064993 37 H 2.444159 6.549140 8.099191 5.260824 6.108000 38 H 4.422179 8.037668 9.404289 7.198175 8.111829 39 H 6.774823 9.876000 11.140216 9.474662 10.415071 40 H 7.130259 9.174122 8.990448 9.035191 9.972195 41 H 4.923406 7.132581 6.698677 6.582806 7.508776 42 H 5.270576 6.515622 2.260374 3.356440 3.554399 43 H 4.715322 6.956707 3.797952 2.586324 2.717153 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182137 6.613871 6.142422 0.000000 10 N 15.679910 14.229047 13.668379 7.617142 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412420 12 C 1.322247 2.198672 1.340954 7.190832 14.595409 13 C 3.609401 2.432180 1.454942 4.901384 12.349322 14 C 4.488274 2.864728 2.437908 3.775631 11.377412 15 C 4.915803 3.692321 3.264249 3.600441 10.978676 16 C 5.555784 4.181392 4.192862 4.008369 11.112487 17 C 6.123271 5.109975 5.112272 4.808150 11.351685 18 C 6.363367 5.765158 5.467652 5.079925 11.220255 19 C 5.578230 5.239288 4.671288 5.041877 11.450028 20 C 4.687249 4.162614 3.462751 4.531707 11.493318 21 C 5.775285 4.322315 3.753789 2.410082 9.955249 22 C 7.085175 5.388927 5.041847 1.300433 8.874877 23 C 9.194620 7.251486 7.177756 2.308167 7.766599 24 C 9.301619 7.561650 7.250221 1.377877 6.863512 25 C 10.628343 8.974001 8.577699 2.459859 5.388411 26 C 11.808491 10.036476 9.746265 3.743126 4.831443 27 C 13.042383 11.338062 10.981322 4.881184 3.508998 28 C 13.212683 11.681926 11.180696 5.072625 2.595989 29 C 12.179941 10.794233 10.188452 4.225062 3.509228 30 C 10.852203 9.419751 8.846960 2.838713 4.832688 31 C 14.573808 13.090453 12.553258 6.477036 1.158032 32 H 2.151788 2.100872 3.128989 8.564550 16.168045 33 H 2.153095 3.226284 2.128819 7.334001 14.511110 34 H 5.897471 4.200868 4.476129 4.095687 11.190701 35 H 7.401834 6.849009 6.548157 5.492653 10.938420 36 H 6.015827 4.868342 4.027371 2.570682 9.722534 37 H 10.054383 8.028760 8.069381 3.351702 7.732281 38 H 11.851417 9.951304 9.797096 4.099517 5.634624 39 H 13.955150 12.179263 11.887926 5.847132 3.488652 40 H 12.498344 11.269993 10.563620 4.858474 3.489135 41 H 10.072565 8.790457 8.116032 2.463578 5.650710 42 H 3.932006 3.305300 2.070184 4.945784 12.132682 43 H 4.146395 2.796528 2.086435 5.127420 12.455973 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058652 3.622931 1.516485 0.000000 15 C 4.630118 4.123098 2.682686 1.560916 0.000000 16 C 5.026388 5.057844 3.890889 2.586395 1.481512 17 C 5.718704 5.738912 4.980609 3.820034 2.454176 18 C 6.263342 5.854217 5.294641 4.365500 2.817862 19 C 5.706715 4.907815 4.480992 3.867424 2.423210 20 C 4.783574 3.852557 3.153214 2.665953 1.471819 21 C 5.471942 4.789796 2.596759 1.469773 1.577297 22 C 6.610770 6.175801 3.881191 2.616044 2.671866 23 C 8.507161 8.406341 6.082108 4.783923 4.869872 24 C 8.797498 8.378410 6.036768 4.829448 4.723199 25 C 10.196532 9.648348 7.316238 6.184793 5.964102 26 C 11.282959 10.874076 8.501340 7.331761 7.179549 27 C 12.574822 12.065593 9.705696 8.583001 8.358206 28 C 12.881599 12.164919 9.877424 8.846295 8.505688 29 C 11.952915 11.092580 8.887610 7.932410 7.518641 30 C 10.587761 9.787909 7.557937 6.561060 6.185851 31 C 14.280580 13.503614 11.239751 10.244319 9.867722 32 H 1.080353 3.137429 4.463951 4.873967 5.392512 33 H 3.152731 1.080371 2.872464 4.071839 4.445263 34 H 5.138957 5.500011 4.171094 2.766599 2.224217 35 H 7.325792 6.901737 6.326231 5.358699 3.800648 36 H 5.939824 4.879371 2.758619 2.181506 2.210485 37 H 9.279981 9.329163 7.023197 5.722593 5.843353 38 H 11.212631 10.992151 8.604793 7.386592 7.348129 39 H 13.428726 13.007968 10.624480 9.478435 9.295465 40 H 12.381683 11.370559 9.270276 8.414681 7.923703 41 H 9.910413 8.972860 6.839947 5.934778 5.484683 42 H 4.145070 2.665483 1.087028 2.177606 2.912049 43 H 3.901834 3.166313 1.093320 2.117272 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734945 4.063658 3.638045 2.650378 22 C 3.088516 4.138887 4.660724 4.591235 3.875160 23 C 4.716109 5.576547 6.321853 6.624557 6.135216 24 C 4.820662 5.567595 6.005686 6.185695 5.770108 25 C 6.076118 6.647901 6.898007 7.102327 6.836021 26 C 7.139360 7.692513 8.056508 8.376995 8.135953 27 C 8.347731 8.797886 9.028635 9.348752 9.199298 28 C 8.633189 8.990143 8.995287 9.218976 9.149578 29 C 7.788634 8.125569 7.983960 8.087039 8.024958 30 C 6.478602 6.915887 6.870247 6.947215 6.785901 31 C 9.999200 10.284288 10.206113 10.433969 10.433084 32 H 5.544847 6.156246 6.826795 6.427211 5.617219 33 H 5.554128 6.156207 6.029330 4.912706 3.902659 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477783 4.390937 4.382284 3.706259 2.727277 37 H 5.538498 6.342308 7.177169 7.585992 7.140538 38 H 7.183421 7.805917 8.353743 8.743746 8.443937 39 H 9.205289 9.652896 9.955735 10.337446 10.192018 40 H 8.291137 8.544186 8.222581 8.238586 8.248287 41 H 5.939829 6.358268 6.163505 6.098169 5.930670 42 H 4.315986 5.255443 5.274546 4.259637 2.958274 43 H 4.670261 5.864393 6.283177 5.523996 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587786 2.539882 1.475229 0.000000 26 C 6.100940 4.723410 3.020289 2.507320 1.401423 27 C 7.285698 5.975251 4.404357 3.778547 2.422141 28 C 7.450702 6.306151 5.207741 4.267541 2.792422 29 C 6.488226 5.517858 4.955822 3.765197 2.422336 30 C 5.126319 4.131470 3.774854 2.485975 1.400777 31 C 8.831499 7.726763 6.621551 5.705486 4.230379 32 H 6.297342 7.325364 9.051898 9.463119 10.891659 33 H 5.004931 6.456865 8.791493 8.601569 9.775760 34 H 2.958412 3.054196 4.257333 4.664258 6.007794 35 H 4.882083 5.286694 6.702690 6.299625 7.006643 36 H 1.085501 2.132715 4.487615 3.914835 4.949155 37 H 4.931507 3.482866 1.080120 2.213083 2.945979 38 H 6.298371 4.843690 2.718523 2.735328 2.162845 39 H 8.231137 6.870150 5.065359 4.654252 3.406314 40 H 6.949284 6.155221 5.899461 4.635148 3.406691 41 H 4.468781 3.732983 4.043228 2.677204 2.147321 42 H 2.751397 4.143591 6.476999 6.201804 7.348604 43 H 3.087648 4.117423 6.093175 6.141852 7.421130 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915046 13.234400 13.614918 12.740927 11.365930 33 H 11.059617 12.181636 12.161568 11.015618 9.766369 34 H 6.924994 8.204798 8.662564 7.960954 6.634127 35 H 8.108342 8.964359 8.854802 7.867253 6.880983 36 H 6.273196 7.337296 7.316509 6.226916 4.935214 37 H 2.908839 4.244472 5.283975 5.315390 4.317380 38 H 1.084478 2.132793 3.385553 3.875007 3.404176 39 H 2.148892 1.084067 2.156912 3.408909 3.874885 40 H 3.874800 3.409079 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615856 9.730673 9.748925 8.657700 7.388343 43 H 8.524095 9.739944 9.983926 9.069951 7.752895 31 32 33 34 35 31 C 0.000000 32 H 15.027327 0.000000 33 H 13.451848 4.168926 0.000000 34 H 10.058667 5.528134 6.131041 0.000000 35 H 9.979321 7.856305 7.020193 4.186049 0.000000 36 H 8.635678 6.862995 4.858757 3.969430 5.130712 37 H 6.626235 9.746389 9.768476 4.951857 7.500209 38 H 4.586264 11.770352 11.275466 6.808138 8.465652 39 H 2.674212 14.048060 13.162923 8.981700 9.871511 40 H 2.674196 13.215024 11.195837 8.583556 8.044133 41 H 4.599857 10.737649 8.880217 6.245906 6.217849 42 H 11.057543 5.194270 2.568163 4.799994 6.248261 43 H 11.346408 4.809666 3.514626 4.755881 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626641 2.240919 0.000000 39 H 8.338492 4.694437 2.459308 0.000000 40 H 6.546013 6.338477 4.959183 4.301993 0.000000 41 H 4.126810 4.792795 4.296608 4.958211 2.482293 42 H 2.485803 7.482420 8.850370 10.701536 8.920495 43 H 3.242061 6.968834 8.560878 10.613466 9.504231 41 42 43 41 H 0.000000 42 H 6.565250 0.000000 43 H 7.117584 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277849 0.0637786 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4069947712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000054 0.000043 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 507. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000000229 -0.000000951 2 9 0.000000371 0.000001500 0.000000030 3 9 0.000000293 0.000001286 0.000000946 4 8 0.000000115 0.000001114 -0.000000724 5 1 0.000000141 0.000001321 -0.000001021 6 7 0.000000614 0.000002654 0.000000012 7 7 0.000000196 0.000002010 -0.000000326 8 7 0.000000149 0.000001433 -0.000000203 9 7 0.000000002 -0.000000908 -0.000000174 10 7 -0.000000435 -0.000003721 0.000000489 11 6 0.000000215 0.000002339 -0.000000004 12 6 0.000000243 0.000001879 0.000000551 13 6 0.000000097 0.000000990 -0.000000159 14 6 -0.000000051 0.000000229 -0.000000172 15 6 0.000000311 0.000001041 0.000000398 16 6 -0.000000073 0.000001002 -0.000000247 17 6 0.000000197 0.000001175 0.000000006 18 6 0.000000286 0.000001194 0.000000748 19 6 0.000000245 0.000001222 0.000001155 20 6 0.000000222 0.000001260 0.000000551 21 6 0.000000106 0.000000330 0.000000129 22 6 -0.000000125 -0.000000101 -0.000000323 23 6 -0.000000203 -0.000000600 -0.000000978 24 6 -0.000000312 -0.000001200 -0.000000507 25 6 -0.000000269 -0.000001588 -0.000000099 26 6 -0.000000318 -0.000001867 -0.000000550 27 6 -0.000000272 -0.000002131 -0.000000279 28 6 -0.000000344 -0.000002760 0.000000164 29 6 -0.000000505 -0.000002496 0.000000899 30 6 -0.000000290 -0.000001758 0.000000367 31 6 -0.000000593 -0.000003267 0.000000485 32 1 0.000000419 0.000002793 -0.000000835 33 1 0.000000320 0.000002001 0.000000805 34 1 0.000000134 0.000000887 -0.000000625 35 1 0.000000244 0.000001167 0.000001152 36 1 0.000000060 0.000000040 0.000000549 37 1 -0.000000200 -0.000001061 -0.000001380 38 1 -0.000000403 -0.000002018 -0.000001120 39 1 -0.000000497 -0.000002843 -0.000000719 40 1 -0.000000272 -0.000002436 0.000001102 41 1 -0.000000128 -0.000001466 0.000000672 42 1 0.000000072 0.000000818 0.000000510 43 1 0.000000207 0.000000766 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000096 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 131 145 153 157 169 178 179 181 185 187 188 190 192 197 198 200 201 203 DE= -1.41D-11 DEPred=-1.07D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00006 0.00058 0.00193 0.00215 Eigenvalues --- 0.00427 0.00790 0.01124 0.01352 0.01414 Eigenvalues --- 0.01636 0.01698 0.01779 0.01828 0.01898 Eigenvalues --- 0.02019 0.02055 0.02099 0.02141 0.02159 Eigenvalues --- 0.02188 0.02194 0.02203 0.02232 0.02288 Eigenvalues --- 0.02355 0.02493 0.02517 0.02643 0.02660 Eigenvalues --- 0.03048 0.03288 0.03463 0.05052 0.05285 Eigenvalues --- 0.05509 0.05885 0.06318 0.06586 0.07192 Eigenvalues --- 0.07246 0.08297 0.08881 0.09610 0.11825 Eigenvalues --- 0.12870 0.13506 0.14057 0.14454 0.15229 Eigenvalues --- 0.15281 0.15567 0.15815 0.15996 0.16033 Eigenvalues --- 0.16238 0.16721 0.17320 0.18606 0.20293 Eigenvalues --- 0.20771 0.21624 0.21946 0.22117 0.22758 Eigenvalues --- 0.23571 0.24032 0.24290 0.24700 0.25006 Eigenvalues --- 0.25219 0.25677 0.26788 0.27545 0.28641 Eigenvalues --- 0.29309 0.29488 0.29946 0.31660 0.32131 Eigenvalues --- 0.32444 0.32937 0.33942 0.34213 0.34467 Eigenvalues --- 0.34910 0.35206 0.35223 0.35382 0.35408 Eigenvalues --- 0.35487 0.35566 0.35677 0.35917 0.35987 Eigenvalues --- 0.36081 0.36776 0.37971 0.39407 0.40692 Eigenvalues --- 0.42533 0.43039 0.44335 0.45322 0.45818 Eigenvalues --- 0.46277 0.48001 0.48356 0.49419 0.49689 Eigenvalues --- 0.50686 0.50814 0.52403 0.52558 0.53594 Eigenvalues --- 0.53988 0.55318 0.55992 0.60018 0.61393 Eigenvalues --- 0.64486 0.67744 1.29426 Eigenvalue 1 is 4.33D-09 Eigenvector: D87 D88 D85 D86 D76 1 0.45240 0.44633 0.43985 0.43377 -0.15511 D78 D75 D77 D80 D79 1 -0.14925 -0.13756 -0.13169 -0.12925 -0.11169 Eigenvalue 2 is 5.76D-05 Eigenvector: D73 D58 D54 D22 D21 1 0.26470 0.23702 0.23589 -0.22653 -0.21301 D69 D20 D85 D51 D76 1 0.20676 -0.20513 0.19813 -0.18639 0.18147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 RFO step: Lambda=-9.82796176D-12. 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 6 DidBck=T Rises=F RFO-DIIS coefs: 0.28412 0.67450 0.04138 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00022034 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00001 -0.00001 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00001 0.00001 2.53569 R4 2.54985 0.00000 0.00000 0.00001 0.00001 2.54986 R5 1.84804 0.00000 0.00000 0.00002 0.00002 1.84806 R6 2.60632 -0.00000 -0.00000 -0.00001 -0.00002 2.60630 R7 2.56106 0.00000 0.00000 -0.00002 -0.00002 2.56104 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00001 0.00001 2.49603 R11 2.53404 -0.00000 -0.00000 0.00001 0.00001 2.53404 R12 2.74944 -0.00000 -0.00000 0.00001 0.00001 2.74945 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06607 R21 2.94970 -0.00000 0.00000 0.00003 0.00003 2.94974 R22 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77746 R23 2.79965 0.00000 0.00000 0.00000 0.00001 2.79966 R24 2.78133 0.00000 0.00000 0.00001 0.00001 2.78134 R25 2.98066 0.00000 -0.00000 -0.00003 -0.00003 2.98063 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00002 -0.00001 2.74576 R29 2.54372 -0.00000 -0.00000 -0.00002 -0.00002 2.54370 R30 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R31 2.51852 -0.00000 -0.00000 0.00001 0.00001 2.51852 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79270 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00001 0.00001 2.78779 R37 2.64831 -0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 0.00000 -0.00000 -0.00001 -0.00001 2.61845 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00001 0.00001 2.64609 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00002 0.00002 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 2.04890 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00001 0.00001 1.79479 A4 1.79499 -0.00000 -0.00000 0.00001 0.00001 1.79500 A5 1.91218 0.00000 0.00000 -0.00001 -0.00001 1.91217 A6 2.09745 -0.00000 -0.00000 0.00001 0.00001 2.09746 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00001 0.00001 1.94956 A9 1.99859 0.00000 0.00000 -0.00001 -0.00001 1.99859 A10 2.15961 -0.00000 -0.00000 0.00001 0.00001 2.15962 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14201 0.00000 0.00000 -0.00001 -0.00000 2.14200 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88818 A17 1.90415 0.00000 0.00000 -0.00001 -0.00001 1.90414 A18 1.96314 -0.00000 -0.00000 -0.00001 -0.00001 1.96314 A19 1.87327 0.00000 0.00000 0.00002 0.00002 1.87329 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 0.00000 0.00001 0.00001 2.00580 A23 2.00202 0.00000 0.00000 0.00001 0.00001 2.00203 A24 2.11736 -0.00000 -0.00000 -0.00001 -0.00002 2.11734 A25 2.10852 -0.00000 0.00000 0.00000 0.00000 2.10853 A26 2.03196 -0.00000 -0.00000 -0.00002 -0.00002 2.03194 A27 2.14730 0.00000 0.00000 0.00001 0.00001 2.14731 A28 1.94753 -0.00000 -0.00000 0.00000 0.00000 1.94753 A29 2.07651 0.00000 0.00000 -0.00002 -0.00002 2.07649 A30 2.10660 0.00000 0.00000 0.00003 0.00003 2.10663 A31 2.10010 -0.00000 0.00000 0.00001 0.00001 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A35 2.07426 -0.00000 0.00000 -0.00001 -0.00001 2.07425 A36 2.08172 0.00000 -0.00000 0.00002 0.00002 2.08174 A37 2.01753 0.00000 -0.00000 -0.00002 -0.00002 2.01751 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 0.00001 0.00001 2.18091 A40 2.15339 -0.00000 0.00000 0.00005 0.00005 2.15344 A41 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0.00000 -0.00005 -0.00005 2.91923 D38 1.61520 0.00000 0.00000 -0.00002 -0.00002 1.61518 D39 -0.03992 -0.00000 -0.00000 0.00002 0.00002 -0.03990 D40 -2.56012 0.00000 0.00000 0.00004 0.00004 -2.56008 D41 2.45097 -0.00000 -0.00000 0.00001 0.00001 2.45097 D42 -0.06924 0.00000 0.00000 0.00003 0.00003 -0.06921 D43 0.07405 0.00000 0.00000 0.00001 0.00001 0.07406 D44 2.66946 0.00000 -0.00000 -0.00002 -0.00002 2.66944 D45 -2.39736 0.00000 0.00000 -0.00002 -0.00002 -2.39738 D46 0.19806 -0.00000 -0.00000 -0.00005 -0.00005 0.19800 D47 -2.87008 -0.00000 0.00000 0.00004 0.00004 -2.87005 D48 0.28659 -0.00000 0.00000 0.00003 0.00003 0.28662 D49 -0.28107 -0.00000 -0.00000 0.00002 0.00002 -0.28104 D50 2.87561 -0.00000 -0.00000 0.00002 0.00001 2.87563 D51 2.29941 0.00000 0.00000 0.00005 0.00005 2.29947 D52 -0.82709 0.00000 0.00000 0.00004 0.00004 -0.82705 D53 0.06215 -0.00000 -0.00000 0.00007 0.00006 0.06221 D54 3.06654 -0.00000 -0.00000 -0.00007 -0.00007 3.06646 D55 -2.48426 0.00000 0.00000 0.00009 0.00009 -2.48417 D56 0.52013 0.00000 0.00000 -0.00005 -0.00005 0.52009 D57 1.22943 -0.00000 -0.00000 0.00008 0.00008 1.22950 D58 -2.04937 -0.00000 -0.00000 -0.00006 -0.00006 -2.04943 D59 -0.20650 0.00000 -0.00000 -0.00002 -0.00002 -0.20652 D60 -2.55850 -0.00000 -0.00000 -0.00001 -0.00002 -2.55852 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00000 0.00000 -0.03006 D63 3.13396 0.00000 0.00000 -0.00002 -0.00002 3.13394 D64 -0.21001 0.00000 -0.00000 0.00003 0.00003 -0.20997 D65 -0.02282 0.00000 0.00000 -0.00001 -0.00001 -0.02283 D66 2.91639 0.00000 0.00000 0.00004 0.00004 2.91644 D67 -2.83375 -0.00000 0.00000 -0.00004 -0.00004 -2.83380 D68 0.50800 0.00000 0.00000 -0.00001 -0.00001 0.50799 D69 0.50609 0.00000 0.00000 -0.00010 -0.00009 0.50599 D70 -2.43534 0.00000 0.00000 -0.00006 -0.00006 -2.43540 D71 -0.27035 -0.00000 -0.00000 0.00008 0.00008 -0.27027 D72 2.65605 -0.00000 -0.00000 0.00005 0.00004 2.65609 D73 2.74673 -0.00000 0.00000 -0.00015 -0.00015 2.74658 D74 -0.25209 -0.00000 -0.00000 -0.00001 -0.00001 -0.25210 D75 -0.11263 0.00000 0.00000 0.00002 0.00002 -0.11261 D76 3.01572 -0.00000 -0.00000 0.00003 0.00003 3.01575 D77 1.20692 -0.00000 0.00000 0.00004 0.00005 1.20697 D78 -1.94791 -0.00000 -0.00000 0.00006 0.00005 -1.94785 D79 -2.72995 0.00000 0.00000 0.00005 0.00005 -2.72990 D80 0.39841 -0.00000 -0.00000 0.00006 0.00006 0.39847 D81 0.00813 0.00000 -0.00000 0.00001 0.00001 0.00814 D82 -3.13938 0.00000 0.00001 -0.00004 -0.00004 -3.13942 D83 -3.13255 -0.00000 -0.00001 -0.00003 -0.00004 -3.13259 D84 0.00312 0.00000 -0.00001 -0.00008 -0.00009 0.00303 D85 -3.06072 -0.00000 -0.00008 -0.00032 -0.00040 -3.06112 D86 0.08220 -0.00000 -0.00008 -0.00028 -0.00036 0.08184 D87 0.08705 -0.00000 -0.00009 -0.00027 -0.00035 0.08669 D88 -3.05322 -0.00000 -0.00009 -0.00022 -0.00030 -3.05353 D89 -3.13547 -0.00000 -0.00001 0.00004 0.00004 -3.13544 D90 0.01171 -0.00000 -0.00001 0.00002 0.00001 0.01172 D91 0.00480 -0.00000 -0.00000 -0.00001 -0.00001 0.00479 D92 -3.13120 -0.00000 -0.00001 -0.00003 -0.00004 -3.13124 D93 3.13657 0.00000 0.00000 -0.00006 -0.00006 3.13651 D94 -0.00392 0.00000 0.00000 -0.00003 -0.00003 -0.00395 D95 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00374 D96 3.13896 -0.00000 0.00000 0.00001 0.00002 3.13898 D97 -0.00245 -0.00000 0.00000 0.00003 0.00003 -0.00242 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13364 -0.00000 0.00001 0.00005 0.00006 3.13369 D100 -0.00528 -0.00000 0.00000 0.00003 0.00003 -0.00525 D101 -0.00102 0.00000 0.00000 -0.00002 -0.00002 -0.00105 D102 -3.14106 0.00000 -0.00000 -0.00004 -0.00004 -3.14110 D103 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D104 -0.00213 0.00000 0.00000 -0.00002 -0.00002 -0.00215 D105 0.00208 0.00000 -0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D107 -3.14108 0.00000 -0.00000 0.00002 0.00002 -3.14105 D108 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D109 0.00033 -0.00000 -0.00000 0.00002 0.00002 0.00035 D110 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14080 D111 -3.14010 -0.00000 -0.00000 0.00002 0.00002 -3.14008 D112 0.00038 0.00000 -0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001243 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-6.082581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647725 5.300732 7.297175 2 9 0 -1.111875 7.919846 3.843097 3 9 0 3.888097 9.620422 3.883381 4 8 0 3.115831 5.624552 4.903911 5 1 0 3.257827 5.387618 3.965783 6 7 0 5.255782 7.457665 0.950051 7 7 0 4.349622 6.053514 2.457966 8 7 0 4.951280 7.088951 3.081993 9 7 0 2.054374 7.542736 8.479344 10 7 0 -0.391798 9.413880 15.446153 11 6 0 4.555477 6.320574 1.180888 12 6 0 5.483043 7.915321 2.169574 13 6 0 4.939709 7.174134 4.534397 14 6 0 3.540091 6.927151 5.063345 15 6 0 2.419483 8.005247 4.927488 16 6 0 1.063716 7.508669 4.595537 17 6 0 0.117004 8.359101 4.155214 18 6 0 0.345055 9.790501 4.256549 19 6 0 1.632567 10.179475 4.202637 20 6 0 2.658364 9.344309 4.365251 21 6 0 3.075692 7.577931 6.296652 22 6 0 2.296604 6.917801 7.364937 23 6 0 1.009833 5.522360 8.872583 24 6 0 1.324112 6.764967 9.351319 25 6 0 0.953403 7.318394 10.667608 26 6 0 0.295048 6.536417 11.626291 27 6 0 -0.054115 7.070467 12.856264 28 6 0 0.257390 8.404955 13.144017 29 6 0 0.918068 9.195849 12.197845 30 6 0 1.261585 8.651060 10.969608 31 6 0 -0.102245 8.963779 14.419214 32 1 0 4.187447 5.673215 0.398174 33 1 0 6.010622 8.819296 2.437334 34 1 0 0.834921 6.457825 4.723037 35 1 0 -0.486594 10.426272 4.555157 36 1 0 3.702743 8.372130 6.689552 37 1 0 0.446200 4.733458 9.348614 38 1 0 0.055103 5.499563 11.417830 39 1 0 -0.563119 6.461847 13.594978 40 1 0 1.157008 10.228184 12.427507 41 1 0 1.772714 9.254168 10.228869 42 1 0 5.325956 8.149226 4.820125 43 1 0 5.585251 6.392437 4.943753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138658 0.000000 3 F 5.944155 5.281411 0.000000 4 O 2.826288 4.926174 4.195814 0.000000 5 H 3.701101 5.051883 4.280264 0.977949 0.000000 6 N 7.612911 7.009307 3.892622 4.855173 4.167920 7 N 5.593288 5.935463 3.868804 2.772886 1.977105 8 N 5.646145 6.166969 2.860232 2.971989 2.558007 9 N 2.566996 5.626911 5.366768 4.194024 5.144420 10 N 9.353260 11.720988 12.331174 11.738881 12.701552 11 C 6.848654 6.462499 4.317159 4.051904 3.210910 12 C 6.916505 6.803943 2.896266 4.281112 3.816705 13 C 4.688256 6.136420 2.741174 2.421627 2.518668 14 C 3.349072 4.910726 2.960935 1.379195 1.911668 15 C 3.677694 3.695089 2.419871 2.480557 2.911989 16 C 3.537641 2.338466 3.597749 2.802885 3.116018 17 C 4.644206 1.341829 3.985720 4.126895 4.327858 18 C 5.576772 2.406852 3.566697 5.044939 5.287170 19 C 5.777416 3.573115 2.345609 4.841403 5.065517 20 C 5.095889 4.064043 1.349326 3.786294 4.021732 21 C 2.868061 4.865445 3.264299 2.399380 3.203684 22 C 1.743716 5.002517 4.685963 2.898323 3.849631 23 C 1.714041 5.961989 7.068992 4.493999 5.398918 24 C 2.543269 6.132559 6.680269 4.928513 5.885604 25 C 3.989093 7.155492 7.741931 6.384778 7.345251 26 C 4.700840 8.029409 9.075999 7.347020 8.293442 27 C 6.077145 9.114685 10.126991 8.682116 9.635434 28 C 6.764229 9.413678 10.020917 9.154270 10.116665 29 C 6.302452 8.691989 8.839211 8.413430 9.367173 30 C 4.986037 7.546863 7.619242 7.027848 7.980513 31 C 8.197789 10.675364 11.285291 10.585246 11.547866 32 H 7.361056 6.708029 5.274155 4.631673 3.697782 33 H 7.418437 7.315404 2.690347 4.966911 4.657300 34 H 2.936955 2.588786 4.475368 2.435078 2.754859 35 H 6.192345 2.679585 4.498733 6.012953 6.305242 36 H 3.745102 5.611364 3.076880 3.328988 4.064994 37 H 2.444149 6.549151 8.099250 5.260833 6.108031 38 H 4.422192 8.037175 9.404321 7.198251 8.111903 39 H 6.774831 9.875529 11.140244 9.474723 10.415133 40 H 7.130280 9.174331 8.990568 9.035203 9.972225 41 H 4.923424 7.132976 6.698821 6.582799 7.508795 42 H 5.270586 6.515586 2.260386 3.356434 3.554368 43 H 4.715349 6.956717 3.797974 2.586362 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250905 0.000000 8 N 2.184914 1.350382 0.000000 9 N 8.182084 6.613844 6.142424 0.000000 10 N 15.679889 14.229059 13.668439 7.617176 0.000000 11 C 1.355245 1.320842 2.088364 7.811316 15.412393 12 C 1.322245 2.198668 1.340959 7.190813 14.595444 13 C 3.609408 2.432192 1.454945 4.901391 12.349407 14 C 4.488232 2.864713 2.437907 3.775625 11.377446 15 C 4.915734 3.692321 3.264268 3.600403 10.978609 16 C 5.555681 4.181371 4.192867 4.008307 11.112345 17 C 6.123128 5.109935 5.112270 4.808113 11.351508 18 C 6.363199 5.765113 5.467656 5.079982 11.220161 19 C 5.578105 5.239258 4.671300 5.041878 11.449927 20 C 4.687174 4.162622 3.462781 4.531692 11.493246 21 C 5.775240 4.322297 3.753793 2.410077 9.955278 22 C 7.085122 5.388900 5.041846 1.300431 8.874906 23 C 9.194564 7.251457 7.177753 2.308164 7.766615 24 C 9.301568 7.561626 7.250225 1.377878 6.863533 25 C 10.628301 8.973987 8.577716 2.459871 5.388424 26 C 11.808458 10.036481 9.746323 3.743152 4.831448 27 C 13.042348 11.338064 10.981379 4.881208 3.509008 28 C 13.212649 11.681923 11.180733 5.072647 2.595998 29 C 12.179898 10.794215 10.188453 4.225071 3.509243 30 C 10.852158 9.419728 8.846949 2.838717 4.832703 31 C 14.573784 13.090463 12.553313 6.477069 1.158031 32 H 2.151783 2.100873 3.128998 8.564485 16.167984 33 H 2.153098 3.226282 2.128822 7.333988 14.511164 34 H 5.897382 4.200849 4.476131 4.095600 11.190546 35 H 7.401641 6.848956 6.548159 5.492772 10.938360 36 H 6.015817 4.868342 4.027391 2.570674 9.722580 37 H 10.054315 8.028717 8.069364 3.351701 7.732306 38 H 11.851398 9.951328 9.797187 4.099554 5.634623 39 H 13.955122 12.179277 11.888007 5.847162 3.488653 40 H 12.498308 11.269978 10.563612 4.858486 3.489143 41 H 10.072519 8.790425 8.115989 2.463569 5.650723 42 H 3.932004 3.305304 2.070186 4.945802 12.132787 43 H 4.146435 2.796567 2.086433 5.127443 12.456108 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481698 2.537116 0.000000 14 C 4.058623 3.622908 1.516483 0.000000 15 C 4.630076 4.123055 2.682688 1.560933 0.000000 16 C 5.026310 5.057778 3.890884 2.586396 1.481515 17 C 5.718588 5.738823 4.980603 3.820040 2.454185 18 C 6.263205 5.854118 5.294660 4.365541 2.817897 19 C 5.706618 4.907740 4.480997 3.867439 2.423203 20 C 4.783532 3.852508 3.153221 2.665977 1.471822 21 C 5.471906 4.789775 2.596759 1.469771 1.577283 22 C 6.610722 6.175779 3.881195 2.616042 2.671853 23 C 8.507109 8.406320 6.082117 4.783924 4.869868 24 C 8.797451 8.378394 6.036779 4.829450 4.723178 25 C 10.196491 9.648344 7.316265 6.184803 5.964071 26 C 11.282920 10.874106 8.501443 7.331796 7.179461 27 C 12.574780 12.065623 9.705798 8.583032 8.358110 28 C 12.881562 12.164933 9.877479 8.846315 8.505631 29 C 11.952878 11.092564 8.887597 7.932408 7.518635 30 C 10.587725 9.787882 7.557900 6.561051 6.185873 31 C 14.280552 13.503644 11.239828 10.244352 9.867662 32 H 1.080352 3.137430 4.463966 4.873935 5.392471 33 H 3.152731 1.080372 2.872469 4.071814 4.445202 34 H 5.138890 5.499955 4.171087 2.766589 2.224219 35 H 7.325635 6.901627 6.326262 5.358758 3.800693 36 H 5.939817 4.879380 2.758619 2.181507 2.210482 37 H 9.279916 9.329131 7.023192 5.722585 5.843356 38 H 11.212600 10.992210 8.604954 7.386652 7.348013 39 H 13.428686 13.008018 10.624623 9.478481 9.295342 40 H 12.381657 11.370537 9.270234 8.414677 7.923735 41 H 9.910383 8.972808 6.839840 5.934751 5.484775 42 H 4.145076 2.665485 1.087029 2.177599 2.912017 43 H 3.901891 3.166338 1.093319 2.117286 3.552958 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416225 1.452991 0.000000 19 C 2.758835 2.369165 1.346066 0.000000 20 C 2.442440 2.733727 2.358454 1.332744 0.000000 21 C 2.635648 3.734945 4.063726 3.638068 2.650389 22 C 3.088481 4.138879 4.660797 4.591253 3.875168 23 C 4.716084 5.576541 6.321924 6.624568 6.135225 24 C 4.820618 5.567573 6.005754 6.185704 5.770104 25 C 6.076053 6.647850 6.898049 7.102316 6.836002 26 C 7.139162 7.692260 8.056343 8.376841 8.135860 27 C 8.347525 8.797621 9.028456 9.348587 9.199196 28 C 8.633076 8.990016 8.995249 9.218910 9.149524 29 C 7.788638 8.125624 7.984118 8.087112 8.024973 30 C 6.478657 6.916015 6.870481 6.947343 6.785950 31 C 9.999072 10.284133 10.206042 10.433883 10.433021 32 H 5.544767 6.156121 6.826645 6.427109 5.617181 33 H 5.554049 6.156104 6.029215 4.912611 3.902580 34 H 1.082994 2.110136 3.400634 3.841579 3.432892 35 H 3.304163 2.190315 1.088582 2.162411 3.331286 36 H 3.477777 4.390963 4.382391 3.706329 2.727313 37 H 5.538490 6.342323 7.177259 7.586017 7.140555 38 H 7.183139 7.805535 8.353452 8.743510 8.443809 39 H 9.205019 9.652527 9.955449 10.337208 10.191879 40 H 8.291213 8.544349 8.222857 8.238750 8.248349 41 H 5.940023 6.358601 6.163965 6.098467 5.930810 42 H 4.315952 5.255409 5.274540 4.259615 2.958239 43 H 4.670279 5.864408 6.283211 5.524004 4.197008 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889546 2.424052 0.000000 24 C 3.613853 2.216937 1.368222 0.000000 25 C 4.865874 3.587798 2.539889 1.475236 0.000000 26 C 6.100966 4.723433 3.020288 2.507331 1.401426 27 C 7.285721 5.975270 4.404354 3.778555 2.422143 28 C 7.450718 6.306170 5.207751 4.267554 2.792427 29 C 6.488226 5.517868 4.955836 3.765205 2.422336 30 C 5.126315 4.131477 3.774871 2.485983 1.400778 31 C 8.831527 7.726792 6.621570 5.705508 4.230394 32 H 6.297299 7.325303 9.051828 9.463055 10.891598 33 H 5.004911 6.456848 8.791479 8.601559 9.775764 34 H 2.958370 3.054133 4.257278 4.664187 6.007707 35 H 4.882185 5.286816 6.702821 6.299760 7.006750 36 H 1.085502 2.132708 4.487602 3.914825 4.949157 37 H 4.931504 3.482862 1.080118 2.213090 2.945996 38 H 6.298416 4.843724 2.718513 2.735343 2.162850 39 H 8.231170 6.870176 5.065356 4.654263 3.406319 40 H 6.949285 6.155235 5.899484 4.635162 3.406696 41 H 4.468764 3.732985 4.043252 2.677211 2.147320 42 H 2.751399 4.143603 6.477017 6.201826 7.348643 43 H 3.087655 4.117443 6.093208 6.141882 7.421180 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400248 0.000000 29 C 2.790592 2.428148 1.399018 0.000000 30 C 2.416017 2.790844 2.407702 1.386855 0.000000 31 C 3.721605 2.455556 1.437967 2.455478 3.722580 32 H 11.914969 13.234317 13.614854 12.740880 11.365889 33 H 11.059668 12.181689 12.161596 11.015601 9.766338 34 H 6.924778 8.204578 8.662434 7.960932 6.634152 35 H 8.108198 8.964198 8.854815 7.867509 6.881329 36 H 6.273246 7.337345 7.316532 6.226895 4.935173 37 H 2.908835 4.244471 5.283997 5.315422 4.317416 38 H 1.084479 2.132782 3.385549 3.875005 3.404179 39 H 2.148892 1.084067 2.156912 3.408909 3.874889 40 H 3.874798 3.409080 2.155658 1.084229 2.150285 41 H 3.394475 3.874153 3.393444 2.147252 1.083369 42 H 8.615979 9.730797 9.748997 8.657693 7.388307 43 H 8.524276 9.740123 9.984020 9.069926 7.752831 31 32 33 34 35 31 C 0.000000 32 H 15.027269 0.000000 33 H 13.451894 4.168928 0.000000 34 H 10.058525 5.528063 6.130975 0.000000 35 H 9.979290 7.856125 7.020068 4.186067 0.000000 36 H 8.635719 6.862981 4.858768 3.969401 5.130856 37 H 6.626265 9.746305 9.768452 4.951819 7.500364 38 H 4.586268 11.770269 11.275555 6.807836 8.465351 39 H 2.674216 14.047969 13.163003 8.981418 9.871215 40 H 2.674198 13.214997 11.195806 8.583600 8.044536 41 H 4.599868 10.737631 8.880146 6.246053 6.218465 42 H 11.057638 5.194274 2.568161 4.799964 6.248270 43 H 11.346530 4.809722 3.514644 4.755904 7.300009 36 37 38 39 40 36 H 0.000000 37 H 5.560181 0.000000 38 H 6.626728 2.240877 0.000000 39 H 8.338564 4.694428 2.459301 0.000000 40 H 6.545977 6.338520 4.959183 4.301990 0.000000 41 H 4.126713 4.792839 4.296612 4.958212 2.482299 42 H 2.485813 7.482427 8.850555 10.701705 8.920451 43 H 3.242042 6.968849 8.561158 10.613715 9.504149 41 42 43 41 H 0.000000 42 H 6.565130 0.000000 43 H 7.117400 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277897 0.0637787 0.0619055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4086836812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000330 -0.000226 0.000146 Rot= 1.000000 0.000005 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2036 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3173 3058. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000001512 -0.000000851 2 9 0.000001383 0.000001221 0.000000967 3 9 -0.000002419 0.000001418 0.000005657 4 8 -0.000000388 -0.000003570 -0.000005531 5 1 -0.000001448 0.000002874 0.000004805 6 7 0.000004133 0.000010660 -0.000004062 7 7 0.000001878 -0.000000427 0.000000053 8 7 -0.000004972 0.000006048 -0.000008363 9 7 0.000002034 0.000000502 0.000005093 10 7 -0.000001485 -0.000002147 0.000003186 11 6 -0.000000301 -0.000003536 0.000009333 12 6 0.000001115 0.000000742 0.000005629 13 6 0.000002448 0.000001778 -0.000002755 14 6 -0.000001078 0.000005120 -0.000001189 15 6 -0.000001175 0.000000297 0.000000481 16 6 -0.000001214 0.000003018 -0.000001125 17 6 -0.000000375 -0.000006175 -0.000005470 18 6 -0.000000894 0.000002452 0.000007489 19 6 0.000015144 0.000001472 -0.000000385 20 6 -0.000007256 0.000000890 -0.000008422 21 6 0.000002883 -0.000000061 0.000003941 22 6 -0.000000520 0.000000166 -0.000000795 23 6 0.000002563 -0.000001148 -0.000001020 24 6 -0.000005135 -0.000000200 -0.000000083 25 6 -0.000000659 -0.000001960 -0.000003188 26 6 0.000001492 -0.000005566 -0.000004193 27 6 -0.000000813 0.000003863 0.000004559 28 6 -0.000001319 -0.000001544 0.000002396 29 6 -0.000001442 -0.000001971 0.000005221 30 6 -0.000002062 -0.000003029 0.000000515 31 6 0.000003251 -0.000008266 -0.000008503 32 1 -0.000000898 0.000003071 -0.000001586 33 1 0.000000773 0.000000479 -0.000000002 34 1 0.000000432 0.000001077 -0.000000448 35 1 -0.000002233 0.000003062 0.000002270 36 1 -0.000000221 0.000000209 -0.000000385 37 1 -0.000000982 -0.000001141 -0.000000699 38 1 0.000000172 -0.000001084 -0.000001542 39 1 -0.000000744 -0.000003202 -0.000001587 40 1 -0.000000109 -0.000003732 -0.000000045 41 1 0.000000705 -0.000000782 -0.000000380 42 1 0.000000588 0.000000540 0.000000183 43 1 -0.000000888 0.000000094 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015144 RMS 0.000003494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009131 RMS 0.000001814 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 DE= 2.84D-09 DEPred=-6.08D-11 R=-4.66D+01 Trust test=-4.66D+01 RLast= 8.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00015 0.00152 0.00202 0.00405 Eigenvalues --- 0.00731 0.00854 0.01054 0.01233 0.01419 Eigenvalues --- 0.01634 0.01765 0.01820 0.01843 0.01914 Eigenvalues --- 0.01970 0.02045 0.02099 0.02133 0.02146 Eigenvalues --- 0.02169 0.02192 0.02205 0.02220 0.02256 Eigenvalues --- 0.02311 0.02413 0.02534 0.02679 0.02845 Eigenvalues --- 0.03066 0.03193 0.03683 0.04736 0.05243 Eigenvalues --- 0.05564 0.05878 0.06328 0.06528 0.07130 Eigenvalues --- 0.07157 0.07652 0.08914 0.09687 0.11807 Eigenvalues --- 0.12875 0.13469 0.14188 0.14401 0.15214 Eigenvalues --- 0.15292 0.15581 0.15799 0.15992 0.16057 Eigenvalues --- 0.16140 0.16557 0.17058 0.18616 0.19966 Eigenvalues --- 0.20538 0.21693 0.22045 0.22235 0.22717 Eigenvalues --- 0.23579 0.24041 0.24335 0.24675 0.25053 Eigenvalues --- 0.25285 0.25629 0.26685 0.27608 0.27879 Eigenvalues --- 0.29095 0.29647 0.30239 0.31514 0.32128 Eigenvalues --- 0.32335 0.33218 0.33944 0.34319 0.34677 Eigenvalues --- 0.35041 0.35115 0.35285 0.35371 0.35410 Eigenvalues --- 0.35479 0.35552 0.35754 0.35923 0.36033 Eigenvalues --- 0.36465 0.36795 0.37196 0.38304 0.41276 Eigenvalues --- 0.42505 0.42894 0.43945 0.45444 0.45808 Eigenvalues --- 0.46070 0.47395 0.48264 0.49124 0.49554 Eigenvalues --- 0.50476 0.50629 0.50871 0.52525 0.53062 Eigenvalues --- 0.53845 0.55479 0.55920 0.60371 0.61966 Eigenvalues --- 0.64269 0.67417 1.29355 Eigenvalue 1 is 2.12D-08 Eigenvector: D88 D87 D86 D85 D76 1 0.38171 0.37922 0.36880 0.36630 -0.23397 D78 D75 D77 D80 D79 1 -0.22960 -0.19921 -0.19484 -0.18507 -0.15030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 RFO step: Lambda=-2.85166140D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS 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: 0.49139 0.50861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018088 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 3.29515 0.00000 0.00000 0.00000 0.00001 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00001 2.53568 R4 2.54986 -0.00000 -0.00001 -0.00000 -0.00001 2.54985 R5 1.84806 -0.00001 -0.00001 -0.00001 -0.00002 1.84803 R6 2.60630 0.00000 0.00001 -0.00000 0.00001 2.60631 R7 2.56104 0.00001 0.00001 0.00001 0.00003 2.56107 R8 2.49868 -0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00001 -0.00001 2.55184 R10 2.49603 -0.00000 -0.00000 -0.00001 -0.00001 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00001 -0.00001 2.53403 R12 2.74945 -0.00000 -0.00000 -0.00001 -0.00001 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06607 0.00000 0.00000 -0.00000 0.00000 2.06607 R21 2.94974 -0.00000 -0.00002 -0.00001 -0.00002 2.94971 R22 2.77746 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79966 -0.00000 -0.00000 0.00000 -0.00000 2.79966 R24 2.78134 -0.00000 -0.00000 -0.00000 -0.00001 2.78133 R25 2.98063 0.00000 0.00001 0.00001 0.00003 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00001 -0.00001 2.54473 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74576 0.00001 0.00001 0.00001 0.00001 2.74577 R29 2.54370 0.00001 0.00001 0.00001 0.00002 2.54371 R30 2.05712 0.00000 0.00000 0.00000 0.00001 2.05713 R31 2.51852 -0.00001 -0.00000 0.00000 -0.00000 2.51852 R32 2.79270 0.00000 -0.00000 0.00000 0.00000 2.79270 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58557 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78779 -0.00000 -0.00001 0.00000 -0.00001 2.78779 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 0.00000 0.00000 2.64709 R39 2.61845 0.00000 0.00001 0.00001 0.00001 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R41 2.64609 -0.00000 -0.00000 -0.00001 -0.00001 2.64607 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 2.71736 -0.00001 -0.00001 -0.00001 -0.00002 2.71734 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00001 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00001 2.04728 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79479 -0.00000 -0.00001 -0.00001 -0.00002 1.79477 A4 1.79500 -0.00000 -0.00000 -0.00001 -0.00001 1.79499 A5 1.91217 0.00000 0.00001 0.00001 0.00002 1.91218 A6 2.09746 -0.00000 -0.00000 -0.00001 -0.00002 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94956 -0.00000 -0.00000 0.00000 -0.00000 1.94956 A9 1.99859 0.00000 0.00000 0.00001 0.00001 1.99860 A10 2.15962 -0.00000 -0.00001 -0.00001 -0.00001 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21696 -0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14200 0.00000 0.00000 -0.00000 -0.00000 2.14200 A15 1.92409 0.00000 0.00000 -0.00000 0.00000 1.92409 A16 1.88818 -0.00000 0.00000 0.00001 0.00001 1.88819 A17 1.90414 0.00000 0.00000 0.00000 0.00001 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 0.00000 1.96314 A19 1.87329 -0.00000 -0.00001 -0.00000 -0.00001 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91042 A21 1.97949 0.00000 -0.00000 0.00001 0.00001 1.97950 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2.65606 D73 2.74658 0.00000 0.00008 0.00008 0.00016 2.74673 D74 -0.25210 -0.00000 0.00001 -0.00002 -0.00001 -0.25211 D75 -0.11261 0.00000 -0.00001 0.00014 0.00013 -0.11249 D76 3.01575 0.00000 -0.00001 0.00014 0.00013 3.01588 D77 1.20697 -0.00000 -0.00002 0.00012 0.00010 1.20707 D78 -1.94785 -0.00000 -0.00003 0.00013 0.00010 -1.94775 D79 -2.72990 0.00000 -0.00003 0.00010 0.00007 -2.72983 D80 0.39847 0.00000 -0.00003 0.00010 0.00008 0.39854 D81 0.00814 -0.00000 -0.00001 -0.00003 -0.00003 0.00811 D82 -3.13942 0.00000 0.00002 0.00003 0.00005 -3.13937 D83 -3.13259 -0.00000 0.00002 -0.00006 -0.00004 -3.13263 D84 0.00303 0.00000 0.00005 -0.00000 0.00005 0.00307 D85 -3.06112 0.00000 0.00021 -0.00040 -0.00020 -3.06132 D86 0.08184 0.00000 0.00018 -0.00043 -0.00025 0.08159 D87 0.08669 -0.00000 0.00018 -0.00047 -0.00029 0.08641 D88 -3.05353 -0.00000 0.00015 -0.00050 -0.00034 -3.05387 D89 -3.13544 -0.00000 -0.00002 -0.00005 -0.00007 -3.13550 D90 0.01172 -0.00000 -0.00000 -0.00007 -0.00007 0.01164 D91 0.00479 -0.00000 0.00001 -0.00002 -0.00001 0.00478 D92 -3.13124 0.00000 0.00002 -0.00004 -0.00002 -3.13126 D93 3.13651 0.00000 0.00003 0.00006 0.00009 3.13659 D94 -0.00395 0.00000 0.00001 0.00004 0.00005 -0.00390 D95 -0.00374 0.00000 0.00001 0.00003 0.00003 -0.00371 D96 3.13898 -0.00000 -0.00001 0.00001 -0.00000 3.13898 D97 -0.00242 -0.00000 -0.00001 -0.00000 -0.00002 -0.00244 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D99 3.13369 -0.00000 -0.00003 0.00002 -0.00001 3.13368 D100 -0.00525 -0.00000 -0.00002 0.00002 0.00000 -0.00525 D101 -0.00105 0.00000 0.00001 0.00002 0.00003 -0.00102 D102 -3.14110 0.00000 0.00002 0.00002 0.00004 -3.14106 D103 3.13790 0.00000 -0.00000 0.00002 0.00002 3.13792 D104 -0.00215 0.00000 0.00001 0.00002 0.00003 -0.00212 D105 0.00208 -0.00000 -0.00000 -0.00001 -0.00001 0.00206 D106 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D107 -3.14105 -0.00000 -0.00001 -0.00001 -0.00002 -3.14108 D108 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D109 0.00035 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 D110 3.14080 0.00000 0.00001 0.00001 0.00001 3.14081 D111 -3.14008 -0.00000 -0.00001 -0.00002 -0.00003 -3.14011 D112 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000966 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-3.046990D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647914 5.300609 7.297245 2 9 0 -1.111926 7.919749 3.843304 3 9 0 3.888025 9.620444 3.883453 4 8 0 3.115898 5.624502 4.903890 5 1 0 3.257875 5.387574 3.965770 6 7 0 5.255765 7.457796 0.950012 7 7 0 4.349729 6.053529 2.457918 8 7 0 4.951254 7.089038 3.081944 9 7 0 2.054344 7.542709 8.479309 10 7 0 -0.391656 9.414010 15.446079 11 6 0 4.555577 6.320617 1.180850 12 6 0 5.482961 7.915460 2.169547 13 6 0 4.939717 7.174165 4.534346 14 6 0 3.540116 6.927118 5.063321 15 6 0 2.419481 8.005172 4.927492 16 6 0 1.063716 7.508570 4.595573 17 6 0 0.116964 8.359006 4.155355 18 6 0 0.344995 9.790407 4.256839 19 6 0 1.632495 10.179437 4.202802 20 6 0 2.658297 9.344251 4.365278 21 6 0 3.075743 7.577870 6.296653 22 6 0 2.296666 6.917734 7.364944 23 6 0 1.009925 5.522277 8.872608 24 6 0 1.324071 6.764944 9.351280 25 6 0 0.953314 7.318418 10.667532 26 6 0 0.294738 6.536541 11.626143 27 6 0 -0.054395 7.070628 12.856115 28 6 0 0.257382 8.405030 13.143937 29 6 0 0.918266 9.195828 12.197835 30 6 0 1.261731 8.651017 10.969593 31 6 0 -0.102173 8.963861 14.419140 32 1 0 4.187602 5.673240 0.398124 33 1 0 6.010458 8.819475 2.437328 34 1 0 0.834964 6.457712 4.723032 35 1 0 -0.486645 10.426126 4.555595 36 1 0 3.702774 8.372092 6.689535 37 1 0 0.446343 4.733348 9.348660 38 1 0 0.054592 5.499748 11.417623 39 1 0 -0.563575 6.462084 13.594769 40 1 0 1.157418 10.228100 12.427545 41 1 0 1.773034 9.254047 10.228906 42 1 0 5.325947 8.149252 4.820112 43 1 0 5.585280 6.392464 4.943663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138708 0.000000 3 F 5.944161 5.281429 0.000000 4 O 2.826310 4.926205 4.195834 0.000000 5 H 3.701116 5.051937 4.280310 0.977937 0.000000 6 N 7.612976 7.009424 3.892664 4.855219 4.167994 7 N 5.593369 5.935634 3.868876 2.772938 1.977185 8 N 5.646175 6.167001 2.860225 2.972017 2.558057 9 N 2.566997 5.626719 5.366681 4.194048 5.144427 10 N 9.353257 11.720751 12.330962 11.738870 12.701526 11 C 6.848737 6.462699 4.317238 4.051947 3.210978 12 C 6.916525 6.803970 2.896250 4.281134 3.816757 13 C 4.688261 6.136434 2.741168 2.421639 2.518685 14 C 3.349086 4.910729 2.960935 1.379198 1.911667 15 C 3.677731 3.695078 2.419865 2.480553 2.911981 16 C 3.537713 2.338460 3.597756 2.802896 3.116025 17 C 4.644251 1.341825 3.985731 4.126914 4.327895 18 C 5.576733 2.406864 3.566703 5.044933 5.287205 19 C 5.777437 3.573133 2.345607 4.841430 5.065570 20 C 5.095915 4.064019 1.349322 3.786296 4.021740 21 C 2.868065 4.865426 3.264268 2.399385 3.203683 22 C 1.743719 5.002449 4.685920 2.898340 3.849636 23 C 1.714041 5.961881 7.068953 4.494029 5.398934 24 C 2.543268 6.132330 6.680186 4.928543 5.885615 25 C 3.989093 7.155202 7.741808 6.384802 7.345255 26 C 4.700848 8.028982 9.075870 7.347070 8.293468 27 C 6.077159 9.114283 10.126841 8.682161 9.635457 28 C 6.764231 9.413410 10.020747 9.154279 10.116657 29 C 6.302452 8.691850 8.839045 8.413417 9.367148 30 C 4.986032 7.546721 7.619094 7.027836 7.980488 31 C 8.197781 10.675115 11.285100 10.585239 11.547844 32 H 7.361164 6.708283 5.274247 4.631723 3.697850 33 H 7.418423 7.315369 2.690270 4.966916 4.657337 34 H 2.937065 2.588794 4.475372 2.435079 2.754840 35 H 6.192246 2.679601 4.498737 6.012921 6.305262 36 H 3.745100 5.611327 3.076816 3.328994 4.064994 37 H 2.444149 6.549069 8.099220 5.260861 6.108046 38 H 4.422199 8.036633 9.404205 7.198324 8.111949 39 H 6.774844 9.875047 11.140092 9.474779 10.415165 40 H 7.130269 9.174291 8.990382 9.035161 9.972173 41 H 4.923410 7.132971 6.698672 6.582756 7.508744 42 H 5.270567 6.515599 2.260388 3.356441 3.554389 43 H 4.715331 6.956720 3.797970 2.586347 2.717147 6 7 8 9 10 6 N 0.000000 7 N 2.250921 0.000000 8 N 2.184913 1.350378 0.000000 9 N 8.182091 6.613895 6.142430 0.000000 10 N 15.679799 14.229051 13.668358 7.617123 0.000000 11 C 1.355259 1.320837 2.088346 7.811349 15.412364 12 C 1.322248 2.198672 1.340953 7.190790 14.595311 13 C 3.609402 2.432173 1.454940 4.901422 12.349347 14 C 4.488249 2.864743 2.437905 3.775639 11.377396 15 C 4.915738 3.692366 3.264234 3.600361 10.978524 16 C 5.555715 4.181459 4.192855 4.008231 11.112259 17 C 6.123208 5.110070 5.112278 4.807947 11.351308 18 C 6.363321 5.765264 5.467669 5.079692 11.219778 19 C 5.578177 5.239379 4.671301 5.041707 11.449645 20 C 4.687174 4.162670 3.462742 4.531618 11.493095 21 C 5.775247 4.322331 3.753778 2.410079 9.955213 22 C 7.085145 5.388954 5.041852 1.300432 8.874864 23 C 9.194614 7.251536 7.177785 2.308168 7.766629 24 C 9.301590 7.561691 7.250246 1.377879 6.863515 25 C 10.628298 8.974038 8.577720 2.459857 5.388410 26 C 11.808483 10.036563 9.746370 3.743147 4.831447 27 C 13.042354 11.338135 10.981406 4.881196 3.509003 28 C 13.212604 11.681946 11.180696 5.072615 2.595987 29 C 12.179827 10.794210 10.188377 4.225034 3.509215 30 C 10.852100 9.419729 8.846884 2.838678 4.832678 31 C 14.573714 13.090466 12.553250 6.477023 1.158032 32 H 2.151788 2.100870 3.128984 8.564535 16.167991 33 H 2.153100 3.226282 2.128815 7.333928 14.510967 34 H 5.897401 4.200915 4.476113 4.095574 11.190533 35 H 7.401789 6.849114 6.548171 5.492381 10.937827 36 H 6.015799 4.868354 4.027361 2.570699 9.722501 37 H 10.054374 8.028800 8.069400 3.351708 7.732358 38 H 11.851457 9.951442 9.797279 4.099559 5.634629 39 H 13.955144 12.179365 11.888057 5.847151 3.488664 40 H 12.498191 11.269931 10.563482 4.858432 3.489115 41 H 10.072428 8.790389 8.115874 2.463514 5.650696 42 H 3.932011 3.305301 2.070188 4.945806 12.132673 43 H 4.146415 2.796496 2.086432 5.127510 12.456093 11 12 13 14 15 11 C 0.000000 12 C 2.093105 0.000000 13 C 3.481672 2.537106 0.000000 14 C 4.058643 3.622899 1.516486 0.000000 15 C 4.630115 4.123011 2.682672 1.560921 0.000000 16 C 5.026396 5.057755 3.890882 2.586394 1.481514 17 C 5.718740 5.738822 4.980605 3.820036 2.454175 18 C 6.263398 5.854136 5.294639 4.365506 2.817860 19 C 5.706759 4.907729 4.480993 3.867440 2.423211 20 C 4.783578 3.852454 3.153210 2.665971 1.471819 21 C 5.471931 4.789747 2.596749 1.469772 1.577297 22 C 6.610767 6.175766 3.881206 2.616052 2.671849 23 C 8.507181 8.406331 6.082147 4.783944 4.869862 24 C 8.797499 8.378386 6.036822 4.829468 4.723133 25 C 10.196521 9.648312 7.316296 6.184808 5.964003 26 C 11.282974 10.874111 8.501528 7.331826 7.179368 27 C 12.574823 12.065604 9.705860 8.583050 8.358020 28 C 12.881565 12.164851 9.877467 8.846295 8.505558 29 C 11.952859 11.092445 8.887534 7.932367 7.518590 30 C 10.587713 9.787780 7.557848 6.561015 6.185829 31 C 14.280535 13.503533 11.239787 10.244313 9.867583 32 H 1.080353 3.137426 4.463943 4.873962 5.392526 33 H 3.152730 1.080371 2.872458 4.071786 4.445124 34 H 5.138951 5.499927 4.171080 2.766584 2.224215 35 H 7.325852 6.901656 6.326223 5.358698 3.800643 36 H 5.939818 4.879331 2.758604 2.181509 2.210490 37 H 9.279997 9.329149 7.023220 5.722604 5.843358 38 H 11.212681 10.992259 8.605093 7.386706 7.347901 39 H 13.428742 13.008021 10.624714 9.478510 9.295237 40 H 12.381601 11.370363 9.270107 8.414602 7.923698 41 H 9.910342 8.972661 6.839722 5.934682 5.484758 42 H 4.145070 2.665485 1.087028 2.177602 2.912015 43 H 3.901821 3.166340 1.093320 2.117278 3.552938 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416212 1.452999 0.000000 19 C 2.758860 2.369188 1.346076 0.000000 20 C 2.442427 2.733706 2.358428 1.332743 0.000000 21 C 2.635665 3.734929 4.063637 3.638039 2.650391 22 C 3.088474 4.138820 4.660643 4.591185 3.875146 23 C 4.716067 5.576458 6.321740 6.624487 6.135197 24 C 4.820531 5.567386 6.005444 6.185525 5.770026 25 C 6.075939 6.647613 6.897664 7.102074 6.835888 26 C 7.138983 7.691921 8.055855 8.376532 8.135711 27 C 8.347366 8.797301 9.027971 9.348269 9.199042 28 C 8.632980 8.989796 8.994857 9.218642 9.149392 29 C 7.788606 8.125505 7.983832 8.086913 8.024879 30 C 6.478621 6.915895 6.870202 6.947158 6.785863 31 C 9.998982 10.283927 10.205660 10.433612 10.432882 32 H 5.544879 6.156315 6.826887 6.427282 5.617242 33 H 5.553985 6.156047 6.029163 4.912531 3.902482 34 H 1.082994 2.110142 3.400627 3.841605 3.432877 35 H 3.304141 2.190324 1.088585 2.162422 3.331266 36 H 3.477784 4.390931 4.382272 3.706264 2.727305 37 H 5.538488 6.342263 7.177100 7.585954 7.140536 38 H 7.182901 7.805112 8.352899 8.743164 8.443640 39 H 9.204821 9.652149 9.954907 10.336851 10.191705 40 H 8.291225 8.544307 8.222654 8.238596 8.248270 41 H 5.940056 6.358592 6.163811 6.098363 5.930764 42 H 4.315959 5.255416 5.274519 4.259614 2.958251 43 H 4.670268 5.864400 6.283178 5.523998 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477832 0.000000 23 C 3.889551 2.424057 0.000000 24 C 3.613856 2.216939 1.368223 0.000000 25 C 4.865861 3.587789 2.539897 1.475233 0.000000 26 C 6.100969 4.723435 3.020294 2.507328 1.401424 27 C 7.285712 5.975268 4.404372 3.778555 2.422142 28 C 7.450681 6.306147 5.207766 4.267546 2.792423 29 C 6.488177 5.517838 4.955856 3.765203 2.422339 30 C 5.126271 4.131447 3.774886 2.485979 1.400779 31 C 8.831473 7.726755 6.621576 5.705489 4.230378 32 H 6.297340 7.325366 9.051923 9.463120 10.891647 33 H 5.004850 6.456800 8.791455 8.601515 9.775691 34 H 2.958399 3.054160 4.257303 4.664151 6.007654 35 H 4.882053 5.286594 6.702541 6.299329 7.006219 36 H 1.085502 2.132716 4.487615 3.914849 4.949164 37 H 4.931510 3.482867 1.080120 2.213096 2.946019 38 H 6.298434 4.843737 2.718505 2.735337 2.162845 39 H 8.231167 6.870176 5.065367 4.654259 3.406314 40 H 6.949210 6.155187 5.899499 4.635151 3.406692 41 H 4.468695 3.732938 4.043264 2.677206 2.147323 42 H 2.751375 4.143591 6.477018 6.201839 7.348641 43 H 3.087644 4.117461 6.093251 6.141965 7.421265 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400241 0.000000 29 C 2.790597 2.428143 1.399014 0.000000 30 C 2.416018 2.790839 2.407696 1.386855 0.000000 31 C 3.721593 2.455537 1.437955 2.455463 3.722564 32 H 11.915036 13.234379 13.614884 12.740894 11.365907 33 H 11.059637 12.181627 12.161461 11.015424 9.766183 34 H 6.924666 8.204491 8.662406 7.960961 6.634172 35 H 8.107532 8.963528 8.854266 7.867098 6.880930 36 H 6.273282 7.337360 7.316497 6.226829 4.935118 37 H 2.908851 4.244509 5.284040 5.315472 4.317454 38 H 1.084477 2.132792 3.385550 3.875006 3.404176 39 H 2.148891 1.084066 2.156910 3.408906 3.874883 40 H 3.874799 3.409075 2.155660 1.084225 2.150278 41 H 3.394477 3.874151 3.393441 2.147254 1.083372 42 H 8.616029 9.730820 9.748940 8.657584 7.388215 43 H 8.524443 9.740264 9.984058 9.069889 7.752803 31 32 33 34 35 31 C 0.000000 32 H 15.027283 0.000000 33 H 13.451726 4.168926 0.000000 34 H 10.058504 5.528147 6.130914 0.000000 35 H 9.978755 7.856403 7.020023 4.186047 0.000000 36 H 8.635659 6.862996 4.858685 3.969424 5.130690 37 H 6.626302 9.746411 9.768435 4.951857 7.500110 38 H 4.586258 11.770354 11.275576 6.807659 8.464606 39 H 2.674205 14.048039 13.162967 8.981294 9.870472 40 H 2.674195 13.214981 11.195564 8.583666 8.044237 41 H 4.599855 10.737625 8.879938 6.246128 6.218229 42 H 11.057549 5.194270 2.568154 4.799965 6.248227 43 H 11.346535 4.809648 3.514665 4.755885 7.299951 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.626795 2.240858 0.000000 39 H 8.338593 4.694454 2.459306 0.000000 40 H 6.545866 6.338569 4.959181 4.301989 0.000000 41 H 4.126608 4.792876 4.296610 4.958209 2.482292 42 H 2.485777 7.482424 8.850661 10.701757 8.920273 43 H 3.242040 6.968883 8.561402 10.613901 9.504028 41 42 43 41 H 0.000000 42 H 6.564968 0.000000 43 H 7.117279 1.780119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277888 0.0637794 0.0619065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4129685843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000229 -0.000173 0.000127 Rot= 1.000000 0.000004 -0.000002 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2402 1991. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3274 2676. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 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 -0.000000021 -0.000000142 -0.000002523 2 9 -0.000000500 0.000001323 -0.000001164 3 9 -0.000000593 0.000000004 0.000001398 4 8 -0.000000972 -0.000000469 0.000002250 5 1 0.000000267 0.000000745 -0.000003204 6 7 -0.000000402 0.000000459 0.000003247 7 7 0.000000266 0.000001603 -0.000001632 8 7 0.000000546 0.000003069 0.000002064 9 7 -0.000001266 -0.000001121 0.000001004 10 7 -0.000000721 -0.000004834 0.000000670 11 6 -0.000000277 0.000002757 -0.000003622 12 6 0.000001649 0.000002998 -0.000000088 13 6 0.000000376 0.000000122 0.000000501 14 6 0.000001076 0.000005393 0.000000176 15 6 -0.000000494 -0.000000477 -0.000002200 16 6 0.000002872 -0.000000153 0.000001672 17 6 -0.000002576 0.000001860 0.000002073 18 6 0.000001470 0.000000674 -0.000001702 19 6 0.000001693 -0.000000677 0.000001530 20 6 0.000000863 0.000004135 0.000002757 21 6 -0.000001088 0.000000160 0.000000232 22 6 -0.000000208 -0.000000481 0.000000428 23 6 0.000000808 0.000000502 -0.000001390 24 6 0.000000609 -0.000000837 -0.000000040 25 6 0.000000624 -0.000002131 -0.000001076 26 6 -0.000000205 -0.000000683 -0.000000276 27 6 0.000000519 -0.000005335 -0.000002638 28 6 -0.000000919 -0.000002226 0.000001393 29 6 0.000000123 -0.000003274 -0.000000757 30 6 -0.000000473 -0.000001732 0.000000087 31 6 -0.000000287 -0.000000312 0.000001206 32 1 0.000000653 0.000002518 -0.000000926 33 1 0.000000217 0.000001612 0.000000052 34 1 -0.000000250 0.000001020 -0.000000791 35 1 -0.000000451 0.000001807 0.000001719 36 1 -0.000000251 0.000000048 -0.000000146 37 1 -0.000000009 -0.000000255 -0.000001179 38 1 -0.000001116 -0.000002298 -0.000000912 39 1 -0.000000857 -0.000003039 -0.000000274 40 1 -0.000000326 -0.000001662 0.000001370 41 1 -0.000000762 -0.000002022 0.000001141 42 1 0.000000155 0.000000888 -0.000000163 43 1 0.000000239 0.000000461 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004055 RMS 0.000000838 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 DE= -2.11D-09 DEPred=-3.05D-09 R= 6.92D-01 Trust test= 6.92D-01 RLast= 7.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00146 0.00231 0.00251 0.00521 Eigenvalues --- 0.00928 0.01011 0.01017 0.01340 0.01561 Eigenvalues --- 0.01735 0.01825 0.01863 0.01916 0.01936 Eigenvalues --- 0.02043 0.02054 0.02100 0.02145 0.02160 Eigenvalues --- 0.02190 0.02202 0.02216 0.02244 0.02324 Eigenvalues --- 0.02391 0.02527 0.02645 0.02795 0.02975 Eigenvalues --- 0.03088 0.03153 0.03687 0.04714 0.05259 Eigenvalues --- 0.05640 0.05842 0.06338 0.06575 0.07070 Eigenvalues --- 0.07200 0.07624 0.08959 0.09784 0.11906 Eigenvalues --- 0.12898 0.13768 0.14240 0.14588 0.15180 Eigenvalues --- 0.15402 0.15592 0.15841 0.15994 0.16053 Eigenvalues --- 0.16155 0.16686 0.17147 0.18570 0.20501 Eigenvalues --- 0.21168 0.21805 0.22106 0.22427 0.22799 Eigenvalues --- 0.23494 0.24070 0.24412 0.24778 0.25024 Eigenvalues --- 0.25364 0.25762 0.27081 0.27523 0.28043 Eigenvalues --- 0.29246 0.29605 0.30297 0.31598 0.32019 Eigenvalues --- 0.32329 0.32917 0.34050 0.34297 0.34732 Eigenvalues --- 0.34945 0.35120 0.35281 0.35395 0.35424 Eigenvalues --- 0.35499 0.35553 0.35724 0.35921 0.36095 Eigenvalues --- 0.36361 0.36628 0.37861 0.38284 0.41176 Eigenvalues --- 0.42490 0.43099 0.43718 0.45657 0.45858 Eigenvalues --- 0.46330 0.47464 0.48124 0.49030 0.49646 Eigenvalues --- 0.50661 0.50763 0.51278 0.52445 0.53274 Eigenvalues --- 0.53659 0.55634 0.55943 0.60483 0.61847 Eigenvalues --- 0.64292 0.67427 1.29357 Eigenvalue 1 is 4.83D-08 Eigenvector: D88 D87 D86 D85 D90 1 0.50523 0.49458 0.46422 0.45356 0.07718 D79 D75 D92 D24 D25 1 -0.07159 -0.06978 0.06658 0.06397 0.06262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.67604161D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS 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: 0.74114 0.25886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035242 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 0.00001 0.00000 3.29516 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 0.00000 -0.00001 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84803 0.00000 0.00001 0.00001 0.00002 1.84805 R6 2.60631 0.00000 -0.00000 0.00002 0.00002 2.60633 R7 2.56107 -0.00000 -0.00001 -0.00001 -0.00001 2.56105 R8 2.49869 -0.00000 -0.00000 -0.00001 -0.00001 2.49867 R9 2.55184 0.00000 0.00000 0.00001 0.00001 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00001 2.49603 R11 2.53403 0.00000 0.00000 0.00001 0.00001 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00001 -0.00001 2.60381 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 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86575 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06607 0.00000 -0.00000 -0.00000 -0.00000 2.06607 R21 2.94971 -0.00000 0.00001 -0.00003 -0.00002 2.94969 R22 2.77747 -0.00000 -0.00000 -0.00001 -0.00001 2.77746 R23 2.79966 -0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 -0.00000 -0.00001 0.00003 0.00002 2.98068 R26 2.54473 0.00000 0.00000 0.00001 0.00001 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00002 0.00001 2.74578 R29 2.54371 0.00000 -0.00000 0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 0.00001 0.00001 2.05714 R31 2.51852 -0.00000 0.00000 -0.00002 -0.00002 2.51850 R32 2.79270 -0.00000 -0.00000 0.00000 0.00000 2.79270 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58557 -0.00000 -0.00000 -0.00001 -0.00001 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78779 -0.00000 0.00000 -0.00001 -0.00001 2.78778 R37 2.64831 -0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 -0.00001 -0.00001 2.61845 R40 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00001 0.00001 2.64608 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 2.71734 0.00000 0.00001 -0.00001 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00001 -0.00001 1.55365 A2 1.87031 0.00000 -0.00000 -0.00001 -0.00001 1.87030 A3 1.79477 0.00000 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0.00000 -0.00006 -0.00005 0.00472 D92 -3.13126 -0.00000 0.00001 -0.00012 -0.00011 -3.13137 D93 3.13659 -0.00000 -0.00002 0.00009 0.00007 3.13667 D94 -0.00390 0.00000 -0.00001 0.00005 0.00004 -0.00386 D95 -0.00371 0.00000 -0.00001 0.00006 0.00005 -0.00366 D96 3.13898 0.00000 0.00000 0.00002 0.00002 3.13900 D97 -0.00244 0.00000 0.00000 0.00002 0.00002 -0.00242 D98 -3.14136 -0.00000 0.00000 -0.00002 -0.00001 -3.14138 D99 3.13368 0.00000 0.00000 0.00008 0.00008 3.13376 D100 -0.00525 0.00000 -0.00000 0.00004 0.00004 -0.00520 D101 -0.00102 -0.00000 -0.00001 0.00002 0.00002 -0.00100 D102 -3.14106 -0.00000 -0.00001 0.00001 0.00000 -3.14106 D103 3.13792 0.00000 -0.00000 0.00006 0.00005 3.13797 D104 -0.00212 0.00000 -0.00001 0.00004 0.00004 -0.00208 D105 0.00206 -0.00000 0.00000 -0.00002 -0.00002 0.00205 D106 -3.14068 -0.00000 0.00000 -0.00001 -0.00001 -3.14069 D107 -3.14108 0.00000 0.00001 -0.00001 -0.00000 -3.14108 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00063 D109 0.00033 0.00000 0.00001 -0.00002 -0.00001 0.00031 D110 3.14081 -0.00000 -0.00000 0.00002 0.00002 3.14083 D111 -3.14011 0.00000 0.00001 -0.00003 -0.00002 -3.14013 D112 0.00037 -0.00000 -0.00000 0.00001 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001750 0.000006 NO RMS Displacement 0.000352 0.000004 NO Predicted change in Energy=-1.120728D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648068 5.300690 7.297287 2 9 0 -1.112027 7.919564 3.843010 3 9 0 3.887856 9.620434 3.883233 4 8 0 3.115916 5.624633 4.904051 5 1 0 3.257924 5.387631 3.965945 6 7 0 5.255944 7.457596 0.950071 7 7 0 4.349907 6.053432 2.458062 8 7 0 4.951284 7.089074 3.082020 9 7 0 2.054156 7.542896 8.479280 10 7 0 -0.391345 9.413660 15.446381 11 6 0 4.555843 6.320386 1.180976 12 6 0 5.482984 7.915440 2.169560 13 6 0 4.939643 7.174362 4.534412 14 6 0 3.540028 6.927311 5.063352 15 6 0 2.419319 8.005252 4.927383 16 6 0 1.063598 7.508543 4.595451 17 6 0 0.116825 8.358895 4.155100 18 6 0 0.344800 9.790325 4.256417 19 6 0 1.632290 10.179391 4.202424 20 6 0 2.658119 9.344283 4.365055 21 6 0 3.075561 7.578115 6.296618 22 6 0 2.296550 6.917928 7.364927 23 6 0 1.010092 5.522305 8.872661 24 6 0 1.324039 6.765035 9.351289 25 6 0 0.953292 7.318452 10.667562 26 6 0 0.294289 6.536683 11.625968 27 6 0 -0.054748 7.070690 12.855997 28 6 0 0.257534 8.404921 13.144091 29 6 0 0.918808 9.195617 12.198177 30 6 0 1.262178 8.650885 10.969875 31 6 0 -0.101918 8.963670 14.419356 32 1 0 4.188012 5.672870 0.398297 33 1 0 6.010385 8.819532 2.437262 34 1 0 0.834883 6.457689 4.723016 35 1 0 -0.486875 10.426034 4.555113 36 1 0 3.702506 8.372425 6.689461 37 1 0 0.446712 4.733271 9.348774 38 1 0 0.053675 5.500042 11.417228 39 1 0 -0.564272 6.462229 13.594485 40 1 0 1.158344 10.227757 12.428089 41 1 0 1.773793 9.253837 10.229343 42 1 0 5.325828 8.149492 4.820089 43 1 0 5.585201 6.392722 4.943851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138935 0.000000 3 F 5.944124 5.281421 0.000000 4 O 2.826146 4.926259 4.195758 0.000000 5 H 3.700950 5.051957 4.280219 0.977945 0.000000 6 N 7.612895 7.009534 3.892682 4.855248 4.168014 7 N 5.593269 5.935761 3.868864 2.772989 1.977228 8 N 5.646063 6.167055 2.860175 2.972029 2.558066 9 N 2.567003 5.626864 5.366775 4.193965 5.144358 10 N 9.353259 11.721345 12.331290 11.738753 12.701435 11 C 6.848663 6.462859 4.317258 4.052005 3.211024 12 C 6.916436 6.804015 2.896224 4.281150 3.816767 13 C 4.688133 6.136455 2.741087 2.421626 2.518678 14 C 3.349011 4.910746 2.960841 1.379209 1.911674 15 C 3.677761 3.695080 2.419848 2.480552 2.911968 16 C 3.537815 2.338472 3.597745 2.802921 3.116025 17 C 4.644423 1.341823 3.985733 4.126945 4.327897 18 C 5.576936 2.406864 3.566703 5.044949 5.287189 19 C 5.777556 3.573133 2.345611 4.841410 5.065528 20 C 5.095963 4.064032 1.349320 3.786277 4.021709 21 C 2.868055 4.865457 3.264249 2.399368 3.203672 22 C 1.743721 5.002557 4.685935 2.898255 3.849561 23 C 1.714039 5.962184 7.068987 4.493867 5.398773 24 C 2.543271 6.132577 6.680277 4.928414 5.885497 25 C 3.989089 7.155515 7.741958 6.384672 7.345139 26 C 4.700838 8.028981 9.075968 7.346944 8.293335 27 C 6.077149 9.114404 10.126985 8.682030 9.635325 28 C 6.764240 9.413893 10.020988 9.154158 10.116557 29 C 6.302460 8.692607 8.839344 8.413292 9.367062 30 C 4.986042 7.547442 7.619364 7.027714 7.980404 31 C 8.197789 10.675653 11.285368 10.585115 11.547744 32 H 7.361107 6.708509 5.274290 4.631796 3.697910 33 H 7.418349 7.315383 2.690242 4.966928 4.657345 34 H 2.937139 2.588812 4.475359 2.435133 2.754870 35 H 6.192468 2.679608 4.498743 6.012930 6.305247 36 H 3.745093 5.611336 3.076816 3.328984 4.064994 37 H 2.444139 6.549471 8.099257 5.260679 6.107859 38 H 4.422188 8.036276 9.404236 7.198217 8.111810 39 H 6.774830 9.874975 11.140202 9.474650 10.415023 40 H 7.130284 9.175289 8.990753 9.035042 9.972107 41 H 4.923427 7.133968 6.699013 6.582640 7.508684 42 H 5.270494 6.515638 2.260339 3.356438 3.554387 43 H 4.715105 6.956721 3.797896 2.586293 2.717117 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184911 1.350383 0.000000 9 N 8.182159 6.613929 6.142453 0.000000 10 N 15.679957 14.229091 13.668386 7.617133 0.000000 11 C 1.355252 1.320841 2.088354 7.811415 15.412487 12 C 1.322241 2.198674 1.340958 7.190843 14.595423 13 C 3.609400 2.432181 1.454940 4.901412 12.349289 14 C 4.488280 2.864805 2.437927 3.775623 11.377386 15 C 4.915830 3.692468 3.264290 3.600429 10.978741 16 C 5.555822 4.181580 4.192914 4.008305 11.112560 17 C 6.123325 5.110194 5.112333 4.808081 11.351818 18 C 6.363402 5.765356 5.467692 5.079902 11.220476 19 C 5.578247 5.239444 4.671304 5.041882 11.450240 20 C 4.687259 4.162748 3.462767 4.531734 11.493469 21 C 5.775307 4.322399 3.753817 2.410088 9.955240 22 C 7.085170 5.388966 5.041844 1.300433 8.874872 23 C 9.194567 7.251452 7.177694 2.308161 7.766624 24 C 9.301612 7.561669 7.250216 1.377874 6.863519 25 C 10.628349 8.974027 8.577703 2.459848 5.388418 26 C 11.808509 10.036537 9.746373 3.743159 4.831422 27 C 13.042401 11.338115 10.981408 4.881199 3.508974 28 C 13.212708 11.681962 11.180698 5.072612 2.595985 29 C 12.179957 10.794240 10.188361 4.225008 3.509255 30 C 10.852215 9.419756 8.846864 2.838649 4.832708 31 C 14.573832 13.090485 12.553252 6.477017 1.158032 32 H 2.151786 2.100873 3.128992 8.564615 16.168143 33 H 2.153088 3.226287 2.128824 7.333998 14.511109 34 H 5.897518 4.201052 4.476190 4.095585 11.190708 35 H 7.401887 6.849214 6.548197 5.492578 10.938635 36 H 6.015869 4.868428 4.027414 2.570725 9.722522 37 H 10.054296 8.028678 8.069274 3.351700 7.732347 38 H 11.851456 9.951408 9.797310 4.099599 5.634582 39 H 13.955174 12.179334 11.888069 5.847163 3.488606 40 H 12.498360 11.269982 10.563461 4.858399 3.489180 41 H 10.072574 8.790436 8.115840 2.463461 5.650739 42 H 3.932003 3.305309 2.070182 4.945855 12.132694 43 H 4.146402 2.796465 2.086425 5.127420 12.455853 11 12 13 14 15 11 C 0.000000 12 C 2.093104 0.000000 13 C 3.481682 2.537113 0.000000 14 C 4.058704 3.622915 1.516487 0.000000 15 C 4.630234 4.123069 2.682692 1.560908 0.000000 16 C 5.026542 5.057814 3.890903 2.586401 1.481512 17 C 5.718900 5.738875 4.980620 3.820036 2.454173 18 C 6.263521 5.854152 5.294632 4.365487 2.817855 19 C 5.706858 4.907734 4.480960 3.867388 2.423193 20 C 4.783687 3.852487 3.153188 2.665922 1.471816 21 C 5.472012 4.789790 2.596765 1.469769 1.577309 22 C 6.610802 6.175777 3.881174 2.616022 2.671884 23 C 8.507132 8.406273 6.082028 4.783874 4.869925 24 C 8.797515 8.378394 6.036758 4.829425 4.723211 25 C 10.196559 9.648344 7.316234 6.184769 5.964108 26 C 11.282973 10.874152 8.501536 7.331803 7.179380 27 C 12.574840 12.065654 9.705847 8.583023 8.358070 28 C 12.881648 12.164919 9.877398 8.846267 8.505724 29 C 11.952978 11.092507 8.887400 7.932322 7.518840 30 C 10.587822 9.787830 7.557715 6.560969 6.186075 31 C 14.280629 13.503608 11.239710 10.244283 9.867763 32 H 1.080354 3.137427 4.463953 4.874038 5.392671 33 H 3.152726 1.080370 2.872475 4.071795 4.445167 34 H 5.139109 5.500002 4.171121 2.766620 2.224220 35 H 7.325992 6.901678 6.326208 5.358668 3.800623 36 H 5.939903 4.879389 2.758640 2.181509 2.210498 37 H 9.279914 9.329059 7.023064 5.722522 5.843435 38 H 11.212641 10.992311 8.605184 7.386710 7.347819 39 H 13.428733 13.008075 10.624741 9.478491 9.295234 40 H 12.381764 11.370432 9.269928 8.414553 7.924025 41 H 9.910493 8.972709 6.839522 5.934624 5.485112 42 H 4.145075 2.665480 1.087028 2.177610 2.912063 43 H 3.901799 3.166356 1.093319 2.117261 3.552933 16 17 18 19 20 16 C 0.000000 17 C 1.346621 0.000000 18 C 2.416225 1.453007 0.000000 19 C 2.758860 2.369194 1.346075 0.000000 20 C 2.442441 2.733724 2.358431 1.332733 0.000000 21 C 2.635679 3.734948 4.063662 3.638037 2.650386 22 C 3.088526 4.138910 4.660775 4.591275 3.875198 23 C 4.716199 5.576697 6.322050 6.624704 6.135310 24 C 4.820646 5.567597 6.005748 6.185762 5.770166 25 C 6.076087 6.647884 6.898057 7.102395 6.836082 26 C 7.138944 7.691932 8.055993 8.376669 8.135796 27 C 8.347396 8.797415 9.028224 9.348500 9.199183 28 C 8.633219 8.990209 8.995427 9.219116 9.149682 29 C 7.789006 8.126153 7.984655 8.087579 8.025279 30 C 6.479016 6.916519 6.870984 6.947784 6.786243 31 C 9.999246 10.284383 10.206284 10.434134 10.433199 32 H 5.545066 6.156530 6.827064 6.427428 5.617385 33 H 5.554023 6.156071 6.029147 4.912507 3.902491 34 H 1.082995 2.110147 3.400641 3.841607 3.432892 35 H 3.304141 2.190326 1.088591 2.162426 3.331261 36 H 3.477786 4.390931 4.382274 3.706247 2.727291 37 H 5.538660 6.342572 7.177484 7.586220 7.140673 38 H 7.182664 7.804840 8.352754 8.743096 8.443605 39 H 9.204745 9.652109 9.955006 10.336972 10.191781 40 H 8.291762 8.545159 8.223711 8.239449 8.248780 41 H 5.940636 6.359472 6.164875 6.099215 5.931280 42 H 4.316003 5.255452 5.274533 4.259603 2.958252 43 H 4.670260 5.864393 6.283157 5.523955 4.196966 21 22 23 24 25 21 C 0.000000 22 C 1.477832 0.000000 23 C 3.889539 2.424047 0.000000 24 C 3.613854 2.216932 1.368220 0.000000 25 C 4.865860 3.587780 2.539890 1.475228 0.000000 26 C 6.100985 4.723439 3.020271 2.507328 1.401425 27 C 7.285723 5.975265 4.404355 3.778552 2.422143 28 C 7.450689 6.306146 5.207776 4.267552 2.792434 29 C 6.488165 5.517821 4.955866 3.765198 2.422337 30 C 5.126258 4.131430 3.774899 2.485976 1.400778 31 C 8.831478 7.726751 6.621585 5.705493 4.230386 32 H 6.297436 7.325416 9.051889 9.463151 10.891701 33 H 5.004892 6.456822 8.791416 8.601544 9.775749 34 H 2.958414 3.054174 4.257369 4.664187 6.007708 35 H 4.882052 5.286712 6.702887 6.299653 7.006653 36 H 1.085501 2.132727 4.487609 3.914861 4.949174 37 H 4.931494 3.482855 1.080118 2.213092 2.946013 38 H 6.298478 4.843763 2.718464 2.735349 2.162851 39 H 8.231187 6.870179 5.065342 4.654258 3.406317 40 H 6.949191 6.155168 5.899519 4.635148 3.406693 41 H 4.468665 3.732911 4.043285 2.677198 2.147317 42 H 2.751420 4.143606 6.476962 6.201839 7.348648 43 H 3.087625 4.117362 6.093012 6.141793 7.421079 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407563 1.400247 0.000000 29 C 2.790587 2.428138 1.399013 0.000000 30 C 2.416012 2.790836 2.407701 1.386853 0.000000 31 C 3.721594 2.455543 1.437953 2.455467 3.722568 32 H 11.915026 13.234394 13.614992 12.741060 11.366060 33 H 11.059723 12.181721 12.161553 11.015491 9.766237 34 H 6.924538 8.204425 8.662536 7.961238 6.634450 35 H 8.107667 8.963802 8.854919 7.868056 6.881825 36 H 6.273356 7.337414 7.316498 6.226763 4.935047 37 H 2.908805 4.244479 5.284055 5.315497 4.317482 38 H 1.084478 2.132779 3.385548 3.874998 3.404176 39 H 2.148890 1.084068 2.156912 3.408902 3.874882 40 H 3.874792 3.409072 2.155656 1.084228 2.150278 41 H 3.394469 3.874146 3.393443 2.147253 1.083369 42 H 8.616120 9.730890 9.748941 8.657504 7.388133 43 H 8.524386 9.740160 9.983832 9.069547 7.752470 31 32 33 34 35 31 C 0.000000 32 H 15.027407 0.000000 33 H 13.451825 4.168922 0.000000 34 H 10.058655 5.528346 6.130970 0.000000 35 H 9.979478 7.856606 7.020010 4.186048 0.000000 36 H 8.635652 6.863093 4.858745 3.969430 5.130659 37 H 6.626317 9.746343 9.768366 4.951962 7.500555 38 H 4.586251 11.770278 11.275690 6.807338 8.464409 39 H 2.674209 14.048012 13.163077 8.981125 9.870561 40 H 2.674196 13.215210 11.195625 8.584066 8.045484 41 H 4.599858 10.737841 8.879969 6.246569 6.219450 42 H 11.057542 5.194279 2.568158 4.800022 6.248230 43 H 11.346289 4.809614 3.514709 4.755892 7.299920 36 37 38 39 40 36 H 0.000000 37 H 5.560178 0.000000 38 H 6.626940 2.240741 0.000000 39 H 8.338680 4.694406 2.459290 0.000000 40 H 6.545752 6.338611 4.959176 4.301987 0.000000 41 H 4.126450 4.792918 4.296609 4.958205 2.482294 42 H 2.485845 7.482334 8.850843 10.701876 8.920132 43 H 3.242054 6.968586 8.561499 10.613873 9.503597 41 42 43 41 H 0.000000 42 H 6.564797 0.000000 43 H 7.116827 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277796 0.0637778 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4015470305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000222 -0.000178 0.000106 Rot= 1.000000 0.000003 -0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 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 -0.000002314 0.000001366 0.000001208 2 9 -0.000000563 0.000000183 0.000000639 3 9 -0.000000508 0.000005334 0.000001144 4 8 0.000001328 0.000003841 -0.000011846 5 1 -0.000000500 0.000000701 0.000004690 6 7 0.000000225 0.000004999 -0.000005484 7 7 0.000001325 0.000003453 -0.000000005 8 7 -0.000002854 0.000002077 -0.000003879 9 7 0.000001930 -0.000001113 -0.000003652 10 7 -0.000000109 -0.000001188 0.000000385 11 6 -0.000001994 -0.000002353 0.000003302 12 6 0.000003375 -0.000000087 0.000006796 13 6 0.000001019 0.000001990 0.000001242 14 6 0.000002407 -0.000004918 -0.000002603 15 6 0.000003666 -0.000004313 0.000005007 16 6 -0.000004310 0.000005217 -0.000000279 17 6 0.000005521 0.000002250 -0.000001695 18 6 0.000000491 0.000000192 0.000007483 19 6 -0.000006213 0.000003136 -0.000001217 20 6 0.000001340 -0.000001837 -0.000000291 21 6 -0.000002301 0.000002170 -0.000001608 22 6 0.000002427 0.000001235 -0.000001323 23 6 -0.000000513 -0.000003037 -0.000002621 24 6 -0.000001172 -0.000001445 0.000001985 25 6 -0.000000411 -0.000000760 0.000001988 26 6 -0.000001620 -0.000003501 -0.000002697 27 6 -0.000001905 -0.000000428 0.000002910 28 6 0.000000333 -0.000003108 -0.000003915 29 6 -0.000000139 0.000000782 0.000002314 30 6 0.000001057 -0.000003326 0.000000492 31 6 -0.000001988 -0.000007280 0.000002904 32 1 0.000000164 0.000003503 -0.000000595 33 1 0.000000010 0.000002529 0.000001505 34 1 0.000000581 0.000001165 -0.000000402 35 1 0.000002471 0.000000551 -0.000001916 36 1 -0.000000389 0.000000440 0.000000815 37 1 -0.000000767 -0.000001389 -0.000001058 38 1 0.000000495 -0.000001462 -0.000000648 39 1 0.000000150 -0.000002962 -0.000000939 40 1 -0.000000662 -0.000003014 0.000000437 41 1 -0.000000533 -0.000000697 0.000000521 42 1 0.000000076 0.000000299 0.000000922 43 1 0.000001374 0.000000805 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011846 RMS 0.000002739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007326 RMS 0.000001744 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 DE= 1.91D-09 DEPred=-1.12D-09 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00155 0.00232 0.00272 0.00543 Eigenvalues --- 0.00974 0.01045 0.01241 0.01412 0.01663 Eigenvalues --- 0.01739 0.01826 0.01868 0.01935 0.01981 Eigenvalues --- 0.02049 0.02080 0.02103 0.02147 0.02163 Eigenvalues --- 0.02190 0.02204 0.02222 0.02248 0.02318 Eigenvalues --- 0.02486 0.02543 0.02782 0.02806 0.02993 Eigenvalues --- 0.03111 0.03526 0.03708 0.04849 0.05419 Eigenvalues --- 0.05709 0.05908 0.06357 0.06621 0.07094 Eigenvalues --- 0.07248 0.07859 0.08945 0.10066 0.11962 Eigenvalues --- 0.12912 0.13837 0.14221 0.14577 0.15240 Eigenvalues --- 0.15513 0.15597 0.15840 0.15998 0.16060 Eigenvalues --- 0.16150 0.16801 0.17230 0.18704 0.20519 Eigenvalues --- 0.21350 0.21914 0.22128 0.22427 0.22841 Eigenvalues --- 0.23509 0.24104 0.24551 0.24781 0.25079 Eigenvalues --- 0.25408 0.25810 0.27170 0.27680 0.28117 Eigenvalues --- 0.29449 0.29743 0.30237 0.31627 0.31981 Eigenvalues --- 0.32378 0.33268 0.34027 0.34294 0.34732 Eigenvalues --- 0.35041 0.35135 0.35282 0.35424 0.35425 Eigenvalues --- 0.35500 0.35573 0.35744 0.35927 0.36088 Eigenvalues --- 0.36374 0.36723 0.37885 0.39608 0.41999 Eigenvalues --- 0.42487 0.43098 0.44369 0.45709 0.45866 Eigenvalues --- 0.46933 0.47683 0.48468 0.49167 0.49598 Eigenvalues --- 0.50498 0.50813 0.51777 0.52481 0.53270 Eigenvalues --- 0.54177 0.55708 0.56176 0.60615 0.61967 Eigenvalues --- 0.64305 0.67309 1.29352 Eigenvalue 1 is 1.33D-06 Eigenvector: D88 D87 D86 D85 D75 1 0.49775 0.49760 0.46948 0.46933 -0.07730 D76 D77 D78 D79 D80 1 -0.07599 -0.07524 -0.07393 -0.07096 -0.06964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.56227508D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.15848 0.84152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143286 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000150 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 3.29516 0.00000 -0.00000 0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00001 2.53569 R4 2.54985 0.00000 0.00000 -0.00001 -0.00000 2.54984 R5 1.84805 -0.00001 -0.00001 0.00000 -0.00001 1.84804 R6 2.60633 -0.00000 -0.00002 0.00001 -0.00000 2.60632 R7 2.56105 0.00000 0.00001 -0.00001 0.00001 2.56106 R8 2.49867 0.00000 0.00001 -0.00000 0.00001 2.49868 R9 2.55185 -0.00000 -0.00001 0.00000 -0.00001 2.55185 R10 2.49603 -0.00000 -0.00001 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00001 0.00000 -0.00001 2.53404 R12 2.74944 -0.00000 0.00000 0.00001 0.00001 2.74944 R13 2.45746 -0.00000 -0.00000 0.00001 0.00001 2.45747 R14 2.60381 0.00000 0.00001 -0.00001 0.00000 2.60381 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 2.86575 -0.00000 -0.00000 -0.00000 -0.00001 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94969 0.00000 0.00002 -0.00002 0.00000 2.94969 R22 2.77746 0.00000 0.00000 0.00000 0.00001 2.77747 R23 2.79965 -0.00000 0.00000 -0.00001 -0.00001 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78133 R25 2.98068 -0.00000 -0.00002 -0.00000 -0.00002 2.98066 R26 2.54474 -0.00000 -0.00001 0.00000 -0.00001 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74578 -0.00000 -0.00001 -0.00001 -0.00002 2.74577 R29 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05714 -0.00000 -0.00001 0.00000 -0.00001 2.05713 R31 2.51850 0.00000 0.00002 -0.00000 0.00001 2.51851 R32 2.79270 0.00000 -0.00000 -0.00001 -0.00001 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00001 -0.00001 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00001 -0.00001 -0.00001 2.78777 R37 2.64831 0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64709 0.00000 0.00000 -0.00001 -0.00001 2.64708 R39 2.61845 0.00000 0.00001 0.00000 0.00001 2.61846 R40 2.04937 -0.00000 -0.00000 0.00001 0.00000 2.04937 R41 2.64608 -0.00000 -0.00001 0.00000 -0.00001 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00001 0.00001 2.64376 R44 2.71734 0.00000 0.00000 0.00001 0.00001 2.71735 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00001 2.04728 A1 1.55365 0.00000 0.00001 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00001 -0.00001 0.00000 1.87030 A3 1.79478 -0.00000 -0.00001 0.00001 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91217 0.00000 0.00001 -0.00000 0.00001 1.91218 A6 2.09745 -0.00000 -0.00000 0.00001 0.00000 2.09746 A7 2.27354 0.00000 -0.00000 -0.00001 -0.00001 2.27353 A8 1.94956 0.00000 0.00000 -0.00001 -0.00001 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00001 0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00001 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00001 0.00001 0.00000 2.14201 A15 1.92412 -0.00001 -0.00002 0.00000 -0.00002 1.92410 A16 1.88819 0.00000 0.00001 -0.00001 -0.00000 1.88818 A17 1.90414 0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96315 0.00000 -0.00001 0.00001 0.00000 1.96315 A19 1.87325 0.00000 0.00002 -0.00001 0.00001 1.87326 A20 1.91043 -0.00000 -0.00000 0.00001 0.00000 1.91043 A21 1.97947 -0.00000 0.00003 -0.00001 0.00001 1.97948 A22 2.00581 -0.00000 -0.00000 -0.00002 -0.00002 2.00579 A23 2.00200 0.00000 0.00003 -0.00003 0.00000 2.00200 A24 2.11737 0.00000 -0.00003 0.00004 0.00001 2.11738 A25 2.10853 0.00000 -0.00002 0.00002 -0.00000 2.10853 A26 2.03198 -0.00000 -0.00002 0.00002 -0.00001 2.03197 A27 2.14727 0.00000 0.00004 -0.00002 0.00002 2.14729 A28 1.94754 -0.00000 -0.00002 0.00001 -0.00001 1.94753 A29 2.07650 0.00000 -0.00001 0.00002 0.00002 2.07652 A30 2.10660 0.00000 0.00001 -0.00004 -0.00002 2.10658 A31 2.10010 0.00000 0.00001 0.00000 0.00001 2.10011 A32 2.08540 -0.00000 -0.00001 0.00001 0.00000 2.08540 A33 2.09759 -0.00000 0.00000 -0.00001 -0.00001 2.09758 A34 2.10969 -0.00000 -0.00001 -0.00000 -0.00001 2.10967 A35 2.07426 0.00000 0.00000 0.00000 0.00001 2.07427 A36 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00001 0.00001 2.01754 A38 2.06527 0.00000 0.00001 -0.00000 0.00001 2.06528 A39 2.18091 -0.00000 0.00000 -0.00001 -0.00001 2.18090 A40 2.15341 0.00000 -0.00002 0.00000 -0.00002 2.15339 A41 2.06065 0.00001 0.00002 -0.00001 0.00000 2.06065 A42 2.12903 -0.00000 -0.00002 0.00001 -0.00001 2.12901 A43 2.08497 -0.00000 0.00001 0.00001 0.00002 2.08499 A44 2.18382 0.00000 0.00003 -0.00000 0.00003 2.18385 A45 2.03215 0.00000 -0.00000 -0.00002 -0.00002 2.03213 A46 2.12844 -0.00000 -0.00003 0.00005 0.00002 2.12846 A47 1.93510 0.00000 0.00000 -0.00001 -0.00001 1.93509 A48 1.94951 -0.00000 -0.00001 -0.00000 -0.00002 1.94949 A49 1.99286 -0.00000 -0.00000 0.00001 0.00000 1.99286 A50 2.19238 0.00001 0.00001 -0.00001 0.00001 2.19238 A51 2.09788 -0.00000 -0.00001 0.00000 -0.00001 2.09787 A52 1.93216 -0.00000 -0.00001 -0.00000 -0.00001 1.93215 A53 2.09998 0.00000 0.00001 0.00005 0.00006 2.10004 A54 2.25105 0.00000 -0.00000 -0.00005 -0.00005 2.25100 A55 1.99650 -0.00000 -0.00000 0.00001 0.00001 1.99651 A56 2.07837 0.00000 0.00000 0.00003 0.00003 2.07840 A57 2.20830 0.00000 -0.00000 -0.00004 -0.00004 2.20826 A58 2.11660 0.00000 -0.00000 -0.00002 -0.00002 2.11657 A59 2.08746 -0.00000 -0.00000 0.00001 0.00000 2.08746 A60 2.07913 -0.00000 0.00001 0.00001 0.00002 2.07915 A61 2.10662 -0.00000 -0.00001 -0.00001 -0.00001 2.10661 A62 2.10126 0.00000 -0.00001 -0.00001 -0.00002 2.10124 A63 2.07529 0.00000 0.00001 0.00002 0.00003 2.07532 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08711 A65 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A66 2.09379 0.00000 0.00001 0.00000 0.00001 2.09380 A67 2.09999 0.00000 0.00001 0.00000 0.00002 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09229 0.00000 -0.00001 -0.00001 -0.00002 2.09227 A70 2.08733 -0.00000 -0.00001 -0.00000 -0.00001 2.08732 A71 2.09334 0.00000 0.00001 0.00000 0.00001 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10618 0.00000 -0.00000 -0.00001 -0.00001 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00001 2.07833 A75 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14162 0.00001 0.00007 -0.00002 0.00006 3.14167 A77 3.14164 -0.00000 -0.00001 -0.00001 -0.00002 3.14162 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13760 0.00000 0.00006 0.00001 0.00007 3.13767 D3 -0.00904 0.00000 -0.00000 -0.00004 -0.00004 -0.00908 D4 3.13186 -0.00000 -0.00006 -0.00022 -0.00028 3.13157 D5 -0.89805 0.00000 0.00004 -0.00010 -0.00005 -0.89810 D6 1.64440 0.00000 0.00002 -0.00007 -0.00005 1.64435 D7 2.86397 -0.00000 0.00001 -0.00008 -0.00007 2.86390 D8 -0.00675 0.00000 0.00001 -0.00000 0.00001 -0.00674 D9 3.13457 -0.00000 -0.00001 0.00001 0.00000 3.13457 D10 0.00553 -0.00000 -0.00001 -0.00000 -0.00002 0.00551 D11 -3.13136 0.00000 0.00001 -0.00000 0.00001 -3.13135 D12 -0.00129 -0.00000 -0.00001 -0.00001 -0.00001 -0.00130 D13 3.13373 -0.00000 -0.00002 0.00005 0.00002 3.13375 D14 0.00507 0.00000 -0.00000 0.00001 0.00000 0.00508 D15 -3.13625 0.00000 0.00002 -0.00001 0.00001 -3.13624 D16 -0.00285 0.00000 0.00001 0.00001 0.00002 -0.00283 D17 3.13427 -0.00000 -0.00001 0.00000 -0.00001 3.13427 D18 -3.13699 0.00000 0.00003 -0.00005 -0.00002 -3.13702 D19 0.00013 -0.00000 0.00000 -0.00006 -0.00005 0.00008 D20 -0.82777 0.00000 0.00005 0.00016 0.00021 -0.82756 D21 -2.98107 0.00000 0.00007 0.00016 0.00022 -2.98085 D22 1.22515 -0.00000 0.00006 0.00016 0.00022 1.22537 D23 2.30570 0.00000 0.00003 0.00023 0.00026 2.30595 D24 0.15240 0.00000 0.00005 0.00022 0.00027 0.15267 D25 -1.92456 -0.00000 0.00005 0.00022 0.00027 -1.92429 D26 -0.00560 -0.00000 0.00000 0.00004 0.00004 -0.00555 D27 -3.13533 -0.00000 -0.00006 0.00004 -0.00002 -3.13536 D28 -0.00166 0.00000 -0.00000 -0.00007 -0.00008 -0.00174 D29 -3.13791 0.00000 0.00005 0.00004 0.00010 -3.13781 D30 1.20780 -0.00000 -0.00001 0.00004 0.00003 1.20783 D31 -1.29201 -0.00000 0.00000 0.00003 0.00003 -1.29197 D32 -2.59611 0.00000 0.00004 -0.00000 0.00004 -2.59607 D33 -2.96638 -0.00000 -0.00002 0.00003 0.00001 -2.96637 D34 0.81700 -0.00000 -0.00001 0.00003 0.00002 0.81702 D35 -0.48711 0.00000 0.00003 -0.00001 0.00003 -0.48708 D36 -0.86411 -0.00000 -0.00002 0.00004 0.00002 -0.86409 D37 2.91927 0.00000 -0.00001 0.00003 0.00003 2.91930 D38 1.61516 0.00000 0.00004 0.00000 0.00004 1.61520 D39 -0.03992 0.00000 0.00002 -0.00004 -0.00002 -0.03994 D40 -2.56013 0.00000 0.00003 -0.00005 -0.00003 -2.56015 D41 2.45097 0.00000 0.00002 -0.00003 -0.00002 2.45095 D42 -0.06924 0.00000 0.00002 -0.00004 -0.00002 -0.06926 D43 0.07403 0.00000 -0.00002 0.00007 0.00005 0.07409 D44 2.66944 0.00000 0.00001 0.00002 0.00003 2.66947 D45 -2.39733 -0.00000 -0.00008 0.00011 0.00003 -2.39730 D46 0.19808 0.00000 -0.00005 0.00006 0.00001 0.19809 D47 -2.87009 -0.00000 -0.00002 0.00004 0.00002 -2.87007 D48 0.28661 -0.00000 -0.00003 0.00002 -0.00001 0.28660 D49 -0.28109 0.00000 0.00000 0.00003 0.00004 -0.28105 D50 2.87561 0.00000 -0.00001 0.00002 0.00001 2.87562 D51 2.29940 -0.00000 -0.00001 0.00002 0.00001 2.29942 D52 -0.82708 -0.00000 -0.00002 0.00000 -0.00002 -0.82710 D53 0.06221 -0.00000 -0.00004 -0.00004 -0.00008 0.06213 D54 3.06656 -0.00000 0.00001 -0.00004 -0.00003 3.06653 D55 -2.48420 -0.00000 -0.00004 -0.00005 -0.00008 -2.48428 D56 0.52015 -0.00000 0.00002 -0.00005 -0.00003 0.52012 D57 1.22947 0.00000 -0.00002 -0.00005 -0.00007 1.22940 D58 -2.04936 0.00000 0.00004 -0.00006 -0.00002 -2.04939 D59 -0.20643 -0.00000 -0.00008 0.00003 -0.00005 -0.20648 D60 -2.55847 0.00000 -0.00002 -0.00001 -0.00003 -2.55851 D61 2.32202 -0.00001 -0.00010 0.00003 -0.00007 2.32195 D62 -0.03002 -0.00000 -0.00005 -0.00000 -0.00005 -0.03008 D63 3.13396 0.00000 0.00002 -0.00002 -0.00000 3.13396 D64 -0.20998 -0.00000 -0.00003 0.00001 -0.00002 -0.21000 D65 -0.02285 -0.00000 0.00003 -0.00000 0.00002 -0.02282 D66 2.91640 -0.00000 -0.00001 0.00003 0.00001 2.91641 D67 -2.83375 0.00000 -0.00000 -0.00001 -0.00002 -2.83376 D68 0.50808 -0.00000 -0.00008 -0.00000 -0.00008 0.50800 D69 0.50606 0.00000 0.00004 -0.00004 -0.00000 0.50606 D70 -2.43529 -0.00000 -0.00004 -0.00003 -0.00006 -2.43536 D71 -0.27034 -0.00000 -0.00002 0.00002 0.00000 -0.27033 D72 2.65598 0.00000 0.00006 0.00001 0.00007 2.65606 D73 2.74668 0.00000 0.00005 0.00002 0.00006 2.74674 D74 -0.25210 0.00000 -0.00001 0.00002 0.00001 -0.25209 D75 -0.11246 -0.00000 -0.00002 -0.00045 -0.00048 -0.11294 D76 3.01583 0.00000 0.00004 -0.00045 -0.00040 3.01542 D77 1.20707 -0.00000 -0.00001 -0.00044 -0.00044 1.20663 D78 -1.94782 0.00000 0.00006 -0.00043 -0.00037 -1.94819 D79 -2.72976 -0.00000 -0.00005 -0.00040 -0.00046 -2.73022 D80 0.39853 -0.00000 0.00001 -0.00040 -0.00038 0.39814 D81 0.00811 -0.00000 0.00000 0.00007 0.00008 0.00818 D82 -3.13930 -0.00000 -0.00006 -0.00006 -0.00011 -3.13941 D83 -3.13271 0.00000 0.00007 0.00028 0.00034 -3.13237 D84 0.00306 -0.00000 0.00001 0.00015 0.00016 0.00322 D85 -3.06187 -0.00000 0.00047 0.00213 0.00260 -3.05927 D86 0.08101 0.00000 0.00049 0.00215 0.00263 0.08365 D87 0.08578 0.00000 0.00053 0.00227 0.00280 0.08858 D88 -3.05452 0.00000 0.00055 0.00228 0.00283 -3.05169 D89 -3.13558 0.00000 0.00006 0.00013 0.00020 -3.13539 D90 0.01151 0.00000 0.00011 0.00029 0.00041 0.01191 D91 0.00472 0.00000 0.00004 0.00012 0.00016 0.00489 D92 -3.13137 0.00000 0.00009 0.00028 0.00037 -3.13100 D93 3.13667 -0.00000 -0.00006 -0.00012 -0.00018 3.13648 D94 -0.00386 -0.00000 -0.00004 -0.00008 -0.00011 -0.00397 D95 -0.00366 -0.00000 -0.00004 -0.00011 -0.00015 -0.00381 D96 3.13900 0.00000 -0.00002 -0.00007 -0.00008 3.13892 D97 -0.00242 0.00000 -0.00002 -0.00005 -0.00006 -0.00248 D98 -3.14138 0.00000 0.00001 0.00003 0.00004 -3.14134 D99 3.13376 -0.00000 -0.00007 -0.00021 -0.00027 3.13349 D100 -0.00520 0.00000 -0.00004 -0.00013 -0.00017 -0.00537 D101 -0.00100 -0.00000 -0.00001 -0.00003 -0.00005 -0.00105 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13797 -0.00000 -0.00004 -0.00011 -0.00015 3.13782 D104 -0.00208 -0.00000 -0.00003 -0.00008 -0.00011 -0.00219 D105 0.00205 -0.00000 0.00002 0.00004 0.00006 0.00211 D106 -3.14069 -0.00000 0.00001 0.00002 0.00003 -3.14066 D107 -3.14108 -0.00000 0.00000 0.00001 0.00001 -3.14107 D108 -0.00063 -0.00000 -0.00000 -0.00001 -0.00002 -0.00065 D109 0.00031 0.00000 0.00001 0.00003 0.00004 0.00036 D110 3.14083 -0.00000 -0.00001 -0.00002 -0.00003 3.14080 D111 -3.14013 0.00000 0.00002 0.00005 0.00007 -3.14006 D112 0.00038 -0.00000 -0.00001 0.00001 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.008369 0.000006 NO RMS Displacement 0.001433 0.000004 NO Predicted change in Energy=-4.886291D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646709 5.301106 7.296821 2 9 0 -1.111800 7.920568 3.842526 3 9 0 3.888484 9.620324 3.883593 4 8 0 3.115407 5.624568 4.903895 5 1 0 3.257398 5.387614 3.965780 6 7 0 5.256435 7.457285 0.950293 7 7 0 4.349524 6.053421 2.458038 8 7 0 4.951333 7.088705 3.082168 9 7 0 2.054212 7.542779 8.479346 10 7 0 -0.391203 9.413471 15.446535 11 6 0 4.555742 6.320397 1.181005 12 6 0 5.483563 7.914892 2.169860 13 6 0 4.939589 7.173846 4.534570 14 6 0 3.539858 6.927115 5.063341 15 6 0 2.419431 8.005348 4.927338 16 6 0 1.063630 7.509000 4.595206 17 6 0 0.117116 8.359605 4.154796 18 6 0 0.345407 9.790965 4.256253 19 6 0 1.632992 10.179750 4.202463 20 6 0 2.658606 9.344381 4.365167 21 6 0 3.075423 7.577961 6.296602 22 6 0 2.296161 6.917938 7.364820 23 6 0 1.008965 5.522705 8.872292 24 6 0 1.323733 6.765110 9.351223 25 6 0 0.953279 7.318416 10.667623 26 6 0 0.296666 6.535829 11.626998 27 6 0 -0.052344 7.069780 12.857064 28 6 0 0.257630 8.404749 13.144218 29 6 0 0.916631 9.196234 12.197373 30 6 0 1.259980 8.651552 10.969042 31 6 0 -0.101802 8.963455 14.419514 32 1 0 4.187680 5.673143 0.398219 33 1 0 6.011373 8.818699 2.437719 34 1 0 0.834644 6.458192 4.722644 35 1 0 -0.486165 10.426858 4.554827 36 1 0 3.702538 8.372087 6.689543 37 1 0 0.444914 4.734021 9.348193 38 1 0 0.058104 5.498553 11.419044 39 1 0 -0.559981 6.460684 13.596325 40 1 0 1.154407 10.228937 12.426577 41 1 0 1.769821 9.255111 10.227778 42 1 0 5.326002 8.148848 4.820377 43 1 0 5.584908 6.391997 4.943992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138395 0.000000 3 F 5.944016 5.281449 0.000000 4 O 2.826269 4.926195 4.195800 0.000000 5 H 3.701032 5.051825 4.280287 0.977941 0.000000 6 N 7.612992 7.009569 3.892850 4.855288 4.168075 7 N 5.593301 5.935411 3.868793 2.772937 1.977201 8 N 5.646180 6.166986 2.860249 2.972038 2.558104 9 N 2.567007 5.627296 5.366721 4.193986 5.144383 10 N 9.353206 11.721818 12.331266 11.738797 12.701478 11 C 6.848695 6.462606 4.317260 4.051993 3.211035 12 C 6.916578 6.804165 2.896490 4.281202 3.816840 13 C 4.688309 6.136435 2.741140 2.421632 2.518713 14 C 3.349082 4.910728 2.960865 1.379207 1.911671 15 C 3.677563 3.695077 2.419849 2.480534 2.911927 16 C 3.537443 2.338463 3.597761 2.802885 3.115939 17 C 4.643963 1.341827 3.985748 4.126903 4.327798 18 C 5.576493 2.406866 3.566706 5.044919 5.287113 19 C 5.777232 3.573141 2.345609 4.841409 5.065499 20 C 5.095743 4.064032 1.349318 3.786278 4.021699 21 C 2.868053 4.865460 3.264189 2.399370 3.203665 22 C 1.743720 5.002601 4.685864 2.898296 3.849590 23 C 1.714040 5.962041 7.068892 4.493957 5.398848 24 C 2.543263 6.132915 6.680208 4.928454 5.885538 25 C 3.989071 7.156052 7.741916 6.384706 7.345179 26 C 4.700807 8.031144 9.076100 7.346823 8.293286 27 C 6.077112 9.116369 10.127121 8.681946 9.635300 28 C 6.764184 9.414416 10.020973 9.154191 10.116592 29 C 6.302416 8.691681 8.839157 8.413456 9.367172 30 C 4.986005 7.546317 7.619130 7.027891 7.980517 31 C 8.197734 10.676159 11.285366 10.585160 11.547789 32 H 7.361091 6.708104 5.274239 4.631765 3.697897 33 H 7.418533 7.315717 2.690690 4.967003 4.657434 34 H 2.936781 2.588783 4.475380 2.435089 2.754763 35 H 6.192012 2.679604 4.498735 6.012917 6.305174 36 H 3.745149 5.611347 3.076691 3.328982 4.064986 37 H 2.444182 6.549031 8.099135 5.260836 6.107997 38 H 4.422146 8.039804 9.404458 7.197927 8.111655 39 H 6.774795 9.877872 11.140437 9.474487 10.414954 40 H 7.130237 9.173341 8.990448 9.035291 9.972265 41 H 4.923395 7.131352 6.698566 6.582945 7.508864 42 H 5.270636 6.515642 2.260368 3.356441 3.554415 43 H 4.715428 6.956699 3.797946 2.586309 2.717165 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184909 1.350380 0.000000 9 N 8.182187 6.613834 6.142396 0.000000 10 N 15.680035 14.229037 13.668387 7.617169 0.000000 11 C 1.355254 1.320838 2.088351 7.811380 15.412485 12 C 1.322246 2.198673 1.340955 7.190864 14.595503 13 C 3.609401 2.432184 1.454943 4.901303 12.349261 14 C 4.488305 2.864700 2.437913 3.775616 11.377431 15 C 4.915878 3.692252 3.264264 3.600572 10.978887 16 C 5.555869 4.181303 4.192870 4.008608 11.112825 17 C 6.123367 5.109868 5.112277 4.808459 11.352197 18 C 6.363460 5.765046 5.467653 5.080243 11.220852 19 C 5.578330 5.239194 4.671296 5.042100 11.450489 20 C 4.687346 4.162543 3.462767 4.531835 11.493599 21 C 5.775327 4.322283 3.753798 2.410079 9.955293 22 C 7.085215 5.388896 5.041845 1.300437 8.874893 23 C 9.194654 7.251458 7.177754 2.308170 7.766544 24 C 9.301660 7.561608 7.250190 1.377875 6.863501 25 C 10.628402 8.973961 8.577664 2.459867 5.388403 26 C 11.808489 10.036344 9.746061 3.743078 4.831444 27 C 13.042411 11.337953 10.981153 4.881160 3.508999 28 C 13.212780 11.681900 11.180683 5.072645 2.595991 29 C 12.180092 10.794289 10.188594 4.225130 3.509227 30 C 10.852339 9.419807 8.847110 2.838797 4.832688 31 C 14.573921 13.090436 12.553257 6.477060 1.158032 32 H 2.151787 2.100871 3.128988 8.564569 16.168118 33 H 2.153095 3.226286 2.128821 7.334054 14.511238 34 H 5.897547 4.200793 4.476141 4.095911 11.190988 35 H 7.401925 6.848895 6.548158 5.493021 10.939162 36 H 6.015849 4.868309 4.027370 2.570627 9.722557 37 H 10.054434 8.028763 8.069413 3.351695 7.732148 38 H 11.851330 9.951070 9.796723 4.099406 5.634638 39 H 13.955143 12.179103 11.887661 5.847085 3.488655 40 H 12.498551 11.270114 10.563886 4.858572 3.489132 41 H 10.072754 8.790594 8.116346 2.463731 5.650711 42 H 3.932003 3.305294 2.070181 4.945703 12.132639 43 H 4.146367 2.796565 2.086434 5.127265 12.455787 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481683 2.537107 0.000000 14 C 4.058652 3.622971 1.516484 0.000000 15 C 4.630108 4.123200 2.682697 1.560910 0.000000 16 C 5.026369 5.057950 3.890895 2.586395 1.481509 17 C 5.718672 5.739033 4.980613 3.820032 2.454175 18 C 6.263298 5.854343 5.294647 4.365494 2.817864 19 C 5.706687 4.907948 4.480998 3.867412 2.423211 20 C 4.783565 3.852687 3.153222 2.665938 1.471818 21 C 5.471942 4.789850 2.596764 1.469774 1.577299 22 C 6.610773 6.175844 3.881174 2.616041 2.671886 23 C 8.507163 8.406377 6.082096 4.783920 4.869865 24 C 8.797506 8.378434 6.036690 4.829430 4.723294 25 C 10.196553 9.648379 7.316139 6.184778 5.964255 26 C 11.282947 10.873967 8.500961 7.331643 7.179906 27 C 12.574831 12.065521 9.705366 8.582913 8.358559 28 C 12.881644 12.164985 9.877342 8.846298 8.505881 29 C 11.952988 11.092778 8.887789 7.932505 7.518645 30 C 10.587823 9.788101 7.558145 6.561161 6.185797 31 C 14.280637 13.503696 11.239681 10.244332 9.867927 32 H 1.080352 3.137429 4.463953 4.873960 5.392477 33 H 3.152730 1.080370 2.872464 4.071900 4.445424 34 H 5.138946 5.500103 4.171104 2.766612 2.224217 35 H 7.325744 6.901862 6.326240 5.358698 3.800653 36 H 5.939813 4.879406 2.758620 2.181499 2.210481 37 H 9.280003 9.329223 7.023234 5.722613 5.843309 38 H 11.212565 10.991893 8.604155 7.386364 7.348614 39 H 13.428718 13.007815 10.623995 9.478294 9.295924 40 H 12.381787 11.370868 9.270650 8.414847 7.923586 41 H 9.910499 8.973188 6.840446 5.934981 5.484392 42 H 4.145065 2.665483 1.087028 2.177607 2.912076 43 H 3.901843 3.166273 1.093320 2.117269 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346618 0.000000 18 C 2.416215 1.452997 0.000000 19 C 2.758863 2.369194 1.346077 0.000000 20 C 2.442434 2.733717 2.358429 1.332741 0.000000 21 C 2.635681 3.734954 4.063668 3.638040 2.650362 22 C 3.088567 4.138948 4.660785 4.591265 3.875165 23 C 4.716124 5.576573 6.321880 6.624559 6.135201 24 C 4.820864 5.567872 6.005968 6.185883 5.770206 25 C 6.076409 6.648319 6.898454 7.102643 6.836199 26 C 7.140125 7.693646 8.057678 8.377807 8.136394 27 C 8.348450 8.798968 9.029785 9.349567 9.199748 28 C 8.633517 8.990633 8.995845 9.219395 9.149826 29 C 7.788537 8.125405 7.983821 8.086969 8.024953 30 C 6.478407 6.915585 6.869953 6.947023 6.785818 31 C 9.999535 10.284794 10.206696 10.434415 10.433352 32 H 5.544796 6.156172 6.826708 6.427146 5.617182 33 H 5.554297 6.156411 6.029555 4.912942 3.902877 34 H 1.082993 2.110135 3.400625 3.841607 3.432887 35 H 3.304148 2.190321 1.088586 2.162418 3.331263 36 H 3.477786 4.390939 4.382288 3.706242 2.727246 37 H 5.538430 6.342214 7.177077 7.585910 7.140476 38 H 7.184549 7.807586 8.355413 8.744880 8.444535 39 H 9.206260 9.654368 9.957281 10.338531 10.192609 40 H 8.290758 8.543578 8.221952 8.238174 8.248114 41 H 5.939147 6.357237 6.162403 6.097385 5.930270 42 H 4.316007 5.255465 5.274572 4.259660 2.958296 43 H 4.670257 5.864390 6.283179 5.524000 4.197005 21 22 23 24 25 21 C 0.000000 22 C 1.477825 0.000000 23 C 3.889537 2.424051 0.000000 24 C 3.613842 2.216929 1.368219 0.000000 25 C 4.865868 3.587788 2.539860 1.475225 0.000000 26 C 6.100872 4.723362 3.020297 2.507306 1.401422 27 C 7.285659 5.975222 4.404342 3.778535 2.422138 28 C 7.450730 6.306160 5.207690 4.267528 2.792413 29 C 6.488319 5.517908 4.955755 3.765191 2.422330 30 C 5.126414 4.131526 3.774791 2.485974 1.400775 31 C 8.831537 7.726777 6.621498 5.705475 4.230371 32 H 6.297331 7.325359 9.051894 9.463133 10.891691 33 H 5.005019 6.456935 8.791552 8.601613 9.775811 34 H 2.958431 3.054258 4.257358 4.664456 6.008063 35 H 4.882101 5.286768 6.702734 6.299965 7.007188 36 H 1.085500 2.132708 4.487617 3.914797 4.949118 37 H 4.931509 3.482870 1.080120 2.213064 2.945917 38 H 6.298219 4.843582 2.718578 2.735300 2.162839 39 H 8.231064 6.870101 5.065361 4.654239 3.406311 40 H 6.949429 6.155299 5.899383 4.635145 3.406686 41 H 4.468956 3.733087 4.043154 2.677209 2.147322 42 H 2.751411 4.143581 6.476994 6.201730 7.348510 43 H 3.087650 4.117388 6.093149 6.141703 7.420929 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407559 1.400244 0.000000 29 C 2.790599 2.428150 1.399017 0.000000 30 C 2.416022 2.790846 2.407698 1.386854 0.000000 31 C 3.721598 2.455545 1.437958 2.455464 3.722565 32 H 11.915104 13.234471 13.614972 12.740956 11.365942 33 H 11.059486 12.181549 12.161663 11.015887 9.766634 34 H 6.925716 8.205460 8.662848 7.960852 6.633945 35 H 8.109780 8.965786 8.855495 7.867070 6.880617 36 H 6.272979 7.337129 7.316508 6.227093 4.935413 37 H 2.908855 4.244433 5.283854 5.315232 4.317236 38 H 1.084480 2.132804 3.385559 3.875011 3.404175 39 H 2.148893 1.084066 2.156914 3.408913 3.874890 40 H 3.874803 3.409082 2.155663 1.084227 2.150279 41 H 3.394481 3.874159 3.393444 2.147255 1.083372 42 H 8.615459 9.730330 9.748857 8.657923 7.388594 43 H 8.523425 9.739339 9.983725 9.070176 7.753181 31 32 33 34 35 31 C 0.000000 32 H 15.027393 0.000000 33 H 13.451962 4.168926 0.000000 34 H 10.058954 5.528093 6.131183 0.000000 35 H 9.980047 7.856210 7.020422 4.186050 0.000000 36 H 8.635692 6.862974 4.858826 3.969445 5.130724 37 H 6.626108 9.746399 9.768558 4.951804 7.500111 38 H 4.586277 11.770407 11.275149 6.809236 8.467697 39 H 2.674216 14.048150 13.162728 8.982605 9.873432 40 H 2.674192 13.215045 11.196257 8.583201 8.043326 41 H 4.599858 10.737633 8.880666 6.245303 6.216497 42 H 11.057489 5.194263 2.568169 4.800017 6.248291 43 H 11.346215 4.809683 3.514564 4.755879 7.299965 36 37 38 39 40 36 H 0.000000 37 H 5.560221 0.000000 38 H 6.626257 2.241105 0.000000 39 H 8.338235 4.694443 2.459324 0.000000 40 H 6.546329 6.338291 4.959187 4.301996 0.000000 41 H 4.127255 4.792630 4.296606 4.958217 2.482295 42 H 2.485810 7.482459 8.849702 10.701026 8.920945 43 H 3.242070 6.968890 8.559796 10.612599 9.504764 41 42 43 41 H 0.000000 42 H 6.565837 0.000000 43 H 7.118336 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277793 0.0637776 0.0619037 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4001001218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.002035 0.001462 -0.000977 Rot= 1.000000 -0.000029 0.000012 0.000079 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 3.44D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2913 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2139 1794. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 -0.000000748 0.000000330 2 9 0.000001162 0.000002072 0.000000415 3 9 0.000000700 0.000001502 0.000000138 4 8 0.000000769 0.000001959 -0.000002532 5 1 -0.000000025 0.000002226 0.000000145 6 7 0.000000490 0.000004307 -0.000001390 7 7 0.000001033 0.000002689 0.000000275 8 7 -0.000000915 0.000001613 0.000000106 9 7 -0.000000328 -0.000000118 -0.000000338 10 7 -0.000000070 -0.000003869 -0.000000170 11 6 0.000000630 0.000001211 0.000000517 12 6 -0.000000635 0.000000565 0.000001361 13 6 0.000000473 0.000001336 -0.000001265 14 6 -0.000001208 -0.000005363 -0.000000402 15 6 0.000001404 0.000003534 0.000001981 16 6 -0.000001343 0.000000875 -0.000001278 17 6 0.000000419 -0.000000319 -0.000001632 18 6 0.000000564 0.000002002 0.000002098 19 6 -0.000000247 0.000002628 0.000000202 20 6 -0.000000209 -0.000000137 0.000000049 21 6 0.000002478 0.000001714 -0.000000123 22 6 -0.000000251 -0.000000124 0.000000636 23 6 -0.000000641 -0.000001224 -0.000000109 24 6 -0.000000228 -0.000001407 -0.000001428 25 6 -0.000000561 -0.000001882 0.000000043 26 6 0.000000806 -0.000002669 -0.000000526 27 6 0.000000280 -0.000001544 0.000000378 28 6 -0.000000244 -0.000002436 0.000000327 29 6 -0.000000843 -0.000002203 0.000001391 30 6 -0.000001525 -0.000001437 -0.000000345 31 6 -0.000000844 -0.000003719 0.000000680 32 1 0.000000029 0.000002797 -0.000001247 33 1 0.000000492 0.000002304 0.000001126 34 1 0.000000117 0.000000726 -0.000000888 35 1 -0.000000181 0.000001246 0.000001281 36 1 -0.000000082 0.000000094 0.000001261 37 1 -0.000000381 -0.000001535 -0.000001548 38 1 -0.000000621 -0.000001663 -0.000001431 39 1 -0.000000962 -0.000002709 -0.000001015 40 1 0.000000176 -0.000002755 0.000001184 41 1 0.000000465 -0.000001473 0.000000575 42 1 -0.000000012 0.000000918 0.000001036 43 1 -0.000000103 0.000001015 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005363 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002702 RMS 0.000000687 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 DE= -1.46D-09 DEPred=-4.89D-09 R= 3.00D-01 Trust test= 3.00D-01 RLast= 5.65D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00016 0.00120 0.00241 0.00283 0.00455 Eigenvalues --- 0.00804 0.01056 0.01127 0.01424 0.01593 Eigenvalues --- 0.01669 0.01748 0.01829 0.01887 0.01940 Eigenvalues --- 0.02005 0.02080 0.02106 0.02148 0.02169 Eigenvalues --- 0.02190 0.02204 0.02213 0.02248 0.02306 Eigenvalues --- 0.02459 0.02535 0.02795 0.02824 0.02970 Eigenvalues --- 0.03104 0.03553 0.03650 0.04832 0.05421 Eigenvalues --- 0.05753 0.05906 0.06332 0.06671 0.07013 Eigenvalues --- 0.07265 0.07916 0.08871 0.09973 0.11480 Eigenvalues --- 0.12847 0.13494 0.13908 0.14624 0.15199 Eigenvalues --- 0.15459 0.15637 0.15848 0.15998 0.16056 Eigenvalues --- 0.16105 0.16969 0.17591 0.18698 0.20597 Eigenvalues --- 0.21543 0.22036 0.22078 0.22547 0.22772 Eigenvalues --- 0.23415 0.24041 0.24597 0.24615 0.24960 Eigenvalues --- 0.25341 0.25828 0.26878 0.27573 0.28116 Eigenvalues --- 0.29486 0.30205 0.30559 0.31502 0.31718 Eigenvalues --- 0.32421 0.33109 0.34028 0.34272 0.34742 Eigenvalues --- 0.35032 0.35106 0.35279 0.35421 0.35438 Eigenvalues --- 0.35491 0.35553 0.35735 0.35911 0.36047 Eigenvalues --- 0.36410 0.36611 0.37886 0.39968 0.42016 Eigenvalues --- 0.42514 0.43218 0.44270 0.45695 0.45869 Eigenvalues --- 0.47200 0.47435 0.48256 0.48815 0.49525 Eigenvalues --- 0.50767 0.50789 0.51997 0.52606 0.53196 Eigenvalues --- 0.54214 0.55801 0.56070 0.60630 0.61830 Eigenvalues --- 0.64338 0.67441 1.29252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.78476290D-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: 0.47701 0.03473 0.48827 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061186 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00001 -0.00000 -0.00001 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00001 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.04161 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94969 -0.00000 0.00001 0.00000 0.00001 2.94971 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00001 0.00000 0.00001 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00000 0.00000 2.51851 R32 2.79268 0.00000 0.00001 0.00000 0.00001 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78777 -0.00000 0.00001 -0.00000 0.00001 2.78778 R37 2.64830 -0.00000 0.00000 -0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 -0.00000 0.00000 2.64708 R39 2.61846 0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62077 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 2.04727 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00001 -0.00000 0.00001 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00001 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00001 1.92409 A16 1.88818 0.00000 0.00001 -0.00000 0.00001 1.88819 A17 1.90415 0.00000 0.00000 0.00001 0.00001 1.90415 A18 1.96315 -0.00000 -0.00000 -0.00000 -0.00001 1.96314 A19 1.87326 0.00000 0.00000 0.00000 0.00001 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A21 1.97948 0.00000 0.00001 0.00000 0.00001 1.97949 A22 2.00579 0.00000 0.00001 -0.00000 0.00001 2.00579 A23 2.00200 0.00000 0.00001 0.00000 0.00002 2.00202 A24 2.11738 -0.00000 -0.00002 -0.00000 -0.00003 2.11735 A25 2.10853 -0.00000 -0.00001 0.00000 -0.00001 2.10852 A26 2.03197 -0.00000 -0.00001 -0.00001 -0.00002 2.03196 A27 2.14729 0.00000 0.00002 0.00000 0.00002 2.14730 A28 1.94753 -0.00000 -0.00001 -0.00000 -0.00001 1.94753 A29 2.07652 0.00000 -0.00001 0.00001 -0.00001 2.07652 A30 2.10658 -0.00000 0.00002 0.00000 0.00002 2.10660 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08540 0.00000 -0.00001 0.00000 -0.00000 2.08539 A33 2.09758 0.00000 0.00001 -0.00000 0.00001 2.09759 A34 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01754 -0.00000 -0.00000 -0.00000 -0.00001 2.01753 A38 2.06528 -0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00001 -0.00000 0.00000 2.18090 A40 2.15339 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0.00001 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07915 0.00000 -0.00001 -0.00000 -0.00001 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10124 -0.00000 0.00001 0.00000 0.00001 2.10125 A63 2.07532 0.00000 -0.00001 -0.00000 -0.00001 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 0.00000 -0.00000 -0.00000 -0.00001 2.10000 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09227 0.00000 0.00000 0.00000 0.00001 2.09228 A70 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14167 0.00000 0.00001 -0.00001 0.00001 3.14168 A77 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0.01175 D91 0.00489 0.00000 -0.00006 -0.00001 -0.00007 0.00482 D92 -3.13100 -0.00000 -0.00014 -0.00002 -0.00016 -3.13116 D93 3.13648 0.00000 0.00006 0.00001 0.00007 3.13655 D94 -0.00397 -0.00000 0.00004 -0.00001 0.00003 -0.00394 D95 -0.00381 0.00000 0.00005 0.00001 0.00007 -0.00374 D96 3.13892 -0.00000 0.00003 -0.00000 0.00003 3.13895 D97 -0.00248 -0.00000 0.00002 0.00000 0.00002 -0.00246 D98 -3.14134 -0.00000 -0.00001 -0.00001 -0.00003 -3.14137 D99 3.13349 0.00000 0.00010 0.00002 0.00012 3.13361 D100 -0.00537 -0.00000 0.00007 0.00000 0.00007 -0.00530 D101 -0.00105 0.00000 0.00002 0.00000 0.00002 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13782 0.00000 0.00005 0.00002 0.00007 3.13789 D104 -0.00219 0.00000 0.00004 0.00002 0.00005 -0.00214 D105 0.00211 0.00000 -0.00002 0.00000 -0.00002 0.00209 D106 -3.14066 0.00000 -0.00001 0.00001 -0.00000 -3.14066 D107 -3.14107 0.00000 -0.00001 0.00000 -0.00000 -3.14107 D108 -0.00065 0.00000 0.00001 0.00001 0.00001 -0.00064 D109 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 D110 3.14080 0.00000 0.00001 0.00000 0.00001 3.14081 D111 -3.14006 -0.00000 -0.00003 -0.00001 -0.00004 -3.14010 D112 0.00039 0.00000 -0.00001 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003540 0.000006 NO RMS Displacement 0.000612 0.000004 NO Predicted change in Energy=-1.047853D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647383 5.300845 7.297063 2 9 0 -1.111850 7.920159 3.842871 3 9 0 3.888259 9.620389 3.883512 4 8 0 3.115645 5.624548 4.903900 5 1 0 3.257617 5.387617 3.965776 6 7 0 5.256078 7.457520 0.950148 7 7 0 4.349601 6.053473 2.457985 8 7 0 4.951277 7.088869 3.082056 9 7 0 2.054265 7.542763 8.479330 10 7 0 -0.391452 9.413717 15.446321 11 6 0 4.555630 6.320493 1.180932 12 6 0 5.483250 7.915161 2.169695 13 6 0 4.939650 7.174011 4.534457 14 6 0 3.539986 6.927127 5.063338 15 6 0 2.419457 8.005274 4.927418 16 6 0 1.063676 7.508793 4.595382 17 6 0 0.117047 8.359309 4.155049 18 6 0 0.345206 9.790691 4.256511 19 6 0 1.632748 10.179599 4.202607 20 6 0 2.658456 9.344327 4.365215 21 6 0 3.075583 7.577935 6.296632 22 6 0 2.296424 6.917850 7.364892 23 6 0 1.009516 5.522473 8.872480 24 6 0 1.323923 6.765027 9.351265 25 6 0 0.953301 7.318415 10.667586 26 6 0 0.295672 6.536191 11.626562 27 6 0 -0.053406 7.070207 12.856579 28 6 0 0.257493 8.404884 13.144086 29 6 0 0.917465 9.196019 12.197626 30 6 0 1.260875 8.651276 10.969339 31 6 0 -0.102007 8.963650 14.419335 32 1 0 4.187607 5.673175 0.398179 33 1 0 6.010911 8.819072 2.437502 34 1 0 0.834808 6.457959 4.722831 35 1 0 -0.486404 10.426501 4.555164 36 1 0 3.702655 8.372112 6.689540 37 1 0 0.445739 4.733648 9.348472 38 1 0 0.056277 5.499168 11.418308 39 1 0 -0.561855 6.461395 13.595517 40 1 0 1.155953 10.228498 12.427096 41 1 0 1.771474 9.254563 10.228377 42 1 0 5.325969 8.149059 4.820235 43 1 0 5.585096 6.392241 4.943830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138640 0.000000 3 F 5.944099 5.281432 0.000000 4 O 2.826271 4.926188 4.195815 0.000000 5 H 3.701061 5.051843 4.280285 0.977941 0.000000 6 N 7.612966 7.009450 3.892757 4.855243 4.168016 7 N 5.593309 5.935476 3.868831 2.772926 1.977177 8 N 5.646152 6.166961 2.860234 2.972019 2.558067 9 N 2.567003 5.627030 5.366712 4.194016 5.144402 10 N 9.353233 11.721337 12.331146 11.738832 12.701499 11 C 6.848697 6.462599 4.317249 4.051960 3.210990 12 C 6.916533 6.804035 2.896371 4.281160 3.816783 13 C 4.688258 6.136423 2.741153 2.421635 2.518698 14 C 3.349070 4.910727 2.960902 1.379201 1.911666 15 C 3.677670 3.695080 2.419858 2.480541 2.911940 16 C 3.537630 2.338464 3.597758 2.802880 3.115954 17 C 4.644177 1.341826 3.985736 4.126897 4.327812 18 C 5.576679 2.406865 3.566701 5.044918 5.287129 19 C 5.777380 3.573136 2.345606 4.841413 5.065509 20 C 5.095856 4.064026 1.349320 3.786285 4.021704 21 C 2.868058 4.865456 3.264232 2.399381 3.203673 22 C 1.743720 5.002559 4.685900 2.898316 3.849610 23 C 1.714039 5.962052 7.068937 4.493977 5.398878 24 C 2.543265 6.132678 6.680212 4.928490 5.885569 25 C 3.989080 7.155675 7.741880 6.384747 7.345209 26 C 4.700825 8.030089 9.076000 7.346940 8.293369 27 C 6.077133 9.115353 10.126998 8.682046 9.635370 28 C 6.764209 9.413961 10.020885 9.154232 10.116620 29 C 6.302434 8.691829 8.839129 8.413432 9.367155 30 C 4.986018 7.546582 7.619138 7.027859 7.980497 31 C 8.197759 10.675685 11.285260 10.585197 11.547813 32 H 7.361112 6.708136 5.274245 4.631737 3.697861 33 H 7.418466 7.315521 2.690485 4.966958 4.657375 34 H 2.936982 2.588791 4.475375 2.435072 2.754771 35 H 6.192205 2.679607 4.498734 6.012913 6.305190 36 H 3.745118 5.611350 3.076758 3.328993 4.064992 37 H 2.444164 6.549167 8.099195 5.260829 6.108007 38 H 4.422172 8.038219 9.404344 7.198122 8.111796 39 H 6.774816 9.876467 11.140278 9.474626 10.415050 40 H 7.130253 9.173892 8.990446 9.035222 9.972214 41 H 4.923402 7.132242 6.698650 6.582846 7.508799 42 H 5.270578 6.515608 2.260370 3.356439 3.554397 43 H 4.715340 6.956704 3.797956 2.586336 2.717171 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613859 6.142415 0.000000 10 N 15.679933 14.229043 13.668384 7.617149 0.000000 11 C 1.355256 1.320838 2.088351 7.811362 15.412429 12 C 1.322247 2.198671 1.340953 7.190835 14.595430 13 C 3.609401 2.432180 1.454941 4.901372 12.349320 14 C 4.488276 2.864718 2.437905 3.775629 11.377419 15 C 4.915804 3.692300 3.264242 3.600466 10.978717 16 C 5.555771 4.181354 4.192843 4.008425 11.112560 17 C 6.123255 5.109933 5.112252 4.808219 11.351791 18 C 6.363364 5.765126 5.467640 5.079987 11.220365 19 C 5.578237 5.239266 4.671283 5.041918 11.450112 20 C 4.687256 4.162597 3.462748 4.531734 11.493374 21 C 5.775288 4.322304 3.753787 2.410082 9.955261 22 C 7.085177 5.388916 5.041843 1.300434 8.874881 23 C 9.194620 7.251473 7.177749 2.308167 7.766587 24 C 9.301621 7.561636 7.250211 1.377877 6.863510 25 C 10.628350 8.973988 8.577690 2.459861 5.388410 26 C 11.808483 10.036441 9.746214 3.743115 4.831444 27 C 13.042382 11.338032 10.981280 4.881178 3.508999 28 C 13.212701 11.681919 11.180696 5.072632 2.595989 29 C 12.179971 10.794246 10.188491 4.225080 3.509226 30 C 10.852229 9.419763 8.847000 2.838734 4.832688 31 C 14.573829 13.090448 12.553262 6.477044 1.158032 32 H 2.151787 2.100874 3.128990 8.564549 16.168055 33 H 2.153095 3.226284 2.128821 7.334010 14.511142 34 H 5.897447 4.200822 4.476104 4.095749 11.190776 35 H 7.401830 6.848976 6.548146 5.492724 10.938557 36 H 6.015831 4.868334 4.027371 2.570672 9.722544 37 H 10.054386 8.028753 8.069381 3.351700 7.732250 38 H 11.851389 9.951244 9.797003 4.099491 5.634629 39 H 13.955141 12.179220 11.887860 5.847120 3.488656 40 H 12.498387 11.270022 10.563690 4.858498 3.489133 41 H 10.072604 8.790489 8.116112 2.463615 5.650710 42 H 3.932007 3.305298 2.070184 4.945767 12.132682 43 H 4.146392 2.796540 2.086437 5.127399 12.455952 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058647 3.622934 1.516485 0.000000 15 C 4.630106 4.123103 2.682684 1.560917 0.000000 16 C 5.026357 5.057838 3.890882 2.586393 1.481514 17 C 5.718668 5.738905 4.980601 3.820032 2.454177 18 C 6.263317 5.854222 5.294638 4.365501 2.817863 19 C 5.706703 4.907828 4.480992 3.867427 2.423211 20 C 4.783566 3.852569 3.153215 2.665957 1.471820 21 C 5.471937 4.789801 2.596760 1.469774 1.577298 22 C 6.610765 6.175804 3.881189 2.616044 2.671874 23 C 8.507154 8.406341 6.082102 4.783920 4.869881 24 C 8.797493 8.378410 6.036753 4.829444 4.723222 25 C 10.196530 9.648351 7.316221 6.184791 5.964136 26 C 11.282949 10.874045 8.501252 7.331733 7.179637 27 C 12.574817 12.065571 9.705622 8.582980 8.358290 28 C 12.881604 12.164934 9.877416 8.846299 8.505728 29 C 11.952926 11.092628 8.887668 7.932437 7.518629 30 C 10.587770 9.787954 7.558002 6.561088 6.185825 31 C 14.280588 13.503633 11.239748 10.244326 9.867763 32 H 1.080353 3.137430 4.463953 4.873963 5.392499 33 H 3.152731 1.080371 2.872464 4.071848 4.445278 34 H 5.138916 5.499996 4.171084 2.766596 2.224219 35 H 7.325766 6.901743 6.326230 5.358701 3.800650 36 H 5.939821 4.879377 2.758620 2.181508 2.210484 37 H 9.279978 9.329168 7.023201 5.722595 5.843357 38 H 11.212609 10.992083 8.604640 7.386537 7.348254 39 H 13.428717 13.007926 10.624367 9.478401 9.295576 40 H 12.381701 11.370633 9.270383 8.414725 7.923657 41 H 9.910426 8.972938 6.840084 5.934831 5.484594 42 H 4.145070 2.665484 1.087028 2.177602 2.912039 43 H 3.901840 3.166304 1.093320 2.117276 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442434 2.733713 2.358428 1.332741 0.000000 21 C 2.635678 3.734951 4.063661 3.638045 2.650379 22 C 3.088538 4.138910 4.660740 4.591244 3.875167 23 C 4.716139 5.576584 6.321880 6.624572 6.135226 24 C 4.820720 5.567670 6.005751 6.185738 5.770135 25 C 6.076190 6.648001 6.898102 7.102392 6.836062 26 C 7.139557 7.692800 8.056790 8.377189 8.136063 27 C 8.347910 8.798151 9.028903 9.348940 9.199407 28 C 8.633264 8.990249 8.995395 9.219055 9.149631 29 C 7.788596 8.125503 7.983885 8.086989 8.024943 30 C 6.478539 6.915789 6.870136 6.947138 6.785867 31 C 9.999274 10.284395 10.206223 10.434052 10.433139 32 H 5.544813 6.156204 6.826765 6.427195 5.617209 33 H 5.554135 6.156216 6.029350 4.912733 3.902683 34 H 1.082994 2.110139 3.400628 3.841607 3.432885 35 H 3.304147 2.190326 1.088587 2.162420 3.331265 36 H 3.477790 4.390944 4.382290 3.706260 2.727277 37 H 5.538514 6.342325 7.177176 7.585994 7.140541 38 H 7.183714 7.806345 8.354159 8.744028 8.444092 39 H 9.205532 9.653260 9.956104 10.337702 10.192162 40 H 8.291023 8.544002 8.222375 8.238443 8.248224 41 H 5.939639 6.357981 6.163185 6.097937 5.930552 42 H 4.315974 5.255430 5.274537 4.259629 2.958265 43 H 4.670261 5.864391 6.283178 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424052 0.000000 24 C 3.613850 2.216932 1.368220 0.000000 25 C 4.865867 3.587787 2.539876 1.475229 0.000000 26 C 6.100925 4.723399 3.020292 2.507318 1.401423 27 C 7.285689 5.975244 4.404354 3.778545 2.422140 28 C 7.450711 6.306155 5.207730 4.267540 2.792421 29 C 6.488251 5.517871 4.955806 3.765196 2.422335 30 C 5.126345 4.131484 3.774838 2.485975 1.400776 31 C 8.831511 7.726767 6.621539 5.705485 4.230378 32 H 6.297338 7.325359 9.051892 9.463117 10.891660 33 H 5.004944 6.456876 8.791500 8.601575 9.775770 34 H 2.958424 3.054228 4.257375 4.664325 6.007873 35 H 4.882089 5.286713 6.702722 6.299703 7.006757 36 H 1.085501 2.132713 4.487612 3.914826 4.949148 37 H 4.931508 3.482867 1.080120 2.213078 2.945963 38 H 6.298336 4.843665 2.718538 2.735322 2.162844 39 H 8.231120 6.870138 5.065359 4.654248 3.406312 40 H 6.949320 6.155240 5.899442 4.635147 3.406689 41 H 4.468825 3.733008 4.043208 2.677204 2.147320 42 H 2.751394 4.143585 6.476991 6.201786 7.348585 43 H 3.087653 4.117423 6.093169 6.141827 7.421098 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721598 2.455543 1.437957 2.455465 3.722566 32 H 11.915055 13.234411 13.614925 12.740927 11.365925 33 H 11.059581 12.181612 12.161592 11.015685 9.766435 34 H 6.925192 8.204977 8.662641 7.960928 6.634081 35 H 8.108688 8.964691 8.854936 7.867157 6.880846 36 H 6.273143 7.337256 7.316514 6.226967 4.935271 37 H 2.908844 4.244463 5.283947 5.315351 4.317344 38 H 1.084479 2.132796 3.385555 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084227 2.150278 41 H 3.394476 3.874152 3.393443 2.147255 1.083371 42 H 8.615760 9.730593 9.748917 8.657767 7.388416 43 H 8.523944 9.739812 9.983901 9.070033 7.752991 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451878 4.168926 0.000000 34 H 10.058743 5.528088 6.131038 0.000000 35 H 9.979457 7.856273 7.020216 4.186053 0.000000 36 H 8.635688 6.862993 4.858771 3.969442 5.130720 37 H 6.626205 9.746386 9.768487 4.951886 7.500217 38 H 4.586268 11.770361 11.275385 6.808436 8.466159 39 H 2.674213 14.048075 13.162872 8.981940 9.871967 40 H 2.674196 13.215020 11.195941 8.583462 8.043871 41 H 4.599858 10.737636 8.880327 6.245749 6.217458 42 H 11.057541 5.194271 2.568167 4.799982 6.248254 43 H 11.346386 4.809675 3.514614 4.755880 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626546 2.240964 0.000000 39 H 8.338429 4.694438 2.459310 0.000000 40 H 6.546099 6.338431 4.959184 4.301993 0.000000 41 H 4.126929 4.792753 4.296607 4.958211 2.482294 42 H 2.485800 7.482420 8.850205 10.701414 8.920619 43 H 3.242063 6.968844 8.560623 10.613269 9.504391 41 42 43 41 H 0.000000 42 H 6.565407 0.000000 43 H 7.117796 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637784 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054996478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000956 -0.000668 0.000453 Rot= 1.000000 0.000014 -0.000004 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2483. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2464 2396. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000287 -0.000001235 2 9 0.000000238 0.000001426 -0.000000175 3 9 0.000000707 0.000000997 0.000000976 4 8 0.000000339 0.000000256 -0.000000844 5 1 0.000000188 0.000000998 -0.000000581 6 7 0.000000366 0.000002408 0.000000733 7 7 -0.000000183 0.000001125 -0.000000896 8 7 0.000000720 0.000001872 0.000000221 9 7 -0.000000015 -0.000000455 0.000000181 10 7 -0.000000783 -0.000003510 0.000000974 11 6 0.000000834 0.000002752 -0.000000504 12 6 0.000000391 0.000002592 -0.000000757 13 6 -0.000000267 0.000000938 0.000000445 14 6 0.000000039 0.000002186 -0.000000089 15 6 -0.000000320 0.000001049 -0.000000106 16 6 0.000000412 0.000001335 0.000000054 17 6 0.000000123 0.000001295 0.000000612 18 6 -0.000000146 0.000001723 0.000000609 19 6 0.000000156 0.000000915 0.000001096 20 6 0.000000223 0.000000675 0.000001192 21 6 0.000000074 -0.000000289 -0.000000420 22 6 -0.000000086 -0.000000114 -0.000000538 23 6 -0.000000281 -0.000001124 -0.000000722 24 6 -0.000000420 -0.000000796 -0.000000431 25 6 -0.000000479 -0.000001529 -0.000000296 26 6 -0.000000687 -0.000002236 -0.000000934 27 6 -0.000001047 -0.000002481 -0.000000126 28 6 -0.000000350 -0.000002906 0.000000183 29 6 -0.000000177 -0.000001906 0.000000390 30 6 0.000000327 -0.000002046 0.000000835 31 6 0.000000008 -0.000003506 -0.000000010 32 1 0.000000241 0.000002909 -0.000000349 33 1 0.000000291 0.000001639 0.000001053 34 1 0.000000171 0.000001261 -0.000000438 35 1 0.000000426 0.000000706 0.000001132 36 1 0.000000146 0.000000005 0.000000365 37 1 -0.000000355 -0.000001174 -0.000001436 38 1 -0.000000042 -0.000001794 -0.000000951 39 1 -0.000000254 -0.000002851 -0.000000630 40 1 -0.000000428 -0.000002457 0.000001050 41 1 -0.000000199 -0.000001185 0.000000589 42 1 0.000000372 0.000000812 0.000000335 43 1 -0.000000152 0.000000775 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000819 RMS 0.000000215 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 131 145 146 153 155 169 173 178 179 181 185 187 188 190 192 197 158 198 199 200 201 204 205 206 207 208 DE= -1.00D-09 DEPred=-1.05D-09 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00012 0.00106 0.00211 0.00280 0.00457 Eigenvalues --- 0.00938 0.01018 0.01149 0.01449 0.01571 Eigenvalues --- 0.01714 0.01787 0.01830 0.01871 0.01917 Eigenvalues --- 0.02019 0.02066 0.02113 0.02141 0.02163 Eigenvalues --- 0.02189 0.02198 0.02226 0.02243 0.02313 Eigenvalues --- 0.02483 0.02529 0.02611 0.02808 0.02915 Eigenvalues --- 0.03226 0.03401 0.03816 0.04928 0.05389 Eigenvalues --- 0.05592 0.05888 0.06338 0.06558 0.06994 Eigenvalues --- 0.07359 0.07858 0.08873 0.10143 0.11753 Eigenvalues --- 0.12760 0.13650 0.13978 0.14635 0.15194 Eigenvalues --- 0.15366 0.15639 0.15883 0.15994 0.16012 Eigenvalues --- 0.16176 0.16966 0.17894 0.18683 0.20385 Eigenvalues --- 0.21088 0.21962 0.22109 0.22577 0.22636 Eigenvalues --- 0.23199 0.24160 0.24383 0.24608 0.25023 Eigenvalues --- 0.25162 0.25705 0.26910 0.27648 0.28433 Eigenvalues --- 0.29518 0.30150 0.30338 0.31215 0.31859 Eigenvalues --- 0.32455 0.33008 0.34197 0.34369 0.34773 Eigenvalues --- 0.34971 0.35124 0.35215 0.35412 0.35437 Eigenvalues --- 0.35467 0.35540 0.35622 0.35917 0.36113 Eigenvalues --- 0.36418 0.36538 0.37951 0.40144 0.42061 Eigenvalues --- 0.42535 0.43525 0.43826 0.45642 0.45869 Eigenvalues --- 0.46816 0.47516 0.47599 0.48278 0.49711 Eigenvalues --- 0.49894 0.50576 0.51118 0.52286 0.53353 Eigenvalues --- 0.54057 0.55880 0.56127 0.60492 0.62326 Eigenvalues --- 0.64106 0.66679 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.66163825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34487 -0.34487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020833 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53569 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60631 0.00000 -0.00000 0.00001 0.00001 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49869 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.86574 -0.00000 0.00000 -0.00001 -0.00001 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06607 R21 2.94971 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00001 -0.00001 2.77746 R23 2.79965 -0.00000 0.00000 -0.00001 -0.00001 2.79965 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 -0.00000 -0.00000 0.00001 0.00001 2.98067 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 -0.00001 -0.00001 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00001 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00001 0.00001 2.51852 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 0.00000 0.00000 2.58557 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 0.00000 0.00000 2.71735 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 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87030 0.00000 -0.00000 0.00001 0.00001 1.87031 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79499 -0.00000 0.00000 -0.00001 -0.00001 1.79498 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00001 -0.00000 2.27352 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00001 0.00001 1.99860 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00001 -0.00001 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 0.00001 0.00001 2.21696 A14 2.14201 -0.00000 -0.00000 -0.00001 -0.00001 2.14200 A15 1.92409 0.00000 -0.00000 0.00001 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00001 -0.00001 1.90414 A18 1.96314 -0.00000 -0.00000 0.00002 0.00002 1.96316 A19 1.87327 -0.00000 0.00000 -0.00002 -0.00001 1.87326 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 -0.00002 -0.00002 1.97947 A22 2.00579 0.00000 0.00000 0.00000 0.00001 2.00580 A23 2.00202 -0.00000 0.00001 -0.00000 0.00000 2.00202 A24 2.11735 0.00000 -0.00001 0.00002 0.00001 2.11737 A25 2.10852 0.00000 -0.00000 0.00000 -0.00000 2.10852 A26 2.03196 0.00000 -0.00001 0.00001 0.00001 2.03196 A27 2.14730 -0.00000 0.00001 -0.00001 -0.00001 2.14730 A28 1.94753 0.00000 -0.00000 0.00001 0.00001 1.94753 A29 2.07652 -0.00000 -0.00000 -0.00001 -0.00001 2.07651 A30 2.10660 0.00000 0.00001 -0.00001 0.00000 2.10660 A31 2.10010 0.00000 -0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 -0.00000 2.10967 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 0.00000 0.00000 2.01753 A38 2.06528 -0.00000 0.00000 -0.00001 -0.00001 2.06528 A39 2.18090 0.00000 0.00000 -0.00000 0.00000 2.18090 A40 2.15339 0.00000 -0.00000 -0.00000 -0.00000 2.15339 A41 2.06066 -0.00000 0.00000 -0.00001 -0.00000 2.06065 A42 2.12901 0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 -0.00000 0.00001 0.00001 2.08499 A44 2.18385 0.00000 -0.00000 0.00001 0.00000 2.18385 A45 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 -0.00000 -0.00001 -0.00001 -0.00002 2.12842 A47 1.93509 -0.00000 0.00000 -0.00001 -0.00001 1.93509 A48 1.94949 0.00000 0.00000 0.00001 0.00001 1.94950 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09787 -0.00000 0.00000 -0.00001 -0.00001 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10001 -0.00000 -0.00001 -0.00001 -0.00001 2.10000 A54 2.25102 0.00000 0.00001 0.00001 0.00002 2.25104 A55 1.99650 0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 -0.00001 -0.00001 2.07838 A57 2.20828 0.00000 0.00001 0.00000 0.00001 2.20829 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11659 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 0.00000 -0.00000 0.00000 2.10661 A62 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A63 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10000 0.00000 -0.00000 0.00001 0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10617 -0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 0.00000 0.00001 0.00001 3.14169 A77 3.14163 -0.00000 0.00000 -0.00001 -0.00000 3.14163 D1 0.00861 0.00000 -0.00000 -0.00001 -0.00001 0.00860 D2 3.13765 0.00000 -0.00001 0.00000 -0.00000 3.13765 D3 -0.00906 -0.00000 0.00001 0.00001 0.00001 -0.00904 D4 3.13169 -0.00000 0.00004 -0.00001 0.00003 3.13172 D5 -0.89806 -0.00000 0.00002 -0.00001 0.00000 -0.89805 D6 1.64437 0.00000 0.00001 0.00000 0.00001 1.64438 D7 2.86392 0.00000 0.00001 0.00001 0.00002 2.86394 D8 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00001 -0.00001 3.13456 D10 0.00551 0.00000 -0.00000 0.00000 -0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00001 -0.00001 -3.13135 D12 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 0.00000 -0.00001 -0.00002 -0.00002 3.13371 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13622 D16 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13426 0.00000 -0.00000 0.00001 0.00001 3.13427 D18 -3.13699 -0.00000 0.00001 0.00002 0.00003 -3.13697 D19 0.00010 0.00000 0.00001 0.00003 0.00003 0.00013 D20 -0.82764 0.00000 -0.00003 0.00003 0.00000 -0.82763 D21 -2.98091 -0.00000 -0.00002 -0.00000 -0.00002 -2.98093 D22 1.22531 0.00000 -0.00002 0.00001 -0.00002 1.22529 D23 2.30586 0.00000 -0.00003 0.00001 -0.00002 2.30583 D24 0.15259 -0.00000 -0.00003 -0.00002 -0.00005 0.15254 D25 -1.92438 0.00000 -0.00003 -0.00001 -0.00004 -1.92443 D26 -0.00557 -0.00000 -0.00001 0.00001 0.00000 -0.00557 D27 -3.13536 -0.00000 -0.00000 -0.00000 -0.00001 -3.13537 D28 -0.00170 0.00000 0.00001 -0.00000 0.00001 -0.00169 D29 -3.13783 -0.00000 -0.00001 -0.00003 -0.00003 -3.13787 D30 1.20780 0.00000 -0.00001 0.00005 0.00004 1.20784 D31 -1.29198 0.00000 -0.00000 0.00004 0.00004 -1.29195 D32 -2.59606 0.00000 0.00000 0.00002 0.00002 -2.59604 D33 -2.96640 0.00000 -0.00001 0.00007 0.00006 -2.96634 D34 0.81700 0.00000 -0.00001 0.00006 0.00005 0.81706 D35 -0.48707 -0.00000 0.00000 0.00004 0.00004 -0.48703 D36 -0.86413 0.00000 -0.00001 0.00008 0.00006 -0.86407 D37 2.91928 0.00000 -0.00001 0.00006 0.00006 2.91933 D38 1.61520 -0.00000 0.00000 0.00004 0.00004 1.61524 D39 -0.03992 0.00000 0.00001 0.00001 0.00002 -0.03990 D40 -2.56012 0.00000 0.00001 -0.00001 0.00000 -2.56011 D41 2.45095 0.00000 0.00000 0.00002 0.00002 2.45097 D42 -0.06924 0.00000 0.00001 -0.00000 0.00000 -0.06924 D43 0.07406 -0.00000 -0.00001 -0.00003 -0.00004 0.07403 D44 2.66947 -0.00000 -0.00000 0.00001 0.00001 2.66947 D45 -2.39735 -0.00000 -0.00002 0.00001 -0.00001 -2.39736 D46 0.19805 -0.00000 -0.00001 0.00004 0.00003 0.19808 D47 -2.87008 0.00000 -0.00000 0.00002 0.00001 -2.87007 D48 0.28659 0.00000 -0.00000 0.00002 0.00002 0.28661 D49 -0.28107 -0.00000 -0.00001 0.00003 0.00002 -0.28105 D50 2.87560 0.00000 -0.00001 0.00003 0.00003 2.87563 D51 2.29942 0.00000 0.00000 0.00002 0.00002 2.29944 D52 -0.82710 0.00000 -0.00000 0.00002 0.00002 -0.82707 D53 0.06214 0.00000 0.00000 -0.00001 -0.00001 0.06213 D54 3.06654 0.00000 0.00000 -0.00002 -0.00002 3.06652 D55 -2.48425 -0.00000 0.00001 -0.00004 -0.00002 -2.48427 D56 0.52014 -0.00000 0.00001 -0.00005 -0.00004 0.52011 D57 1.22943 -0.00000 0.00001 -0.00003 -0.00002 1.22941 D58 -2.04937 -0.00000 0.00001 -0.00004 -0.00003 -2.04939 D59 -0.20650 0.00000 -0.00001 0.00001 0.00000 -0.20650 D60 -2.55851 0.00000 -0.00000 0.00002 0.00002 -2.55849 D61 2.32194 0.00000 -0.00000 0.00000 -0.00000 2.32194 D62 -0.03007 0.00000 0.00000 0.00002 0.00002 -0.03005 D63 3.13396 -0.00000 0.00000 -0.00002 -0.00001 3.13395 D64 -0.21001 0.00000 -0.00000 0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 0.00000 -0.00002 -0.00002 -0.02283 D66 2.91640 -0.00000 -0.00000 -0.00000 -0.00001 2.91639 D67 -2.83375 -0.00000 0.00000 -0.00001 -0.00000 -2.83375 D68 0.50800 0.00000 0.00000 0.00001 0.00001 0.50801 D69 0.50609 -0.00000 0.00001 -0.00002 -0.00001 0.50608 D70 -2.43534 -0.00000 0.00000 -0.00001 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00001 0.00001 0.00000 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00001 -0.00001 2.65604 D73 2.74673 0.00000 -0.00001 0.00002 0.00001 2.74674 D74 -0.25210 0.00000 -0.00000 0.00003 0.00003 -0.25207 D75 -0.11268 -0.00000 0.00009 0.00003 0.00012 -0.11256 D76 3.01567 -0.00000 0.00008 0.00004 0.00013 3.01580 D77 1.20688 0.00000 0.00009 0.00002 0.00011 1.20699 D78 -1.94795 0.00000 0.00008 0.00003 0.00011 -1.94784 D79 -2.72998 -0.00000 0.00008 -0.00000 0.00008 -2.72990 D80 0.39837 -0.00000 0.00008 0.00001 0.00009 0.39846 D81 0.00814 0.00000 -0.00001 -0.00000 -0.00002 0.00813 D82 -3.13939 0.00000 0.00001 0.00002 0.00003 -3.13936 D83 -3.13251 -0.00000 -0.00005 0.00001 -0.00004 -3.13255 D84 0.00314 0.00000 -0.00003 0.00003 0.00001 0.00315 D85 -3.06036 0.00000 -0.00038 0.00003 -0.00035 -3.06071 D86 0.08256 -0.00000 -0.00038 0.00000 -0.00037 0.08218 D87 0.08742 -0.00000 -0.00040 0.00000 -0.00040 0.08703 D88 -3.05284 -0.00000 -0.00040 -0.00002 -0.00042 -3.05327 D89 -3.13545 -0.00000 -0.00002 -0.00003 -0.00005 -3.13550 D90 0.01175 0.00000 -0.00006 -0.00000 -0.00006 0.01169 D91 0.00482 0.00000 -0.00002 -0.00000 -0.00002 0.00480 D92 -3.13116 0.00000 -0.00006 0.00002 -0.00003 -3.13120 D93 3.13655 0.00000 0.00002 0.00002 0.00004 3.13659 D94 -0.00394 0.00000 0.00001 0.00003 0.00004 -0.00390 D95 -0.00374 -0.00000 0.00002 -0.00001 0.00002 -0.00373 D96 3.13895 0.00000 0.00001 0.00001 0.00002 3.13897 D97 -0.00246 -0.00000 0.00001 -0.00000 0.00001 -0.00245 D98 -3.14137 0.00000 -0.00001 0.00002 0.00001 -3.14135 D99 3.13361 -0.00000 0.00004 -0.00002 0.00002 3.13363 D100 -0.00530 -0.00000 0.00002 -0.00000 0.00002 -0.00528 D101 -0.00103 0.00000 0.00001 0.00001 0.00002 -0.00101 D102 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14104 D103 3.13789 -0.00000 0.00002 -0.00001 0.00001 3.13790 D104 -0.00214 -0.00000 0.00002 -0.00001 0.00001 -0.00213 D105 0.00209 -0.00000 -0.00001 -0.00002 -0.00002 0.00207 D106 -3.14066 -0.00000 -0.00000 -0.00001 -0.00001 -3.14068 D107 -3.14107 -0.00000 -0.00000 -0.00002 -0.00002 -3.14109 D108 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00065 D109 0.00033 0.00000 -0.00001 0.00001 0.00000 0.00034 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 -0.00001 0.00001 -0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001188 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-1.452181D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647628 5.300722 7.297156 2 9 0 -1.111877 7.919975 3.843015 3 9 0 3.888189 9.620371 3.883514 4 8 0 3.115741 5.624514 4.903909 5 1 0 3.257704 5.387578 3.965790 6 7 0 5.255980 7.457702 0.950128 7 7 0 4.349587 6.053562 2.457935 8 7 0 4.951269 7.088941 3.082028 9 7 0 2.054253 7.542748 8.479306 10 7 0 -0.391446 9.413836 15.446246 11 6 0 4.555561 6.320652 1.180887 12 6 0 5.483191 7.915288 2.169688 13 6 0 4.939675 7.174033 4.534432 14 6 0 3.540031 6.927113 5.063340 15 6 0 2.419459 8.005218 4.927449 16 6 0 1.063684 7.508696 4.595473 17 6 0 0.117015 8.359174 4.155153 18 6 0 0.345132 9.790563 4.256572 19 6 0 1.632662 10.179512 4.202630 20 6 0 2.658401 9.344274 4.365239 21 6 0 3.075644 7.577897 6.296648 22 6 0 2.296513 6.917792 7.364916 23 6 0 1.009692 5.522376 8.872543 24 6 0 1.323953 6.764995 9.351261 25 6 0 0.953271 7.318425 10.667549 26 6 0 0.295313 6.536329 11.626405 27 6 0 -0.053762 7.070374 12.856412 28 6 0 0.257463 8.404951 13.144023 29 6 0 0.917740 9.195966 12.197676 30 6 0 1.261151 8.651193 10.969401 31 6 0 -0.102019 8.963740 14.419269 32 1 0 4.187506 5.673369 0.398121 33 1 0 6.010851 8.819191 2.437526 34 1 0 0.834849 6.457860 4.722959 35 1 0 -0.486489 10.426349 4.555236 36 1 0 3.702689 8.372104 6.689537 37 1 0 0.446004 4.733503 9.348561 38 1 0 0.055649 5.499388 11.418063 39 1 0 -0.562455 6.461661 13.595263 40 1 0 1.156469 10.228372 12.427226 41 1 0 1.771989 9.254388 10.228527 42 1 0 5.326013 8.149067 4.820234 43 1 0 5.585125 6.392241 4.943753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138720 0.000000 3 F 5.944109 5.281443 0.000000 4 O 2.826275 4.926195 4.195802 0.000000 5 H 3.701066 5.051866 4.280282 0.977936 0.000000 6 N 7.612985 7.009429 3.892653 4.855264 4.168062 7 N 5.593336 5.935447 3.868758 2.772949 1.977212 8 N 5.646156 6.166965 2.860185 2.972029 2.558092 9 N 2.567003 5.626889 5.366669 4.194025 5.144403 10 N 9.353246 11.721162 12.331047 11.738833 12.701493 11 C 6.848728 6.462555 4.317143 4.051985 3.211035 12 C 6.916534 6.804041 2.896298 4.281172 3.816818 13 C 4.688232 6.136430 2.741147 2.421623 2.518690 14 C 3.349071 4.910724 2.960885 1.379204 1.911672 15 C 3.677707 3.695078 2.419853 2.480547 2.911954 16 C 3.537687 2.338463 3.597761 2.802894 3.115986 17 C 4.644253 1.341828 3.985744 4.126906 4.327836 18 C 5.576766 2.406867 3.566705 5.044927 5.287146 19 C 5.777449 3.573139 2.345608 4.841418 5.065520 20 C 5.095892 4.064030 1.349320 3.786283 4.021711 21 C 2.868061 4.865456 3.264222 2.399382 3.203675 22 C 1.743720 5.002527 4.685885 2.898320 3.849610 23 C 1.714041 5.962020 7.068926 4.493988 5.398884 24 C 2.543267 6.132538 6.680175 4.928503 5.885573 25 C 3.989086 7.155485 7.741823 6.384760 7.345213 26 C 4.700837 8.029684 9.075925 7.346983 8.293395 27 C 6.077148 9.114975 10.126913 8.682083 9.635391 28 C 6.764218 9.413769 10.020800 9.154237 10.116617 29 C 6.302440 8.691827 8.839059 8.413413 9.367133 30 C 4.986020 7.546610 7.619083 7.027836 7.980474 31 C 8.197771 10.675505 11.285169 10.585201 11.547808 32 H 7.361150 6.708054 5.274124 4.631759 3.697901 33 H 7.418446 7.315548 2.690440 4.966957 4.657400 34 H 2.937017 2.588788 4.475380 2.435093 2.754820 35 H 6.192304 2.679604 4.498735 6.012924 6.305207 36 H 3.745112 5.611342 3.076743 3.328997 4.064997 37 H 2.444157 6.549171 8.099189 5.260830 6.108003 38 H 4.422187 8.037643 9.404269 7.198196 8.111845 39 H 6.774835 9.875975 11.140186 9.474680 10.415085 40 H 7.130258 9.174027 8.990382 9.035184 9.972179 41 H 4.923400 7.132468 6.698614 6.582796 7.508757 42 H 5.270553 6.515664 2.260425 3.356437 3.554405 43 H 4.715274 6.956682 3.797963 2.586281 2.717102 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182104 6.613860 6.142414 0.000000 10 N 15.679839 14.229022 13.668344 7.617130 0.000000 11 C 1.355256 1.320839 2.088347 7.811337 15.412370 12 C 1.322247 2.198675 1.340954 7.190806 14.595343 13 C 3.609398 2.432180 1.454940 4.901393 12.349303 14 C 4.488264 2.864717 2.437904 3.775629 11.377392 15 C 4.915761 3.692269 3.264231 3.600409 10.978638 16 C 5.555762 4.181345 4.192855 4.008310 11.112436 17 C 6.123218 5.109898 5.112250 4.808091 11.351635 18 C 6.363273 5.765061 5.467615 5.079887 11.220218 19 C 5.578123 5.239190 4.671246 5.041847 11.449986 20 C 4.687169 4.162535 3.462715 4.531671 11.493265 21 C 5.775256 4.322296 3.753775 2.410077 9.955227 22 C 7.085157 5.388921 5.041840 1.300433 8.874867 23 C 9.194624 7.251500 7.177758 2.308169 7.766610 24 C 9.301598 7.561649 7.250217 1.377877 6.863512 25 C 10.628310 8.973996 8.577690 2.459855 5.388410 26 C 11.808473 10.036485 9.746264 3.743124 4.831447 27 C 13.042354 11.338065 10.981314 4.881180 3.509001 28 C 13.212628 11.681908 11.180672 5.072616 2.595990 29 C 12.179870 10.794203 10.188422 4.225052 3.509223 30 C 10.852139 9.419722 8.846934 2.838702 4.832686 31 C 14.573745 13.090433 12.553231 6.477027 1.158032 32 H 2.151788 2.100869 3.128983 8.564514 16.167992 33 H 2.153099 3.226286 2.128817 7.333968 14.511024 34 H 5.897486 4.200854 4.476140 4.095616 11.190643 35 H 7.401730 6.848910 6.548118 5.492618 10.938388 36 H 6.015784 4.868323 4.027353 2.570690 9.722506 37 H 10.054393 8.028776 8.069383 3.351706 7.732309 38 H 11.851418 9.951326 9.797104 4.099515 5.634630 39 H 13.955132 12.179276 11.887923 5.847129 3.488657 40 H 12.498255 11.269951 10.563581 4.858462 3.489126 41 H 10.072485 8.790415 8.115998 2.463565 5.650706 42 H 3.931998 3.305299 2.070183 4.945791 12.132648 43 H 4.146394 2.796524 2.086428 5.127462 12.455996 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481676 2.537101 0.000000 14 C 4.058637 3.622925 1.516482 0.000000 15 C 4.630056 4.123080 2.682689 1.560915 0.000000 16 C 5.026336 5.057846 3.890891 2.586394 1.481509 17 C 5.718612 5.738899 4.980609 3.820031 2.454175 18 C 6.263213 5.854178 5.294645 4.365501 2.817866 19 C 5.706582 4.907764 4.480998 3.867425 2.423215 20 C 4.783472 3.852516 3.153218 2.665948 1.471817 21 C 5.471913 4.789772 2.596753 1.469770 1.577303 22 C 6.610755 6.175785 3.881186 2.616042 2.671863 23 C 8.507173 8.406337 6.082101 4.783924 4.869878 24 C 8.797485 8.378391 6.036771 4.829447 4.723177 25 C 10.196509 9.648319 7.316242 6.184789 5.964070 26 C 11.282955 10.874056 8.501344 7.331762 7.179529 27 C 12.574810 12.065563 9.705696 8.582998 8.358182 28 C 12.881559 12.164869 9.877415 8.846282 8.505651 29 C 11.952858 11.092521 8.887603 7.932393 7.518593 30 C 10.587708 9.787856 7.557934 6.561044 6.185801 31 C 14.280536 13.503557 11.239739 10.244305 9.867687 32 H 1.080353 3.137427 4.463946 4.873947 5.392432 33 H 3.152730 1.080371 2.872451 4.071830 4.445263 34 H 5.138949 5.500035 4.171096 2.766599 2.224213 35 H 7.325657 6.901692 6.326235 5.358701 3.800652 36 H 5.939787 4.879334 2.758620 2.181507 2.210483 37 H 9.280001 9.329161 7.023184 5.722592 5.843362 38 H 11.212647 10.992144 8.604797 7.386598 7.348118 39 H 13.428726 13.007945 10.624480 9.478436 9.295449 40 H 12.381609 11.370486 9.270266 8.414659 7.923648 41 H 9.910341 8.972798 6.839944 5.934757 5.484621 42 H 4.145062 2.665474 1.087029 2.177614 2.912086 43 H 3.901831 3.166307 1.093320 2.117262 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416214 1.452997 0.000000 19 C 2.758862 2.369192 1.346077 0.000000 20 C 2.442433 2.733716 2.358431 1.332744 0.000000 21 C 2.635672 3.734953 4.063680 3.638064 2.650381 22 C 3.088502 4.138885 4.660741 4.591249 3.875157 23 C 4.716111 5.576563 6.321886 6.624582 6.135221 24 C 4.820617 5.567552 6.005665 6.185680 5.770082 25 C 6.076059 6.647840 6.897965 7.102293 6.835982 26 C 7.139320 7.692473 8.056485 8.376975 8.135924 27 C 8.347690 8.797845 9.028610 9.348728 9.199265 28 C 8.633132 8.990083 8.995243 9.218934 9.149529 29 C 7.788560 8.125488 7.983893 8.086979 8.024897 30 C 6.478522 6.915800 6.870177 6.947155 6.785840 31 C 9.999148 10.284237 10.206076 10.433931 10.433036 32 H 5.544769 6.156114 6.826622 6.427040 5.617092 33 H 5.554151 6.156229 6.029334 4.912699 3.902654 34 H 1.082994 2.110138 3.400626 3.841607 3.432884 35 H 3.304142 2.190319 1.088585 2.162420 3.331264 36 H 3.477776 4.390937 4.382298 3.706271 2.727272 37 H 5.538508 6.342335 7.177213 7.586026 7.140547 38 H 7.183396 7.805894 8.353738 8.743740 8.443920 39 H 9.205260 9.652870 9.955724 10.337432 10.191993 40 H 8.291055 8.544094 8.222501 8.238514 8.248216 41 H 5.939733 6.358161 6.163412 6.098089 5.930594 42 H 4.316022 5.255487 5.274600 4.259694 2.958326 43 H 4.670246 5.864379 6.283179 5.524007 4.197010 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613847 2.216932 1.368222 0.000000 25 C 4.865857 3.587783 2.539886 1.475230 0.000000 26 C 6.100935 4.723410 3.020297 2.507322 1.401423 27 C 7.285690 5.975250 4.404367 3.778550 2.422141 28 C 7.450685 6.306143 5.207747 4.267540 2.792420 29 C 6.488207 5.517849 4.955828 3.765197 2.422336 30 C 5.126302 4.131460 3.774856 2.485973 1.400776 31 C 8.831482 7.726755 6.621560 5.705487 4.230378 32 H 6.297307 7.325345 9.051913 9.463102 10.891631 33 H 5.004905 6.456841 8.791474 8.601538 9.775719 34 H 2.958402 3.054167 4.257316 4.664197 6.007724 35 H 4.882109 5.286716 6.702734 6.299609 7.006602 36 H 1.085501 2.132719 4.487616 3.914839 4.949153 37 H 4.931507 3.482866 1.080120 2.213089 2.945993 38 H 6.298370 4.843691 2.718529 2.735329 2.162843 39 H 8.231131 6.870151 5.065371 4.654256 3.406314 40 H 6.949261 6.155211 5.899467 4.635147 3.406690 41 H 4.468759 3.732971 4.043229 2.677202 2.147322 42 H 2.751399 4.143588 6.476986 6.201802 7.348601 43 H 3.087653 4.117427 6.093164 6.141878 7.421168 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.407560 1.400242 0.000000 29 C 2.790598 2.428146 1.399015 0.000000 30 C 2.416018 2.790842 2.407697 1.386856 0.000000 31 C 3.721597 2.455542 1.437958 2.455466 3.722567 32 H 11.915042 13.234387 13.614874 12.740862 11.365868 33 H 11.059580 12.181588 12.161502 11.015546 9.766307 34 H 6.924941 8.204746 8.662497 7.960872 6.634039 35 H 8.108322 8.964338 8.854760 7.867184 6.880911 36 H 6.273192 7.337287 7.316492 6.226900 4.935204 37 H 2.908859 4.244496 5.283996 5.315409 4.317393 38 H 1.084478 2.132795 3.385552 3.875008 3.404174 39 H 2.148893 1.084066 2.156910 3.408908 3.874886 40 H 3.874801 3.409078 2.155660 1.084226 2.150280 41 H 3.394477 3.874154 3.393442 2.147255 1.083372 42 H 8.615847 9.730659 9.748905 8.657686 7.388335 43 H 8.524125 9.739974 9.983958 9.069992 7.752938 31 32 33 34 35 31 C 0.000000 32 H 15.027280 0.000000 33 H 13.451774 4.168927 0.000000 34 H 10.058607 5.528106 6.131075 0.000000 35 H 9.979288 7.856122 7.020191 4.186045 0.000000 36 H 8.635658 6.862953 4.858713 3.969416 5.130729 37 H 6.626259 9.746413 9.768458 4.951848 7.500267 38 H 4.586265 11.770371 11.275440 6.808100 8.465651 39 H 2.674208 14.048063 13.162879 8.981661 9.871505 40 H 2.674195 13.214938 11.195754 8.583468 8.044049 41 H 4.599859 10.737565 8.880148 6.245804 6.217752 42 H 11.057518 5.194262 2.568144 4.800021 6.248314 43 H 11.346436 4.809665 3.514612 4.755857 7.299964 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626640 2.240936 0.000000 39 H 8.338483 4.694464 2.459313 0.000000 40 H 6.545994 6.338495 4.959183 4.301991 0.000000 41 H 4.126800 4.792805 4.296608 4.958212 2.482295 42 H 2.485804 7.482401 8.850361 10.701520 8.920478 43 H 3.242096 6.968811 8.560899 10.613491 9.504276 41 42 43 41 H 0.000000 42 H 6.565246 0.000000 43 H 7.117635 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277859 0.0637789 0.0619057 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4106491253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000369 -0.000260 0.000175 Rot= 1.000000 0.000005 -0.000002 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 0.000000151 -0.000000872 2 9 0.000001327 0.000002273 0.000000860 3 9 0.000000561 0.000001339 0.000001874 4 8 -0.000001158 0.000002138 0.000003405 5 1 0.000000209 0.000001758 -0.000004187 6 7 0.000000332 0.000001994 0.000001067 7 7 0.000001042 0.000004148 -0.000001164 8 7 0.000000814 0.000002109 0.000000063 9 7 0.000000294 -0.000002200 -0.000000002 10 7 -0.000000653 -0.000004056 0.000000844 11 6 -0.000000871 0.000001088 -0.000001315 12 6 0.000000208 0.000001244 0.000000777 13 6 0.000002133 0.000001007 -0.000001621 14 6 0.000000363 -0.000001964 -0.000000419 15 6 0.000000656 0.000001846 0.000002234 16 6 0.000000616 -0.000000254 -0.000000296 17 6 -0.000001252 0.000000032 -0.000001820 18 6 0.000001344 0.000000716 0.000001546 19 6 0.000002708 -0.000000109 0.000002031 20 6 -0.000002323 0.000002970 -0.000001648 21 6 -0.000002427 0.000000688 -0.000000519 22 6 -0.000000181 0.000000915 -0.000000791 23 6 -0.000000435 0.000000403 -0.000001719 24 6 -0.000000543 -0.000002034 0.000000774 25 6 0.000000302 -0.000002845 -0.000000449 26 6 -0.000000601 -0.000001135 0.000000366 27 6 0.000000655 -0.000003317 -0.000001974 28 6 -0.000000982 -0.000001674 0.000001733 29 6 -0.000000199 -0.000003844 -0.000000032 30 6 -0.000000563 0.000000440 0.000001184 31 6 -0.000000216 -0.000002644 -0.000000907 32 1 0.000000931 0.000002554 -0.000001312 33 1 0.000000007 0.000001975 0.000000153 34 1 0.000000063 0.000000661 -0.000000669 35 1 -0.000000694 0.000002173 0.000001126 36 1 0.000000539 -0.000000575 0.000000741 37 1 0.000000096 -0.000000462 -0.000000907 38 1 -0.000000723 -0.000002403 -0.000001126 39 1 -0.000000783 -0.000003185 -0.000000626 40 1 -0.000000181 -0.000001965 0.000001098 41 1 -0.000000426 -0.000002036 0.000001154 42 1 -0.000000989 0.000000956 0.000000631 43 1 0.000000713 0.000001123 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004187 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003051 RMS 0.000000666 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 DE= 3.41D-10 DEPred=-1.45D-10 R=-2.35D+00 Trust test=-2.35D+00 RLast= 8.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00016 0.00186 0.00248 0.00320 0.00651 Eigenvalues --- 0.00998 0.01149 0.01453 0.01562 0.01676 Eigenvalues --- 0.01756 0.01830 0.01864 0.01948 0.02021 Eigenvalues --- 0.02067 0.02099 0.02127 0.02158 0.02181 Eigenvalues --- 0.02199 0.02205 0.02234 0.02288 0.02330 Eigenvalues --- 0.02526 0.02607 0.02760 0.02872 0.03122 Eigenvalues --- 0.03266 0.03500 0.03826 0.04981 0.05394 Eigenvalues --- 0.05767 0.05945 0.06383 0.06696 0.07059 Eigenvalues --- 0.07377 0.08107 0.09003 0.10128 0.12129 Eigenvalues --- 0.12887 0.13857 0.14238 0.14648 0.15239 Eigenvalues --- 0.15382 0.15649 0.15891 0.15990 0.16005 Eigenvalues --- 0.16136 0.17409 0.18010 0.18975 0.20429 Eigenvalues --- 0.21535 0.22058 0.22186 0.22616 0.22822 Eigenvalues --- 0.23444 0.24127 0.24637 0.24757 0.25054 Eigenvalues --- 0.25442 0.25774 0.26988 0.27775 0.28487 Eigenvalues --- 0.29607 0.30161 0.30561 0.31553 0.31795 Eigenvalues --- 0.32453 0.33222 0.34195 0.34426 0.34865 Eigenvalues --- 0.35104 0.35124 0.35268 0.35423 0.35455 Eigenvalues --- 0.35495 0.35596 0.35693 0.35916 0.36122 Eigenvalues --- 0.36510 0.36623 0.38002 0.40523 0.42244 Eigenvalues --- 0.42501 0.43226 0.44594 0.45782 0.45911 Eigenvalues --- 0.47165 0.47645 0.48482 0.48778 0.49579 Eigenvalues --- 0.50296 0.50956 0.51230 0.52475 0.53451 Eigenvalues --- 0.54104 0.56043 0.56250 0.60493 0.62229 Eigenvalues --- 0.64326 0.67384 1.29206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.54580416D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57647 0.42353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53569 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84803 0.00000 0.00000 0.00000 0.00001 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00001 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77746 0.00000 0.00000 0.00000 0.00001 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00001 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98067 -0.00000 -0.00000 -0.00001 -0.00001 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00001 2.74577 R29 2.54372 0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00001 2.51851 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58557 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71735 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87031 -0.00000 -0.00000 -0.00000 -0.00001 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79498 0.00000 0.00000 0.00000 0.00001 1.79499 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27352 0.00000 0.00000 0.00000 0.00001 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00001 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00001 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21696 -0.00000 -0.00000 -0.00000 -0.00001 2.21695 A14 2.14200 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90414 -0.00000 0.00000 0.00000 0.00001 1.90415 A18 1.96316 -0.00000 -0.00001 -0.00001 -0.00002 1.96314 A19 1.87326 0.00000 0.00001 0.00000 0.00001 1.87327 A20 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97947 0.00000 0.00001 0.00001 0.00001 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 -0.00000 -0.00000 2.00202 A24 2.11737 -0.00000 -0.00001 -0.00001 -0.00001 2.11736 A25 2.10852 0.00000 0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94753 0.00000 -0.00000 -0.00000 -0.00001 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 0.00000 2.07651 A30 2.10660 -0.00000 -0.00000 0.00000 0.00000 2.10660 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10011 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10967 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 0.00000 -0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15339 0.00000 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2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14168 A77 3.14163 0.00000 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0.00000 0.00001 0.00001 0.00002 3.06654 D55 -2.48427 -0.00000 0.00001 0.00001 0.00002 -2.48425 D56 0.52011 0.00000 0.00002 0.00002 0.00003 0.52014 D57 1.22941 -0.00000 0.00001 0.00001 0.00002 1.22943 D58 -2.04939 0.00000 0.00001 0.00002 0.00003 -2.04936 D59 -0.20650 -0.00000 -0.00000 0.00000 0.00000 -0.20649 D60 -2.55849 -0.00000 -0.00001 -0.00001 -0.00002 -2.55850 D61 2.32194 0.00000 0.00000 -0.00000 -0.00000 2.32194 D62 -0.03005 -0.00000 -0.00001 -0.00001 -0.00002 -0.03007 D63 3.13395 0.00000 0.00001 0.00001 0.00001 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21001 D65 -0.02283 0.00000 0.00001 0.00001 0.00001 -0.02282 D66 2.91639 -0.00000 0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 0.00000 -0.00000 0.50801 D69 0.50608 0.00000 0.00001 0.00001 0.00001 0.50609 D70 -2.43534 0.00000 0.00000 0.00001 0.00001 -2.43534 D71 -0.27035 -0.00000 -0.00000 -0.00000 -0.00000 -0.27035 D72 2.65604 0.00000 0.00001 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0.00001 0.00004 0.01173 D91 0.00480 0.00000 0.00001 0.00000 0.00001 0.00481 D92 -3.13120 -0.00000 0.00001 -0.00000 0.00001 -3.13118 D93 3.13659 -0.00000 -0.00002 -0.00001 -0.00003 3.13656 D94 -0.00390 -0.00000 -0.00002 -0.00001 -0.00003 -0.00393 D95 -0.00373 -0.00000 -0.00001 -0.00000 -0.00001 -0.00374 D96 3.13897 0.00000 -0.00001 0.00000 -0.00001 3.13896 D97 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D98 -3.14135 -0.00000 -0.00001 -0.00000 -0.00001 -3.14136 D99 3.13363 0.00000 -0.00001 0.00000 -0.00000 3.13362 D100 -0.00528 0.00000 -0.00001 0.00000 -0.00001 -0.00529 D101 -0.00101 -0.00000 -0.00001 -0.00000 -0.00001 -0.00103 D102 -3.14104 -0.00000 -0.00001 -0.00001 -0.00001 -3.14106 D103 3.13790 0.00000 -0.00000 -0.00000 -0.00001 3.13790 D104 -0.00213 -0.00000 -0.00000 -0.00000 -0.00001 -0.00214 D105 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D106 -3.14068 0.00000 0.00001 0.00000 0.00001 -3.14067 D107 -3.14109 0.00000 0.00001 0.00001 0.00002 -3.14107 D108 -0.00065 0.00000 0.00000 0.00000 0.00001 -0.00064 D109 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00001 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-5.097473D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647474 5.300815 7.297092 2 9 0 -1.111882 7.920039 3.842935 3 9 0 3.888186 9.620399 3.883481 4 8 0 3.115705 5.624549 4.903912 5 1 0 3.257687 5.387606 3.965793 6 7 0 5.256048 7.457563 0.950131 7 7 0 4.349653 6.053482 2.457986 8 7 0 4.951283 7.088913 3.082044 9 7 0 2.054266 7.542767 8.479323 10 7 0 -0.391447 9.413746 15.446303 11 6 0 4.555658 6.320503 1.180929 12 6 0 5.483206 7.915226 2.169672 13 6 0 4.939658 7.174066 4.534444 14 6 0 3.540004 6.927144 5.063335 15 6 0 2.419441 8.005256 4.927420 16 6 0 1.063669 7.508737 4.595411 17 6 0 0.117009 8.359223 4.155088 18 6 0 0.345132 9.790613 4.256534 19 6 0 1.632664 10.179553 4.202603 20 6 0 2.658397 9.344310 4.365204 21 6 0 3.075592 7.577944 6.296630 22 6 0 2.296454 6.917845 7.364897 23 6 0 1.009587 5.522446 8.872501 24 6 0 1.323942 6.765021 9.351266 25 6 0 0.953303 7.318420 10.667577 26 6 0 0.295433 6.536279 11.626457 27 6 0 -0.053642 7.070302 12.856473 28 6 0 0.257496 8.404903 13.144072 29 6 0 0.917699 9.195957 12.197706 30 6 0 1.261108 8.651207 10.969422 31 6 0 -0.102001 8.963674 14.419319 32 1 0 4.187658 5.673162 0.398185 33 1 0 6.010824 8.819165 2.437470 34 1 0 0.834832 6.457898 4.722875 35 1 0 -0.486488 10.426401 4.555201 36 1 0 3.702646 8.372139 6.689529 37 1 0 0.445856 4.733596 9.348505 38 1 0 0.055838 5.499319 11.418127 39 1 0 -0.562273 6.461553 13.595337 40 1 0 1.156365 10.228380 12.427247 41 1 0 1.771883 9.254434 10.228531 42 1 0 5.325952 8.149127 4.820213 43 1 0 5.585126 6.392317 4.943818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138636 0.000000 3 F 5.944101 5.281435 0.000000 4 O 2.826272 4.926200 4.195811 0.000000 5 H 3.701063 5.051875 4.280285 0.977940 0.000000 6 N 7.612968 7.009475 3.892743 4.855244 4.168019 7 N 5.593320 5.935527 3.868835 2.772934 1.977186 8 N 5.646156 6.166984 2.860227 2.972022 2.558071 9 N 2.567002 5.626982 5.366711 4.194017 5.144404 10 N 9.353237 11.721277 12.331132 11.738830 12.701499 11 C 6.848704 6.462647 4.317247 4.051965 3.210996 12 C 6.916533 6.804045 2.896350 4.281160 3.816785 13 C 4.688258 6.136432 2.741147 2.421635 2.518696 14 C 3.349072 4.910729 2.960897 1.379202 1.911669 15 C 3.677673 3.695080 2.419857 2.480545 2.911953 16 C 3.537630 2.338464 3.597757 2.802889 3.115979 17 C 4.644176 1.341825 3.985739 4.126907 4.327840 18 C 5.576681 2.406866 3.566703 5.044925 5.287152 19 C 5.777384 3.573135 2.345607 4.841416 5.065524 20 C 5.095860 4.064027 1.349320 3.786286 4.021714 21 C 2.868059 4.865449 3.264233 2.399380 3.203675 22 C 1.743720 5.002536 4.685901 2.898316 3.849611 23 C 1.714040 5.962014 7.068936 4.493980 5.398880 24 C 2.543266 6.132619 6.680209 4.928494 5.885572 25 C 3.989082 7.155605 7.741874 6.384749 7.345212 26 C 4.700829 8.029853 9.075976 7.346958 8.293381 27 C 6.077137 9.115141 10.126973 8.682061 9.635380 28 C 6.764213 9.413896 10.020872 9.154232 10.116621 29 C 6.302438 8.691914 8.839134 8.413419 9.367149 30 C 4.986022 7.546688 7.619149 7.027845 7.980491 31 C 8.197763 10.675623 11.285245 10.585196 11.547812 32 H 7.361121 6.708195 5.274245 4.631741 3.697867 33 H 7.418459 7.315511 2.690449 4.966953 4.657374 34 H 2.936975 2.588792 4.475374 2.435083 2.754801 35 H 6.192204 2.679607 4.498736 6.012918 6.305212 36 H 3.745117 5.611343 3.076765 3.328991 4.064992 37 H 2.444161 6.549143 8.099196 5.260827 6.108004 38 H 4.422176 8.037847 9.404312 7.198157 8.111818 39 H 6.774821 9.876163 11.140244 9.474649 10.415065 40 H 7.130258 9.174082 8.990462 9.035200 9.972203 41 H 4.923406 7.132500 6.698681 6.582819 7.508786 42 H 5.270580 6.515616 2.260371 3.356440 3.554398 43 H 4.715334 6.956708 3.797951 2.586329 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350380 0.000000 9 N 8.182139 6.613870 6.142420 0.000000 10 N 15.679918 14.229047 13.668376 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412427 12 C 1.322246 2.198672 1.340954 7.190831 14.595411 13 C 3.609401 2.432179 1.454941 4.901377 12.349311 14 C 4.488273 2.864727 2.437908 3.775630 11.377412 15 C 4.915804 3.692322 3.264248 3.600454 10.978699 16 C 5.555783 4.181392 4.192860 4.008393 11.112528 17 C 6.123272 5.109977 5.112271 4.808178 11.351743 18 C 6.363373 5.765163 5.467653 5.079951 11.220317 19 C 5.578236 5.239292 4.671289 5.041897 11.450077 20 C 4.687252 4.162617 3.462751 4.531722 11.493351 21 C 5.775286 4.322314 3.753789 2.410082 9.955252 22 C 7.085175 5.388926 5.041846 1.300434 8.874878 23 C 9.194620 7.251485 7.177756 2.308167 7.766594 24 C 9.301620 7.561648 7.250218 1.377877 6.863511 25 C 10.628346 8.973999 8.577695 2.459859 5.388410 26 C 11.808488 10.036466 9.746248 3.743122 4.831443 27 C 13.042383 11.338054 10.981306 4.881182 3.508997 28 C 13.212690 11.681925 11.180692 5.072627 2.595989 29 C 12.179952 10.794240 10.188461 4.225068 3.509227 30 C 10.852212 9.419757 8.846971 2.838720 4.832687 31 C 14.573815 13.090452 12.553255 6.477038 1.158032 32 H 2.151788 2.100873 3.128989 8.564554 16.168056 33 H 2.153095 3.226284 2.128819 7.333999 14.511111 34 H 5.897464 4.200862 4.476123 4.095713 11.190741 35 H 7.401841 6.849014 6.548158 5.492678 10.938491 36 H 6.015829 4.868342 4.027371 2.570676 9.722532 37 H 10.054384 8.028760 8.069383 3.351701 7.732271 38 H 11.851406 9.951285 9.797065 4.099507 5.634625 39 H 13.955147 12.179250 11.887903 5.847128 3.488652 40 H 12.498360 11.270005 10.563639 4.858482 3.489133 41 H 10.072580 8.790471 8.116055 2.463590 5.650709 42 H 3.932007 3.305299 2.070184 4.945775 12.132671 43 H 4.146393 2.796528 2.086434 5.127407 12.455948 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058651 3.622931 1.516485 0.000000 15 C 4.630120 4.123097 2.682684 1.560916 0.000000 16 C 5.026388 5.057840 3.890887 2.586394 1.481512 17 C 5.718707 5.738910 4.980607 3.820033 2.454177 18 C 6.263349 5.854218 5.294640 4.365499 2.817862 19 C 5.706722 4.907816 4.480990 3.867424 2.423210 20 C 4.783579 3.852557 3.153213 2.665954 1.471819 21 C 5.471942 4.789796 2.596758 1.469774 1.577297 22 C 6.610770 6.175801 3.881190 2.616045 2.671869 23 C 8.507161 8.406341 6.082108 4.783923 4.869876 24 C 8.797499 8.378409 6.036761 4.829447 4.723210 25 C 10.196534 9.648347 7.316227 6.184792 5.964119 26 C 11.282958 10.874064 8.501308 7.331752 7.179582 27 C 12.574823 12.065583 9.705667 8.582994 8.358239 28 C 12.881604 12.164920 9.877413 8.846295 8.505710 29 C 11.952923 11.092592 8.887619 7.932418 7.518648 30 C 10.587768 9.787920 7.557950 6.561068 6.185853 31 C 14.280586 13.503616 11.239740 10.244320 9.867745 32 H 1.080353 3.137430 4.463951 4.873967 5.392515 33 H 3.152731 1.080371 2.872464 4.071838 4.445259 34 H 5.138951 5.500004 4.171091 2.766597 2.224217 35 H 7.325801 6.901739 6.326228 5.358697 3.800647 36 H 5.939825 4.879372 2.758617 2.181507 2.210486 37 H 9.279982 9.329165 7.023200 5.722594 5.843355 38 H 11.212624 10.992127 8.604740 7.386574 7.348171 39 H 13.428725 13.007952 10.624439 9.478424 9.295506 40 H 12.381695 11.370579 9.270300 8.414695 7.923702 41 H 9.910423 8.972882 6.839982 5.934794 5.484667 42 H 4.145070 2.665484 1.087028 2.177605 2.912043 43 H 3.901833 3.166312 1.093320 2.117274 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332740 0.000000 21 C 2.635673 3.734945 4.063657 3.638043 2.650379 22 C 3.088522 4.138892 4.660727 4.591237 3.875163 23 C 4.716118 5.576556 6.321858 6.624561 6.135221 24 C 4.820686 5.567623 6.005711 6.185714 5.770122 25 C 6.076151 6.647945 6.898050 7.102359 6.836043 26 C 7.139431 7.692614 8.056607 8.377065 8.135995 27 C 8.347799 8.797985 9.028736 9.348825 9.199343 28 C 8.633229 8.990198 8.995344 9.219020 9.149608 29 C 7.788640 8.125573 7.983963 8.087045 8.024969 30 C 6.478598 6.915877 6.870235 6.947210 6.785904 31 C 9.999240 10.284346 10.206173 10.434017 10.433116 32 H 5.544849 6.156251 6.826805 6.427220 5.617225 33 H 5.554122 6.156201 6.029326 4.912702 3.902654 34 H 1.082994 2.110139 3.400628 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477786 4.390940 4.382286 3.706261 2.727281 37 H 5.538502 6.342310 7.177168 7.585991 7.140540 38 H 7.183518 7.806057 8.353880 8.743840 8.443991 39 H 9.205377 9.653024 9.955866 10.337539 10.192073 40 H 8.291122 8.544157 8.222547 8.238568 8.248285 41 H 5.939788 6.358202 6.163429 6.098117 5.930648 42 H 4.315980 5.255437 5.274540 4.259630 2.958267 43 H 4.670262 5.864394 6.283176 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020290 2.507319 1.401423 27 C 7.285695 5.975249 4.404355 3.778546 2.422140 28 C 7.450704 6.306152 5.207737 4.267540 2.792422 29 C 6.488234 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621546 5.705485 4.230377 32 H 6.297344 7.325365 9.051899 9.463122 10.891664 33 H 5.004931 6.456865 8.791493 8.601566 9.775757 34 H 2.958414 3.054205 4.257347 4.664285 6.007830 35 H 4.882079 5.286693 6.702692 6.299650 7.006688 36 H 1.085501 2.132714 4.487614 3.914831 4.949149 37 H 4.931508 3.482867 1.080120 2.213082 2.945975 38 H 6.298359 4.843681 2.718526 2.735325 2.162844 39 H 8.231131 6.870146 5.065358 4.654250 3.406313 40 H 6.949295 6.155228 5.899455 4.635148 3.406690 41 H 4.468795 3.732992 4.043223 2.677205 2.147321 42 H 2.751395 4.143589 6.476997 6.201796 7.348592 43 H 3.087647 4.117422 6.093174 6.141839 7.421110 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455465 3.722565 32 H 11.915053 13.234408 13.614927 12.740935 11.365936 33 H 11.059600 12.181621 12.161568 11.015630 9.766382 34 H 6.925066 8.204866 8.662603 7.960963 6.634128 35 H 8.108458 8.964478 8.854867 7.867249 6.880961 36 H 6.273176 7.337280 7.316505 6.226927 4.935227 37 H 2.908841 4.244470 5.283966 5.315378 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155660 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615820 9.730641 9.748913 8.657711 7.388357 43 H 8.524038 9.739890 9.983902 9.069959 7.752910 31 32 33 34 35 31 C 0.000000 32 H 15.027337 0.000000 33 H 13.451848 4.168927 0.000000 34 H 10.058707 5.528128 6.131032 0.000000 35 H 9.979390 7.856317 7.020189 4.186050 0.000000 36 H 8.635676 6.862997 4.858758 3.969434 5.130710 37 H 6.626225 9.746389 9.768478 4.951866 7.500203 38 H 4.586265 11.770356 11.275435 6.808237 8.465813 39 H 2.674211 14.048069 13.162900 8.981787 9.871668 40 H 2.674195 13.215032 11.195861 8.583546 8.044083 41 H 4.599857 10.737653 8.880243 6.245873 6.217750 42 H 11.057531 5.194271 2.568164 4.799989 6.248253 43 H 11.346383 4.809666 3.514626 4.755882 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626608 2.240932 0.000000 39 H 8.338469 4.694437 2.459309 0.000000 40 H 6.546035 6.338463 4.959183 4.301992 0.000000 41 H 4.126842 4.792783 4.296608 4.958211 2.482293 42 H 2.485800 7.482421 8.850314 10.701491 8.920522 43 H 3.242057 6.968839 8.560791 10.613392 9.504262 41 42 43 41 H 0.000000 42 H 6.565289 0.000000 43 H 7.117635 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637784 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060944163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000179 0.000117 -0.000081 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 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1219 348. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000000054 -0.000001010 2 9 0.000000103 0.000001356 -0.000000118 3 9 0.000000155 0.000001316 0.000000999 4 8 0.000000095 0.000000989 -0.000000863 5 1 0.000000145 0.000001268 -0.000000846 6 7 0.000000321 0.000002465 -0.000000247 7 7 0.000000344 0.000001947 -0.000000446 8 7 -0.000000042 0.000001329 0.000000115 9 7 -0.000000109 -0.000000559 -0.000000269 10 7 -0.000000445 -0.000003716 0.000000490 11 6 0.000000475 0.000002778 -0.000000236 12 6 0.000000257 0.000001809 0.000000379 13 6 0.000000001 0.000000898 0.000000124 14 6 0.000000202 0.000000691 -0.000000133 15 6 0.000000031 0.000000915 0.000000240 16 6 0.000000219 0.000001030 -0.000000131 17 6 0.000000360 0.000001611 0.000000201 18 6 0.000000160 0.000001135 0.000000953 19 6 0.000000059 0.000001337 0.000001078 20 6 0.000000498 0.000000918 0.000000742 21 6 0.000000081 0.000000226 0.000000060 22 6 0.000000177 -0.000000347 -0.000000139 23 6 -0.000000078 -0.000001061 -0.000001046 24 6 -0.000000151 -0.000001033 -0.000000525 25 6 -0.000000309 -0.000001496 -0.000000137 26 6 -0.000000331 -0.000002064 -0.000000528 27 6 -0.000000383 -0.000002645 -0.000000387 28 6 -0.000000408 -0.000002722 0.000000160 29 6 -0.000000257 -0.000002220 0.000000652 30 6 -0.000000271 -0.000001800 0.000000260 31 6 -0.000000633 -0.000003125 0.000000823 32 1 0.000000439 0.000002804 -0.000000674 33 1 0.000000435 0.000001947 0.000000831 34 1 0.000000072 0.000000941 -0.000000558 35 1 0.000000334 0.000001067 0.000000988 36 1 -0.000000042 0.000000096 0.000000423 37 1 -0.000000248 -0.000001007 -0.000001393 38 1 -0.000000448 -0.000001883 -0.000001060 39 1 -0.000000496 -0.000002855 -0.000000690 40 1 -0.000000283 -0.000002391 0.000001084 41 1 -0.000000162 -0.000001463 0.000000690 42 1 0.000000190 0.000000818 0.000000457 43 1 0.000000116 0.000000747 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000069 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 146 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 210 DE= -5.28D-10 DEPred=-5.10D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00012 0.00259 0.00288 0.00433 Eigenvalues --- 0.00734 0.00996 0.01204 0.01432 0.01647 Eigenvalues --- 0.01744 0.01816 0.01831 0.01887 0.01969 Eigenvalues --- 0.02073 0.02091 0.02133 0.02154 0.02175 Eigenvalues --- 0.02194 0.02197 0.02215 0.02253 0.02299 Eigenvalues --- 0.02421 0.02532 0.02757 0.02813 0.03196 Eigenvalues --- 0.03274 0.03672 0.03754 0.04688 0.05361 Eigenvalues --- 0.05710 0.05884 0.06452 0.06723 0.06783 Eigenvalues --- 0.07366 0.07800 0.09009 0.09972 0.12110 Eigenvalues --- 0.12644 0.13476 0.13633 0.14437 0.15129 Eigenvalues --- 0.15285 0.15594 0.15744 0.15927 0.16000 Eigenvalues --- 0.16082 0.17235 0.17594 0.18889 0.20251 Eigenvalues --- 0.21541 0.21929 0.22208 0.22746 0.22770 Eigenvalues --- 0.23580 0.23998 0.24522 0.24623 0.24805 Eigenvalues --- 0.25311 0.25697 0.26660 0.27829 0.28517 Eigenvalues --- 0.29344 0.29769 0.31463 0.31626 0.32096 Eigenvalues --- 0.32354 0.33407 0.34190 0.34416 0.34828 Eigenvalues --- 0.35081 0.35114 0.35183 0.35420 0.35470 Eigenvalues --- 0.35478 0.35561 0.35820 0.35917 0.36123 Eigenvalues --- 0.36595 0.37004 0.37952 0.40220 0.42019 Eigenvalues --- 0.42424 0.42677 0.44452 0.44888 0.45789 Eigenvalues --- 0.46031 0.47203 0.48179 0.48925 0.49598 Eigenvalues --- 0.49768 0.50827 0.51201 0.52605 0.53211 Eigenvalues --- 0.54523 0.55841 0.56215 0.60675 0.62626 Eigenvalues --- 0.64932 0.66895 1.29664 Eigenvalue 1 is 5.00D-06 Eigenvector: D57 D53 D58 D51 D55 1 -0.30860 -0.26871 -0.23225 0.20779 -0.20399 D47 D52 D54 D48 D49 1 0.19926 0.19865 -0.19236 0.19011 0.14103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.71650964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.05092. Iteration 1 RMS(Cart)= 0.00025823 RMS(Int)= 0.00000002 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 3.29515 -0.00000 -0.00000 -0.00002 -0.00002 3.29513 R2 3.23907 -0.00000 0.00000 -0.00003 -0.00003 3.23903 R3 2.53568 0.00000 0.00000 0.00002 0.00002 2.53570 R4 2.54985 -0.00000 -0.00000 -0.00002 -0.00002 2.54983 R5 1.84804 -0.00000 -0.00000 0.00001 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00003 -0.00003 2.60628 R7 2.56106 -0.00000 0.00000 -0.00004 -0.00004 2.56103 R8 2.49868 0.00000 0.00000 0.00001 0.00001 2.49870 R9 2.55185 -0.00000 -0.00000 -0.00001 -0.00001 2.55184 R10 2.49602 0.00000 0.00000 0.00001 0.00001 2.49603 R11 2.53404 0.00000 -0.00000 0.00002 0.00002 2.53405 R12 2.74944 -0.00000 -0.00000 0.00003 0.00003 2.74947 R13 2.45746 -0.00000 -0.00000 -0.00001 -0.00001 2.45745 R14 2.60381 0.00000 -0.00000 0.00001 0.00001 2.60382 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 0.00001 0.00001 2.04161 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00001 0.00001 2.06609 R21 2.94970 0.00000 -0.00000 0.00012 0.00012 2.94982 R22 2.77747 -0.00000 -0.00000 -0.00001 -0.00001 2.77746 R23 2.79965 0.00000 -0.00000 -0.00004 -0.00004 2.79961 R24 2.78134 0.00000 -0.00000 -0.00004 -0.00004 2.78130 R25 2.98066 0.00000 0.00000 -0.00003 -0.00003 2.98063 R26 2.54474 0.00000 -0.00000 0.00002 0.00002 2.54476 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00006 -0.00006 2.74571 R29 2.54371 -0.00000 0.00000 0.00005 0.00005 2.54377 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00005 0.00005 2.51857 R32 2.79269 -0.00000 -0.00000 -0.00001 -0.00001 2.79269 R33 2.05130 -0.00000 -0.00000 -0.00001 -0.00001 2.05129 R34 2.58556 0.00000 0.00000 0.00002 0.00002 2.58558 R35 2.04113 -0.00000 0.00000 -0.00001 -0.00001 2.04112 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00001 0.00001 2.64832 R38 2.64708 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00001 -0.00001 2.61845 R40 2.04937 -0.00000 -0.00000 -0.00001 -0.00001 2.04936 R41 2.64608 0.00000 -0.00000 0.00003 0.00003 2.64611 R42 2.04859 -0.00000 -0.00000 0.00001 0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00002 0.00002 2.64378 R44 2.71734 0.00000 0.00000 0.00002 0.00002 2.71736 R45 2.62077 0.00000 0.00000 0.00001 0.00001 2.62078 R46 2.04889 0.00000 -0.00000 0.00001 0.00001 2.04890 R47 2.04727 0.00000 0.00000 -0.00001 -0.00001 2.04727 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00001 1.87029 A3 1.79478 -0.00000 -0.00000 -0.00002 -0.00002 1.79476 A4 1.79499 -0.00000 -0.00000 0.00002 0.00002 1.79501 A5 1.91218 -0.00000 0.00000 -0.00004 -0.00004 1.91214 A6 2.09745 0.00000 0.00000 0.00004 0.00004 2.09749 A7 2.27353 -0.00000 -0.00000 0.00001 0.00000 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00003 -0.00003 1.94953 A9 1.99859 0.00000 0.00000 0.00001 0.00001 1.99860 A10 2.15961 -0.00000 0.00000 0.00001 0.00001 2.15962 A11 2.12498 -0.00000 -0.00000 -0.00002 -0.00002 2.12496 A12 1.92421 0.00000 -0.00000 0.00003 0.00003 1.92424 A13 2.21695 -0.00000 0.00000 -0.00005 -0.00005 2.21690 A14 2.14201 -0.00000 -0.00000 0.00002 0.00002 2.14203 A15 1.92410 -0.00000 -0.00000 0.00001 0.00001 1.92411 A16 1.88819 0.00000 -0.00000 -0.00002 -0.00002 1.88817 A17 1.90415 0.00000 -0.00000 0.00003 0.00003 1.90418 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 0.00000 -0.00000 -0.00003 -0.00003 1.87324 A20 1.91043 -0.00000 0.00000 0.00001 0.00001 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97948 A22 2.00580 0.00000 0.00000 -0.00007 -0.00007 2.00573 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 0.00000 0.00005 0.00005 2.11740 A25 2.10852 -0.00000 0.00000 0.00005 0.00005 2.10857 A26 2.03196 -0.00000 0.00000 -0.00005 -0.00005 2.03191 A27 2.14730 0.00000 -0.00000 -0.00003 -0.00003 2.14727 A28 1.94753 -0.00000 0.00000 0.00003 0.00003 1.94756 A29 2.07651 0.00000 -0.00000 0.00010 0.00010 2.07661 A30 2.10660 0.00000 -0.00000 -0.00006 -0.00006 2.10654 A31 2.10011 -0.00000 0.00000 -0.00001 -0.00001 2.10009 A32 2.08539 0.00000 -0.00000 0.00005 0.00005 2.08544 A33 2.09759 -0.00000 -0.00000 -0.00004 -0.00004 2.09755 A34 2.10968 -0.00000 -0.00000 -0.00003 -0.00003 2.10965 A35 2.07426 0.00000 0.00000 0.00001 0.00001 2.07427 A36 2.08172 0.00000 0.00000 0.00002 0.00002 2.08174 A37 2.01753 -0.00000 0.00000 0.00009 0.00009 2.01762 A38 2.06528 0.00000 -0.00000 -0.00001 -0.00001 2.06527 A39 2.18090 -0.00000 -0.00000 -0.00004 -0.00004 2.18086 A40 2.15340 -0.00000 -0.00000 -0.00014 -0.00014 2.15326 A41 2.06066 0.00000 -0.00000 -0.00004 -0.00004 2.06062 A42 2.12901 -0.00000 -0.00000 -0.00006 -0.00006 2.12895 A43 2.08498 0.00000 0.00000 0.00012 0.00012 2.08510 A44 2.18385 -0.00000 0.00000 0.00002 0.00002 2.18387 A45 2.03214 0.00000 0.00000 -0.00001 -0.00000 2.03213 A46 2.12844 -0.00000 -0.00000 0.00003 0.00003 2.12846 A47 1.93510 -0.00000 -0.00000 -0.00010 -0.00010 1.93499 A48 1.94950 0.00000 0.00000 0.00000 0.00000 1.94950 A49 1.99286 0.00000 0.00000 0.00003 0.00003 1.99289 A50 2.19238 -0.00000 0.00000 -0.00002 -0.00002 2.19236 A51 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.10001 0.00000 -0.00000 0.00005 0.00005 2.10006 A54 2.25103 0.00000 0.00000 -0.00005 -0.00005 2.25098 A55 1.99650 0.00000 0.00000 0.00001 0.00001 1.99651 A56 2.07839 -0.00000 -0.00000 0.00000 0.00000 2.07839 A57 2.20828 0.00000 0.00000 -0.00001 -0.00001 2.20828 A58 2.11658 0.00000 0.00000 0.00003 0.00003 2.11661 A59 2.08746 -0.00000 -0.00000 -0.00002 -0.00002 2.08744 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 0.00000 -0.00000 0.00003 0.00003 2.10127 A63 2.07531 -0.00000 0.00000 -0.00002 -0.00002 2.07529 A64 2.08711 0.00000 -0.00000 0.00001 0.00001 2.08712 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00001 -0.00001 2.09379 A67 2.10000 -0.00000 0.00000 -0.00002 -0.00002 2.09999 A68 2.09090 0.00000 -0.00000 0.00001 0.00001 2.09091 A69 2.09228 0.00000 -0.00000 0.00001 0.00001 2.09229 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00001 0.00001 2.09335 A72 2.10252 -0.00000 0.00000 -0.00001 -0.00001 2.10251 A73 2.10617 0.00000 0.00000 0.00001 0.00001 2.10618 A74 2.07832 -0.00000 0.00000 -0.00002 -0.00002 2.07830 A75 2.09869 0.00000 -0.00000 0.00001 0.00001 2.09870 A76 3.14168 0.00000 0.00000 -0.00006 -0.00006 3.14162 A77 3.14163 0.00000 0.00000 0.00006 0.00006 3.14169 D1 0.00861 -0.00000 -0.00000 -0.00015 -0.00015 0.00846 D2 3.13765 0.00000 -0.00000 0.00010 0.00010 3.13776 D3 -0.00905 0.00000 0.00000 0.00011 0.00011 -0.00895 D4 3.13171 0.00000 0.00000 0.00001 0.00001 3.13173 D5 -0.89805 0.00000 -0.00000 -0.00001 -0.00001 -0.89806 D6 1.64438 -0.00000 -0.00000 -0.00003 -0.00003 1.64435 D7 2.86394 0.00000 0.00000 -0.00010 -0.00010 2.86384 D8 -0.00674 0.00000 -0.00000 0.00002 0.00002 -0.00672 D9 3.13456 0.00000 -0.00000 0.00008 0.00008 3.13464 D10 0.00551 -0.00000 -0.00000 -0.00005 -0.00005 0.00546 D11 -3.13134 -0.00000 -0.00000 -0.00011 -0.00011 -3.13145 D12 -0.00130 -0.00000 -0.00000 -0.00006 -0.00006 -0.00136 D13 3.13373 -0.00000 -0.00000 0.00010 0.00009 3.13382 D14 0.00508 0.00000 0.00000 0.00003 0.00003 0.00510 D15 -3.13623 -0.00000 0.00000 -0.00004 -0.00004 -3.13627 D16 -0.00283 0.00000 0.00000 0.00007 0.00007 -0.00276 D17 3.13426 0.00000 0.00000 0.00012 0.00012 3.13439 D18 -3.13699 0.00000 0.00000 -0.00010 -0.00010 -3.13709 D19 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D20 -0.82766 -0.00000 0.00000 -0.00007 -0.00007 -0.82773 D21 -2.98093 -0.00000 0.00000 -0.00007 -0.00007 -2.98100 D22 1.22529 -0.00000 0.00000 -0.00008 -0.00008 1.22520 D23 2.30583 0.00000 0.00000 0.00012 0.00012 2.30595 D24 0.15256 0.00000 -0.00000 0.00012 0.00012 0.15268 D25 -1.92441 0.00000 -0.00000 0.00010 0.00010 -1.92431 D26 -0.00558 0.00000 0.00000 0.00015 0.00015 -0.00543 D27 -3.13537 -0.00000 0.00000 -0.00009 -0.00009 -3.13546 D28 -0.00170 0.00000 0.00000 -0.00006 -0.00006 -0.00176 D29 -3.13784 -0.00000 -0.00000 0.00002 0.00002 -3.13782 D30 1.20780 0.00000 0.00000 0.00003 0.00004 1.20784 D31 -1.29199 0.00000 0.00000 0.00010 0.00010 -1.29189 D32 -2.59607 0.00000 0.00000 0.00011 0.00011 -2.59596 D33 -2.96639 -0.00000 0.00000 0.00002 0.00002 -2.96637 D34 0.81700 0.00000 0.00000 0.00008 0.00009 0.81709 D35 -0.48707 -0.00000 0.00000 0.00009 0.00009 -0.48698 D36 -0.86412 0.00000 0.00000 0.00001 0.00001 -0.86411 D37 2.91927 0.00000 0.00000 0.00007 0.00008 2.91935 D38 1.61520 0.00000 0.00000 0.00008 0.00008 1.61528 D39 -0.03992 0.00000 0.00000 -0.00013 -0.00013 -0.04004 D40 -2.56012 0.00000 0.00000 -0.00005 -0.00005 -2.56017 D41 2.45096 -0.00000 0.00000 -0.00017 -0.00017 2.45080 D42 -0.06924 -0.00000 -0.00000 -0.00009 -0.00009 -0.06933 D43 0.07405 0.00000 -0.00000 0.00016 0.00016 0.07421 D44 2.66946 0.00000 0.00000 0.00019 0.00019 2.66965 D45 -2.39736 0.00000 -0.00000 0.00009 0.00009 -2.39727 D46 0.19805 0.00000 0.00000 0.00012 0.00012 0.19817 D47 -2.87009 -0.00000 0.00000 0.00031 0.00031 -2.86978 D48 0.28659 -0.00000 0.00000 0.00029 0.00030 0.28688 D49 -0.28107 -0.00000 0.00000 0.00022 0.00022 -0.28085 D50 2.87561 -0.00000 0.00000 0.00020 0.00021 2.87581 D51 2.29941 0.00000 0.00000 0.00032 0.00032 2.29973 D52 -0.82710 0.00000 0.00000 0.00031 0.00031 -0.82679 D53 0.06215 0.00000 -0.00000 -0.00041 -0.00041 0.06173 D54 3.06654 -0.00000 -0.00000 -0.00029 -0.00030 3.06624 D55 -2.48425 0.00000 -0.00000 -0.00031 -0.00032 -2.48457 D56 0.52014 0.00000 -0.00000 -0.00019 -0.00020 0.51994 D57 1.22943 -0.00000 -0.00000 -0.00048 -0.00048 1.22895 D58 -2.04936 -0.00000 -0.00000 -0.00036 -0.00036 -2.04972 D59 -0.20649 0.00000 -0.00000 -0.00016 -0.00016 -0.20666 D60 -2.55850 0.00000 0.00000 -0.00008 -0.00007 -2.55858 D61 2.32194 0.00000 0.00000 -0.00002 -0.00002 2.32192 D62 -0.03007 0.00000 0.00000 0.00007 0.00007 -0.03000 D63 3.13396 -0.00000 -0.00000 -0.00007 -0.00007 3.13389 D64 -0.21001 -0.00000 -0.00000 -0.00008 -0.00008 -0.21009 D65 -0.02282 -0.00000 -0.00000 -0.00005 -0.00005 -0.02287 D66 2.91640 -0.00000 -0.00000 -0.00007 -0.00007 2.91633 D67 -2.83375 0.00000 -0.00000 -0.00007 -0.00007 -2.83382 D68 0.50801 -0.00000 0.00000 -0.00022 -0.00022 0.50779 D69 0.50609 0.00000 -0.00000 -0.00005 -0.00005 0.50604 D70 -2.43534 -0.00000 -0.00000 -0.00020 -0.00020 -2.43554 D71 -0.27035 -0.00000 0.00000 0.00006 0.00006 -0.27029 D72 2.65604 0.00000 -0.00000 0.00023 0.00023 2.65627 D73 2.74673 -0.00000 0.00000 0.00020 0.00020 2.74693 D74 -0.25209 -0.00000 0.00000 0.00007 0.00007 -0.25202 D75 -0.11266 -0.00000 0.00000 -0.00013 -0.00013 -0.11278 D76 3.01569 0.00000 0.00001 0.00014 0.00014 3.01583 D77 1.20690 -0.00000 0.00000 -0.00003 -0.00003 1.20688 D78 -1.94793 0.00000 0.00000 0.00023 0.00024 -1.94769 D79 -2.72996 0.00000 0.00000 -0.00016 -0.00016 -2.73012 D80 0.39839 0.00000 0.00000 0.00010 0.00011 0.39849 D81 0.00814 -0.00000 -0.00000 -0.00005 -0.00005 0.00809 D82 -3.13938 -0.00000 0.00000 -0.00014 -0.00014 -3.13952 D83 -3.13254 0.00000 -0.00000 0.00005 0.00005 -3.13249 D84 0.00313 0.00000 0.00000 -0.00003 -0.00003 0.00309 D85 -3.06060 -0.00000 -0.00001 -0.00034 -0.00035 -3.06095 D86 0.08231 -0.00000 -0.00001 -0.00032 -0.00033 0.08198 D87 0.08716 -0.00000 -0.00001 -0.00025 -0.00026 0.08690 D88 -3.05311 -0.00000 -0.00001 -0.00023 -0.00024 -3.05335 D89 -3.13547 -0.00000 -0.00000 -0.00008 -0.00008 -3.13554 D90 0.01173 -0.00000 -0.00000 -0.00020 -0.00020 0.01152 D91 0.00481 -0.00000 -0.00000 -0.00010 -0.00010 0.00471 D92 -3.13118 -0.00000 -0.00000 -0.00022 -0.00022 -3.13141 D93 3.13656 0.00000 0.00000 0.00010 0.00010 3.13666 D94 -0.00393 0.00000 0.00000 0.00001 0.00001 -0.00391 D95 -0.00374 0.00000 0.00000 0.00012 0.00012 -0.00362 D96 3.13896 -0.00000 0.00000 0.00003 0.00003 3.13899 D97 -0.00245 0.00000 0.00000 0.00003 0.00003 -0.00243 D98 -3.14136 -0.00000 0.00000 -0.00004 -0.00004 -3.14140 D99 3.13362 0.00000 0.00000 0.00015 0.00015 3.13377 D100 -0.00529 0.00000 0.00000 0.00008 0.00009 -0.00520 D101 -0.00103 0.00000 0.00000 0.00002 0.00002 -0.00100 D102 -3.14106 0.00000 0.00000 0.00006 0.00006 -3.14100 D103 3.13790 0.00000 0.00000 0.00009 0.00009 3.13799 D104 -0.00214 0.00000 0.00000 0.00013 0.00013 -0.00201 D105 0.00208 0.00000 -0.00000 0.00000 0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 -0.00002 -0.00002 -3.14069 D107 -3.14107 -0.00000 -0.00000 -0.00004 -0.00004 -3.14111 D108 -0.00064 -0.00000 -0.00000 -0.00006 -0.00006 -0.00070 D109 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 D110 3.14081 0.00000 0.00000 0.00002 0.00002 3.14082 D111 -3.14010 -0.00000 -0.00000 -0.00005 -0.00005 -3.14015 D112 0.00038 0.00000 -0.00000 0.00004 0.00004 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001387 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-3.024758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647672 5.300725 7.297232 2 9 0 -1.111755 7.919746 3.842575 3 9 0 3.888238 9.620558 3.884215 4 8 0 3.115686 5.624550 4.903913 5 1 0 3.257574 5.387678 3.965760 6 7 0 5.255949 7.457789 0.950049 7 7 0 4.349515 6.053647 2.457814 8 7 0 4.951157 7.089007 3.081973 9 7 0 2.054379 7.542729 8.479410 10 7 0 -0.391382 9.413812 15.446354 11 6 0 4.555523 6.320759 1.180771 12 6 0 5.483149 7.915329 2.169636 13 6 0 4.939651 7.174013 4.534397 14 6 0 3.540035 6.927104 5.063387 15 6 0 2.419381 8.005227 4.927587 16 6 0 1.063684 7.508632 4.595477 17 6 0 0.117064 8.359046 4.154896 18 6 0 0.345078 9.790429 4.256239 19 6 0 1.632595 10.179556 4.202581 20 6 0 2.658313 9.344308 4.365477 21 6 0 3.075659 7.577873 6.296705 22 6 0 2.296660 6.917740 7.365048 23 6 0 1.009848 5.522327 8.872652 24 6 0 1.324114 6.764950 9.351377 25 6 0 0.953344 7.318393 10.667632 26 6 0 0.295158 6.536381 11.626408 27 6 0 -0.053940 7.070449 12.856392 28 6 0 0.257459 8.404990 13.144079 29 6 0 0.917930 9.195926 12.197784 30 6 0 1.261333 8.651128 10.969516 31 6 0 -0.101993 8.963794 14.419334 32 1 0 4.187529 5.673452 0.397999 33 1 0 6.010901 8.819185 2.437461 34 1 0 0.834806 6.457813 4.723042 35 1 0 -0.486696 10.426205 4.554502 36 1 0 3.702655 8.372149 6.689525 37 1 0 0.446132 4.733502 9.348710 38 1 0 0.055218 5.499520 11.417996 39 1 0 -0.562849 6.461812 13.595160 40 1 0 1.156791 10.228300 12.427355 41 1 0 1.772321 9.254243 10.228687 42 1 0 5.326014 8.149032 4.820215 43 1 0 5.585102 6.392191 4.943676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138907 0.000000 3 F 5.943886 5.281517 0.000000 4 O 2.826287 4.926015 4.195796 0.000000 5 H 3.701088 5.051493 4.280381 0.977943 0.000000 6 N 7.613102 7.009120 3.893268 4.855362 4.168138 7 N 5.593462 5.935096 3.869142 2.773060 1.977309 8 N 5.646182 6.166648 2.860445 2.972046 2.558089 9 N 2.567009 5.627325 5.366211 4.194038 5.144410 10 N 9.353257 11.721727 12.330489 11.738871 12.701523 11 C 6.848880 6.462198 4.317703 4.052114 3.211148 12 C 6.916595 6.803786 2.896779 4.281218 3.816839 13 C 4.688240 6.136307 2.741129 2.421617 2.518675 14 C 3.349061 4.910689 2.960809 1.379185 1.911649 15 C 3.677646 3.695062 2.419806 2.480529 2.911914 16 C 3.537707 2.338464 3.597809 2.802786 3.115789 17 C 4.644391 1.341837 3.985779 4.126769 4.327540 18 C 5.576901 2.406852 3.566685 5.044829 5.286892 19 C 5.777550 3.573206 2.345583 4.841436 5.065445 20 C 5.095796 4.064015 1.349312 3.786252 4.021667 21 C 2.868031 4.865601 3.263887 2.399363 3.203646 22 C 1.743710 5.002912 4.685567 2.898332 3.849624 23 C 1.714023 5.962424 7.068602 4.493984 5.398888 24 C 2.543257 6.133018 6.679752 4.928506 5.885576 25 C 3.989069 7.155953 7.741337 6.384769 7.345218 26 C 4.700841 8.030017 9.075457 7.347023 8.293429 27 C 6.077143 9.115327 10.126390 8.682112 9.635413 28 C 6.764227 9.414255 10.020241 9.154268 10.116639 29 C 6.302422 8.692398 8.838465 8.413406 9.367118 30 C 4.985993 7.547169 7.618524 7.027825 7.980456 31 C 8.197788 10.676024 11.284591 10.585236 11.547835 32 H 7.361333 6.707708 5.274744 4.631901 3.698027 33 H 7.418538 7.315434 2.690910 4.967027 4.657440 34 H 2.937016 2.588739 4.475493 2.435047 2.754717 35 H 6.192628 2.679530 4.498711 6.012914 6.304993 36 H 3.745118 5.611447 3.076155 3.329001 4.064980 37 H 2.444177 6.549557 8.098896 5.260865 6.108052 38 H 4.422231 8.037806 9.403874 7.198289 8.111930 39 H 6.774837 9.876224 11.139672 9.474724 10.415121 40 H 7.130226 9.174649 8.989738 9.035151 9.972136 41 H 4.923340 7.133107 6.698031 6.582744 7.508699 42 H 5.270547 6.515613 2.260239 3.356422 3.554379 43 H 4.715282 6.956561 3.797915 2.586285 2.717121 6 7 8 9 10 6 N 0.000000 7 N 2.250909 0.000000 8 N 2.184948 1.350377 0.000000 9 N 8.182208 6.613972 6.142435 0.000000 10 N 15.679963 14.229160 13.668408 7.617153 0.000000 11 C 1.355237 1.320843 2.088372 7.811469 15.412518 12 C 1.322254 2.198644 1.340963 7.190865 14.595438 13 C 3.609449 2.432217 1.454955 4.901415 12.349390 14 C 4.488378 2.864821 2.437926 3.775629 11.377423 15 C 4.915956 3.692407 3.264298 3.600357 10.978568 16 C 5.555791 4.181300 4.192759 4.008437 11.112536 17 C 6.123026 5.109657 5.112007 4.808429 11.352008 18 C 6.363078 5.764841 5.467408 5.080259 11.220645 19 C 5.578142 5.239179 4.671200 5.042026 11.450122 20 C 4.687410 4.162667 3.462788 4.531541 11.493098 21 C 5.775363 4.322391 3.753796 2.410072 9.955256 22 C 7.085284 5.389046 5.041866 1.300428 8.874878 23 C 9.194728 7.251609 7.177769 2.308183 7.766637 24 C 9.301702 7.561760 7.250233 1.377880 6.863538 25 C 10.628417 8.974111 8.577724 2.459862 5.388437 26 C 11.808602 10.036632 9.746338 3.743153 4.831453 27 C 13.042467 11.338198 10.981375 4.881192 3.509006 28 C 13.212738 11.682037 11.180724 5.072628 2.595995 29 C 12.179945 10.794291 10.188427 4.225031 3.509271 30 C 10.852222 9.419812 8.846941 2.838679 4.832726 31 C 14.573854 13.090563 12.553282 6.477041 1.158030 32 H 2.151776 2.100863 3.129000 8.564679 16.168170 33 H 2.153078 3.226270 2.128843 7.334068 14.511172 34 H 5.897621 4.200927 4.476143 4.095693 11.190662 35 H 7.401456 6.848672 6.547937 5.493305 10.939217 36 H 6.015843 4.868395 4.027362 2.570688 9.722564 37 H 10.054531 8.028925 8.069427 3.351700 7.732270 38 H 11.851596 9.951528 9.797243 4.099590 5.634608 39 H 13.955257 12.179425 11.888008 5.847150 3.488643 40 H 12.498295 11.270003 10.563548 4.858419 3.489210 41 H 10.072539 8.790462 8.115958 2.463496 5.650763 42 H 3.932036 3.305318 2.070183 4.945796 12.132729 43 H 4.146431 2.796568 2.086474 5.127490 12.456116 11 12 13 14 15 11 C 0.000000 12 C 2.093083 0.000000 13 C 3.481725 2.537131 0.000000 14 C 4.058766 3.622993 1.516483 0.000000 15 C 4.630245 4.123233 2.682775 1.560979 0.000000 16 C 5.026350 5.057843 3.890864 2.586392 1.481492 17 C 5.718387 5.738729 4.980529 3.820018 2.454160 18 C 6.262984 5.854032 5.294630 4.365532 2.817869 19 C 5.706589 4.907785 4.481073 3.867526 2.423298 20 C 4.783681 3.852713 3.153287 2.665968 1.471799 21 C 5.472030 4.789842 2.596787 1.469768 1.577281 22 C 6.610910 6.175856 3.881193 2.616049 2.671872 23 C 8.507311 8.406385 6.082095 4.783905 4.869817 24 C 8.797619 8.378445 6.036782 4.829436 4.723114 25 C 10.196641 9.648389 7.316287 6.184791 5.963985 26 C 11.283109 10.874157 8.501442 7.331789 7.179418 27 C 12.574947 12.065651 9.705786 8.583014 8.358054 28 C 12.881696 12.164949 9.877492 8.846300 8.505554 29 C 11.952960 11.092561 8.887625 7.932377 7.518502 30 C 10.587815 9.787902 7.557953 6.561028 6.185722 31 C 14.280673 13.503636 11.239816 10.244325 9.867594 32 H 1.080351 3.137410 4.463985 4.874089 5.392652 33 H 3.152702 1.080374 2.872509 4.071933 4.445478 34 H 5.139085 5.500121 4.171125 2.766646 2.224232 35 H 7.325348 6.901532 6.326326 5.358846 3.800738 36 H 5.939862 4.879369 2.758672 2.181496 2.210396 37 H 9.280178 9.329237 7.023206 5.722597 5.843306 38 H 11.212848 10.992303 8.604972 7.386677 7.348009 39 H 13.428875 13.008051 10.624602 9.478465 9.295302 40 H 12.381676 11.370489 9.270247 8.414616 7.923554 41 H 9.910415 8.972806 6.839903 5.934704 5.484559 42 H 4.145092 2.665497 1.087028 2.177605 2.912168 43 H 3.901869 3.166329 1.093326 2.117254 3.553018 16 17 18 19 20 16 C 0.000000 17 C 1.346627 0.000000 18 C 2.416211 1.452969 0.000000 19 C 2.758960 2.369254 1.346105 0.000000 20 C 2.442426 2.733684 2.358392 1.332769 0.000000 21 C 2.635719 3.735085 4.063862 3.638206 2.650304 22 C 3.088674 4.139212 4.661084 4.591473 3.875106 23 C 4.716199 5.576850 6.322174 6.624739 6.135112 24 C 4.820733 5.567901 6.006035 6.185854 5.769953 25 C 6.076136 6.648161 6.898326 7.102431 6.835817 26 C 7.139320 7.692680 8.056718 8.377033 8.135728 27 C 8.347682 8.798054 9.028850 9.348764 9.199042 28 C 8.633194 8.990396 8.995599 9.219027 9.149331 29 C 7.788663 8.125872 7.984342 8.087123 8.024710 30 C 6.478636 6.916192 6.870634 6.947326 6.785674 31 C 9.999222 10.284570 10.206453 10.434027 10.432838 32 H 5.544828 6.155922 6.826415 6.427091 5.617345 33 H 5.554236 6.156186 6.029330 4.912822 3.902928 34 H 1.082995 2.110126 3.400598 3.841708 3.432911 35 H 3.304178 2.190288 1.088587 2.162424 3.331263 36 H 3.477767 4.391011 4.382433 3.706314 2.727076 37 H 5.538586 6.342599 7.177463 7.586161 7.140440 38 H 7.183335 7.805981 8.353842 8.743745 8.443726 39 H 9.205201 9.652998 9.955876 10.337415 10.191747 40 H 8.291174 8.544514 8.223001 8.238670 8.248023 41 H 5.939897 6.358632 6.163980 6.098335 5.930457 42 H 4.316025 5.255465 5.274653 4.259793 2.958394 43 H 4.670214 5.864310 6.283187 5.524099 4.197071 21 22 23 24 25 21 C 0.000000 22 C 1.477826 0.000000 23 C 3.889518 2.424033 0.000000 24 C 3.613830 2.216911 1.368230 0.000000 25 C 4.865856 3.587768 2.539881 1.475228 0.000000 26 C 6.100953 4.723414 3.020308 2.507342 1.401430 27 C 7.285695 5.975240 4.404374 3.778557 2.422141 28 C 7.450697 6.306143 5.207775 4.267560 2.792443 29 C 6.488191 5.517822 4.955832 3.765191 2.422343 30 C 5.126287 4.131431 3.774848 2.485957 1.400776 31 C 8.831497 7.726760 6.621598 5.705513 4.230407 32 H 6.297445 7.325532 9.052085 9.463271 10.891793 33 H 5.005025 6.456949 8.791558 8.601633 9.775836 34 H 2.958441 3.054300 4.257351 4.664251 6.007729 35 H 4.882483 5.287302 6.703289 6.300304 7.007322 36 H 1.085498 2.132711 4.487621 3.914843 4.949186 37 H 4.931490 3.482853 1.080116 2.213061 2.945926 38 H 6.298431 4.843738 2.718568 2.735384 2.162863 39 H 8.231147 6.870150 5.065381 4.654269 3.406317 40 H 6.949222 6.155165 5.899465 4.635130 3.406695 41 H 4.468712 3.732908 4.043191 2.677152 2.147303 42 H 2.751426 4.143578 6.476968 6.201799 7.348639 43 H 3.087691 4.117414 6.093150 6.141889 7.421234 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407581 1.400262 0.000000 29 C 2.790608 2.428156 1.399026 0.000000 30 C 2.416021 2.790840 2.407710 1.386857 0.000000 31 C 3.721625 2.455575 1.437965 2.455486 3.722588 32 H 11.915217 13.234547 13.615039 12.740998 11.366009 33 H 11.059732 12.181728 12.161633 11.015634 9.766402 34 H 6.924873 8.204668 8.662488 7.960901 6.634078 35 H 8.108877 8.964918 8.855501 7.868057 6.881780 36 H 6.273268 7.337347 7.316536 6.226894 4.935200 37 H 2.908792 4.244434 5.283961 5.315358 4.317332 38 H 1.084476 2.132772 3.385561 3.875017 3.404186 39 H 2.148888 1.084069 2.156924 3.408921 3.874887 40 H 3.874815 3.409100 2.155678 1.084230 2.150278 41 H 3.394468 3.874147 3.393456 2.147261 1.083367 42 H 8.615940 9.730744 9.748972 8.657697 7.388344 43 H 8.524272 9.740118 9.984075 9.070034 7.752969 31 32 33 34 35 31 C 0.000000 32 H 15.027448 0.000000 33 H 13.451902 4.168900 0.000000 34 H 10.058609 5.528288 6.131225 0.000000 35 H 9.980057 7.855798 7.020196 4.186038 0.000000 36 H 8.635700 6.863045 4.858796 3.969421 5.131095 37 H 6.626238 9.746630 9.768563 4.951881 7.500765 38 H 4.586277 11.770581 11.275653 6.807973 8.466017 39 H 2.674241 14.048227 13.163041 8.981533 9.871966 40 H 2.674227 13.215046 11.195802 8.583513 8.045000 41 H 4.599884 10.737678 8.880205 6.245886 6.218764 42 H 11.057585 5.194289 2.568208 4.800064 6.248497 43 H 11.346554 4.809675 3.514644 4.755870 7.300100 36 37 38 39 40 36 H 0.000000 37 H 5.560212 0.000000 38 H 6.626781 2.240879 0.000000 39 H 8.338567 4.694404 2.459280 0.000000 40 H 6.545946 6.338445 4.959196 4.302018 0.000000 41 H 4.126735 4.792727 4.296609 4.958208 2.482298 42 H 2.485839 7.482403 8.850532 10.701639 8.920446 43 H 3.242196 6.968830 8.561151 10.613686 9.504269 41 42 43 41 H 0.000000 42 H 6.565196 0.000000 43 H 7.117583 1.780130 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277805 0.0637779 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3953653866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000375 -0.000168 0.000129 Rot= 1.000000 0.000002 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1845 685. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374052 A.U. after 6 cycles NFock= 6 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 0.000010490 -0.000009535 -0.000001210 2 9 0.000007058 0.000005067 0.000002897 3 9 0.000010451 -0.000002055 -0.000002199 4 8 0.000003024 -0.000007488 -0.000006362 5 1 -0.000000332 -0.000001211 0.000001425 6 7 0.000009940 0.000010744 0.000014290 7 7 -0.000013383 -0.000005923 0.000007964 8 7 0.000013349 0.000002709 -0.000016840 9 7 0.000006478 -0.000011814 0.000012507 10 7 -0.000002391 0.000000918 0.000003586 11 6 -0.000006913 -0.000013530 0.000009607 12 6 0.000003874 0.000017349 0.000002396 13 6 -0.000000799 0.000004613 -0.000006266 14 6 -0.000006970 0.000016462 0.000002591 15 6 0.000000398 -0.000001609 -0.000005295 16 6 -0.000005698 0.000003923 -0.000000150 17 6 -0.000002890 -0.000009484 0.000000058 18 6 0.000005564 0.000010336 -0.000005433 19 6 0.000000920 -0.000011794 0.000005715 20 6 -0.000010548 0.000012315 -0.000005565 21 6 0.000004142 -0.000003608 0.000000863 22 6 -0.000015008 0.000008482 -0.000018924 23 6 -0.000006225 0.000015274 0.000007755 24 6 -0.000011005 -0.000003653 -0.000003513 25 6 -0.000000909 -0.000001630 0.000002787 26 6 -0.000003064 0.000002891 -0.000006327 27 6 -0.000004266 0.000012923 0.000007993 28 6 0.000005916 -0.000006226 -0.000007471 29 6 -0.000007927 -0.000004626 0.000004636 30 6 0.000006118 -0.000006290 0.000007683 31 6 0.000001864 -0.000013866 -0.000008681 32 1 -0.000002373 0.000003581 -0.000002468 33 1 -0.000004527 0.000001591 0.000003676 34 1 0.000004154 0.000001502 -0.000000773 35 1 -0.000001005 0.000000454 0.000004622 36 1 0.000005644 -0.000002202 0.000003395 37 1 0.000001147 -0.000005981 -0.000003604 38 1 0.000005531 -0.000004957 -0.000001216 39 1 0.000001942 -0.000002482 -0.000001087 40 1 -0.000001220 -0.000004741 0.000001702 41 1 0.000000295 0.000001971 0.000000055 42 1 -0.000000088 -0.000001071 0.000001079 43 1 -0.000000758 0.000002669 -0.000005897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018924 RMS 0.000007016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021885 RMS 0.000004822 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 1.70D-08 DEPred=-3.02D-10 R=-5.60D+01 Trust test=-5.60D+01 RLast= 1.66D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00164 0.00244 0.00282 0.00708 Eigenvalues --- 0.01006 0.01094 0.01426 0.01642 0.01728 Eigenvalues --- 0.01743 0.01827 0.01884 0.01954 0.02005 Eigenvalues --- 0.02075 0.02109 0.02145 0.02155 0.02186 Eigenvalues --- 0.02198 0.02204 0.02231 0.02271 0.02298 Eigenvalues --- 0.02508 0.02570 0.02763 0.02810 0.03174 Eigenvalues --- 0.03329 0.03780 0.03891 0.05054 0.05366 Eigenvalues --- 0.05704 0.05992 0.06460 0.06733 0.06928 Eigenvalues --- 0.07381 0.07977 0.08999 0.09967 0.12079 Eigenvalues --- 0.12867 0.13615 0.14119 0.14480 0.15162 Eigenvalues --- 0.15283 0.15599 0.15785 0.15926 0.16000 Eigenvalues --- 0.16083 0.17331 0.17540 0.18965 0.20324 Eigenvalues --- 0.21745 0.22021 0.22261 0.22722 0.22829 Eigenvalues --- 0.23553 0.24291 0.24634 0.24738 0.24999 Eigenvalues --- 0.25329 0.25746 0.26952 0.27828 0.29006 Eigenvalues --- 0.29436 0.30525 0.31397 0.31603 0.32204 Eigenvalues --- 0.32388 0.33487 0.34160 0.34408 0.34867 Eigenvalues --- 0.35090 0.35176 0.35311 0.35423 0.35464 Eigenvalues --- 0.35489 0.35577 0.35826 0.35926 0.36110 Eigenvalues --- 0.36489 0.37151 0.37967 0.40319 0.42098 Eigenvalues --- 0.42508 0.43362 0.44634 0.45756 0.45926 Eigenvalues --- 0.46593 0.47808 0.48471 0.48929 0.49708 Eigenvalues --- 0.50058 0.50871 0.51881 0.52626 0.53199 Eigenvalues --- 0.54571 0.56201 0.56262 0.61044 0.62604 Eigenvalues --- 0.64825 0.67369 1.29686 Eigenvalue 1 is 1.49D-05 Eigenvector: D87 D88 D85 D86 D76 1 -0.49599 -0.49405 -0.47328 -0.47133 0.06665 D75 D92 D80 D78 D79 1 0.06583 -0.06216 0.06140 0.06128 0.06058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.41586575D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01635 0.32592 0.69044 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021848 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 3.29513 0.00000 0.00002 0.00000 0.00002 3.29515 R2 3.23903 0.00001 0.00003 -0.00000 0.00003 3.23907 R3 2.53570 -0.00001 -0.00002 -0.00000 -0.00002 2.53568 R4 2.54983 0.00001 0.00002 -0.00000 0.00002 2.54985 R5 1.84804 -0.00000 -0.00001 0.00001 -0.00000 1.84804 R6 2.60628 0.00001 0.00004 -0.00000 0.00003 2.60631 R7 2.56103 0.00002 0.00004 -0.00000 0.00004 2.56106 R8 2.49870 -0.00001 -0.00001 0.00000 -0.00001 2.49868 R9 2.55184 0.00000 0.00001 -0.00000 0.00000 2.55185 R10 2.49603 -0.00001 -0.00001 -0.00000 -0.00001 2.49602 R11 2.53405 -0.00001 -0.00002 0.00000 -0.00002 2.53404 R12 2.74947 -0.00002 -0.00003 0.00000 -0.00003 2.74944 R13 2.45745 0.00001 0.00001 0.00000 0.00001 2.45746 R14 2.60382 -0.00000 -0.00001 0.00000 -0.00001 2.60381 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 2.04161 -0.00000 -0.00001 -0.00000 -0.00001 2.04160 R18 2.86574 -0.00001 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06609 -0.00000 -0.00001 0.00000 -0.00001 2.06608 R21 2.94982 -0.00001 -0.00012 0.00001 -0.00012 2.94971 R22 2.77746 -0.00000 0.00001 0.00000 0.00001 2.77747 R23 2.79961 -0.00000 0.00004 0.00000 0.00004 2.79965 R24 2.78130 0.00000 0.00004 0.00000 0.00004 2.78134 R25 2.98063 0.00001 0.00004 -0.00001 0.00003 2.98066 R26 2.54476 -0.00001 -0.00002 0.00000 -0.00002 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74571 0.00000 0.00006 0.00000 0.00006 2.74577 R29 2.54377 -0.00000 -0.00005 0.00000 -0.00005 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51857 -0.00001 -0.00005 -0.00000 -0.00005 2.51851 R32 2.79269 0.00000 0.00001 0.00000 0.00001 2.79269 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58558 -0.00001 -0.00002 -0.00000 -0.00002 2.58556 R35 2.04112 0.00000 0.00001 -0.00000 0.00001 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 0.00000 2.78778 R37 2.64832 -0.00001 -0.00001 0.00000 -0.00001 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61845 0.00000 0.00001 -0.00000 0.00001 2.61846 R40 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64611 -0.00001 -0.00004 0.00000 -0.00003 2.64608 R42 2.04859 -0.00000 -0.00001 0.00000 -0.00000 2.04859 R43 2.64378 -0.00001 -0.00002 -0.00000 -0.00002 2.64375 R44 2.71736 -0.00001 -0.00001 -0.00000 -0.00002 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00001 2.62077 R46 2.04890 -0.00000 -0.00001 0.00000 -0.00001 2.04889 R47 2.04727 0.00000 0.00001 -0.00000 0.00001 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87029 0.00001 0.00002 -0.00001 0.00001 1.87030 A3 1.79476 0.00001 0.00002 0.00000 0.00002 1.79478 A4 1.79501 -0.00001 -0.00003 0.00000 -0.00002 1.79499 A5 1.91214 0.00002 0.00005 -0.00000 0.00004 1.91218 A6 2.09749 -0.00002 -0.00004 -0.00000 -0.00004 2.09745 A7 2.27354 -0.00000 -0.00001 0.00000 -0.00000 2.27353 A8 1.94953 0.00001 0.00003 0.00000 0.00003 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00001 1.99859 A10 2.15962 0.00000 -0.00001 -0.00000 -0.00001 2.15961 A11 2.12496 0.00000 0.00002 0.00000 0.00002 2.12498 A12 1.92424 -0.00001 -0.00003 0.00000 -0.00003 1.92421 A13 2.21690 0.00001 0.00006 -0.00001 0.00005 2.21695 A14 2.14203 0.00000 -0.00002 0.00000 -0.00002 2.14201 A15 1.92411 -0.00002 -0.00001 -0.00000 -0.00001 1.92410 A16 1.88817 0.00001 0.00002 0.00000 0.00002 1.88819 A17 1.90418 0.00000 -0.00004 0.00001 -0.00003 1.90415 A18 1.96315 0.00000 0.00001 -0.00001 -0.00000 1.96314 A19 1.87324 0.00001 0.00002 0.00001 0.00003 1.87327 A20 1.91043 -0.00000 -0.00001 -0.00000 -0.00001 1.91043 A21 1.97948 0.00000 -0.00001 0.00001 0.00000 1.97949 A22 2.00573 0.00000 0.00007 -0.00000 0.00007 2.00580 A23 2.00202 -0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11740 -0.00001 -0.00004 -0.00001 -0.00005 2.11735 A25 2.10857 -0.00000 -0.00005 0.00000 -0.00004 2.10852 A26 2.03191 0.00000 0.00005 -0.00000 0.00005 2.03196 A27 2.14727 -0.00000 0.00003 0.00000 0.00003 2.14730 A28 1.94756 0.00000 -0.00003 -0.00000 -0.00003 1.94753 A29 2.07661 -0.00000 -0.00010 0.00001 -0.00010 2.07651 A30 2.10654 0.00000 0.00006 0.00000 0.00006 2.10660 A31 2.10009 -0.00000 0.00001 -0.00000 0.00001 2.10011 A32 2.08544 -0.00000 -0.00005 0.00000 -0.00005 2.08539 A33 2.09755 0.00000 0.00004 -0.00000 0.00004 2.09759 A34 2.10965 0.00000 0.00003 0.00000 0.00003 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00001 2.07426 A36 2.08174 -0.00000 -0.00002 -0.00000 -0.00002 2.08172 A37 2.01762 -0.00000 -0.00009 0.00000 -0.00009 2.01753 A38 2.06527 -0.00000 0.00001 0.00000 0.00001 2.06528 A39 2.18086 0.00000 0.00004 -0.00000 0.00004 2.18090 A40 2.15326 0.00000 0.00014 -0.00000 0.00014 2.15339 A41 2.06062 -0.00001 0.00003 0.00000 0.00004 2.06066 A42 2.12895 0.00001 0.00006 0.00000 0.00006 2.12901 A43 2.08510 -0.00000 -0.00011 -0.00000 -0.00011 2.08499 A44 2.18387 0.00000 -0.00002 -0.00000 -0.00002 2.18385 A45 2.03213 -0.00000 0.00001 -0.00000 0.00000 2.03214 A46 2.12846 0.00000 -0.00004 0.00001 -0.00003 2.12844 A47 1.93499 -0.00000 0.00010 0.00000 0.00010 1.93510 A48 1.94950 -0.00000 0.00000 -0.00001 -0.00000 1.94950 A49 1.99289 -0.00001 -0.00002 -0.00000 -0.00003 1.99286 A50 2.19236 0.00000 0.00002 -0.00000 0.00002 2.19238 A51 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10006 -0.00001 -0.00006 0.00000 -0.00006 2.10000 A54 2.25098 0.00000 0.00006 -0.00001 0.00005 2.25103 A55 1.99651 -0.00000 -0.00001 -0.00000 -0.00001 1.99650 A56 2.07839 0.00000 -0.00001 0.00000 -0.00000 2.07839 A57 2.20828 0.00000 0.00001 -0.00000 0.00001 2.20829 A58 2.11661 -0.00000 -0.00002 -0.00000 -0.00002 2.11659 A59 2.08744 0.00001 0.00002 0.00000 0.00002 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 0.00000 2.07914 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10127 -0.00000 -0.00003 0.00000 -0.00002 2.10125 A63 2.07529 0.00000 0.00002 -0.00000 0.00002 2.07531 A64 2.08712 -0.00000 -0.00001 0.00000 -0.00001 2.08711 A65 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A66 2.09379 0.00000 0.00001 0.00000 0.00001 2.09380 A67 2.09999 0.00000 0.00002 -0.00000 0.00002 2.10000 A68 2.09091 -0.00000 -0.00002 0.00000 -0.00001 2.09090 A69 2.09229 -0.00000 -0.00001 0.00000 -0.00001 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09335 -0.00000 -0.00001 0.00000 -0.00001 2.09334 A72 2.10251 0.00000 0.00001 -0.00000 0.00001 2.10252 A73 2.10618 -0.00000 -0.00001 0.00000 -0.00001 2.10617 A74 2.07830 0.00000 0.00002 -0.00000 0.00002 2.07832 A75 2.09870 -0.00000 -0.00001 0.00000 -0.00001 2.09869 A76 3.14162 0.00001 0.00007 -0.00001 0.00006 3.14168 A77 3.14169 -0.00000 -0.00006 0.00000 -0.00006 3.14163 D1 0.00846 0.00001 0.00015 0.00001 0.00015 0.00861 D2 3.13776 0.00000 -0.00011 0.00001 -0.00010 3.13766 D3 -0.00895 -0.00000 -0.00010 -0.00000 -0.00011 -0.00905 D4 3.13173 0.00000 -0.00001 0.00001 -0.00000 3.13173 D5 -0.89806 0.00000 0.00001 0.00001 0.00001 -0.89805 D6 1.64435 -0.00000 0.00003 0.00000 0.00003 1.64438 D7 2.86384 0.00000 0.00010 -0.00001 0.00009 2.86393 D8 -0.00672 -0.00000 -0.00002 0.00000 -0.00002 -0.00674 D9 3.13464 -0.00000 -0.00009 0.00001 -0.00008 3.13457 D10 0.00546 0.00000 0.00005 0.00000 0.00005 0.00551 D11 -3.13145 0.00000 0.00010 0.00000 0.00011 -3.13134 D12 -0.00136 0.00000 0.00006 0.00000 0.00006 -0.00130 D13 3.13382 -0.00000 -0.00011 0.00002 -0.00009 3.13373 D14 0.00510 -0.00000 -0.00002 -0.00000 -0.00003 0.00508 D15 -3.13627 0.00000 0.00004 -0.00001 0.00004 -3.13623 D16 -0.00276 -0.00000 -0.00007 -0.00000 -0.00007 -0.00283 D17 3.13439 -0.00000 -0.00012 -0.00000 -0.00012 3.13426 D18 -3.13709 0.00000 0.00012 -0.00002 0.00010 -3.13699 D19 0.00006 0.00000 0.00007 -0.00002 0.00005 0.00011 D20 -0.82773 0.00000 0.00009 -0.00002 0.00007 -0.82766 D21 -2.98100 0.00000 0.00007 -0.00000 0.00007 -2.98093 D22 1.22520 0.00000 0.00009 -0.00001 0.00008 1.22529 D23 2.30595 -0.00000 -0.00012 -0.00000 -0.00012 2.30583 D24 0.15268 -0.00000 -0.00014 0.00001 -0.00012 0.15256 D25 -1.92431 -0.00000 -0.00012 0.00001 -0.00011 -1.92441 D26 -0.00543 -0.00001 -0.00015 -0.00000 -0.00015 -0.00558 D27 -3.13546 -0.00000 0.00009 -0.00001 0.00009 -3.13537 D28 -0.00176 0.00000 0.00007 0.00000 0.00007 -0.00169 D29 -3.13782 -0.00000 -0.00004 0.00002 -0.00002 -3.13784 D30 1.20784 0.00000 -0.00001 -0.00003 -0.00004 1.20780 D31 -1.29189 0.00000 -0.00007 -0.00002 -0.00010 -1.29199 D32 -2.59596 -0.00000 -0.00009 -0.00001 -0.00010 -2.59606 D33 -2.96637 -0.00000 0.00002 -0.00004 -0.00002 -2.96639 D34 0.81709 0.00000 -0.00005 -0.00003 -0.00008 0.81701 D35 -0.48698 -0.00000 -0.00006 -0.00002 -0.00009 -0.48707 D36 -0.86411 0.00000 0.00003 -0.00004 -0.00001 -0.86412 D37 2.91935 0.00000 -0.00004 -0.00004 -0.00007 2.91928 D38 1.61528 0.00000 -0.00005 -0.00003 -0.00008 1.61520 D39 -0.04004 0.00000 0.00014 -0.00001 0.00012 -0.03992 D40 -2.56017 0.00000 0.00005 -0.00000 0.00005 -2.56012 D41 2.45080 0.00000 0.00018 -0.00001 0.00017 2.45096 D42 -0.06933 0.00000 0.00009 -0.00000 0.00009 -0.06924 D43 0.07421 -0.00001 -0.00018 0.00002 -0.00016 0.07405 D44 2.66965 -0.00001 -0.00019 -0.00000 -0.00019 2.66946 D45 -2.39727 -0.00001 -0.00009 0.00000 -0.00009 -2.39736 D46 0.19817 -0.00001 -0.00010 -0.00002 -0.00013 0.19805 D47 -2.86978 0.00000 -0.00030 -0.00000 -0.00030 -2.87008 D48 0.28688 0.00000 -0.00029 -0.00000 -0.00029 0.28659 D49 -0.28085 -0.00000 -0.00021 -0.00001 -0.00022 -0.28107 D50 2.87581 -0.00000 -0.00019 -0.00001 -0.00020 2.87561 D51 2.29973 0.00000 -0.00031 -0.00000 -0.00031 2.29942 D52 -0.82679 0.00000 -0.00030 -0.00000 -0.00030 -0.82709 D53 0.06173 0.00000 0.00041 -0.00001 0.00041 0.06214 D54 3.06624 0.00000 0.00028 0.00001 0.00029 3.06653 D55 -2.48457 0.00000 0.00030 0.00001 0.00031 -2.48426 D56 0.51994 0.00000 0.00018 0.00002 0.00019 0.52014 D57 1.22895 0.00000 0.00047 -0.00000 0.00047 1.22942 D58 -2.04972 0.00000 0.00034 0.00001 0.00035 -2.04937 D59 -0.20666 0.00000 0.00017 -0.00000 0.00016 -0.20650 D60 -2.55858 -0.00000 0.00009 -0.00001 0.00007 -2.55851 D61 2.32192 0.00000 0.00002 0.00000 0.00002 2.32194 D62 -0.03000 0.00000 -0.00006 -0.00001 -0.00007 -0.03007 D63 3.13389 0.00000 0.00006 0.00001 0.00007 3.13396 D64 -0.21009 0.00000 0.00008 -0.00000 0.00008 -0.21001 D65 -0.02287 0.00000 0.00004 0.00001 0.00005 -0.02282 D66 2.91633 0.00000 0.00007 -0.00000 0.00007 2.91640 D67 -2.83382 -0.00000 0.00007 -0.00000 0.00007 -2.83375 D68 0.50779 0.00000 0.00023 -0.00001 0.00022 0.50800 D69 0.50604 -0.00000 0.00004 0.00001 0.00005 0.50609 D70 -2.43554 0.00000 0.00020 -0.00000 0.00020 -2.43534 D71 -0.27029 0.00000 -0.00006 -0.00000 -0.00006 -0.27035 D72 2.65627 -0.00000 -0.00023 0.00001 -0.00023 2.65605 D73 2.74693 -0.00000 -0.00019 0.00000 -0.00019 2.74673 D74 -0.25202 0.00000 -0.00006 -0.00001 -0.00007 -0.25209 D75 -0.11278 0.00000 0.00020 -0.00006 0.00013 -0.11265 D76 3.01583 -0.00000 -0.00007 -0.00006 -0.00013 3.01570 D77 1.20688 0.00000 0.00009 -0.00005 0.00003 1.20691 D78 -1.94769 -0.00000 -0.00018 -0.00005 -0.00023 -1.94792 D79 -2.73012 0.00000 0.00020 -0.00004 0.00017 -2.72996 D80 0.39849 -0.00000 -0.00006 -0.00004 -0.00010 0.39840 D81 0.00809 0.00000 0.00005 0.00000 0.00005 0.00813 D82 -3.13952 0.00001 0.00015 -0.00001 0.00014 -3.13938 D83 -3.13249 -0.00000 -0.00006 -0.00001 -0.00007 -3.13255 D84 0.00309 -0.00000 0.00005 -0.00002 0.00002 0.00312 D85 -3.06095 0.00000 0.00028 -0.00005 0.00024 -3.06072 D86 0.08198 0.00000 0.00025 -0.00003 0.00022 0.08220 D87 0.08690 -0.00000 0.00017 -0.00003 0.00014 0.08704 D88 -3.05335 -0.00000 0.00013 -0.00001 0.00012 -3.05322 D89 -3.13554 0.00000 0.00005 0.00002 0.00007 -3.13547 D90 0.01152 0.00000 0.00018 0.00001 0.00019 0.01171 D91 0.00471 0.00000 0.00009 -0.00000 0.00009 0.00480 D92 -3.13141 0.00000 0.00022 -0.00001 0.00021 -3.13120 D93 3.13666 -0.00000 -0.00008 -0.00002 -0.00010 3.13657 D94 -0.00391 0.00000 0.00001 -0.00002 -0.00001 -0.00392 D95 -0.00362 -0.00000 -0.00011 0.00000 -0.00011 -0.00373 D96 3.13899 -0.00000 -0.00003 0.00000 -0.00003 3.13896 D97 -0.00243 -0.00000 -0.00003 0.00000 -0.00002 -0.00245 D98 -3.14140 0.00000 0.00005 -0.00001 0.00004 -3.14136 D99 3.13377 -0.00000 -0.00015 0.00001 -0.00014 3.13364 D100 -0.00520 -0.00000 -0.00008 0.00000 -0.00008 -0.00528 D101 -0.00100 -0.00000 -0.00002 -0.00001 -0.00002 -0.00102 D102 -3.14100 -0.00000 -0.00005 -0.00001 -0.00006 -3.14106 D103 3.13799 -0.00000 -0.00009 0.00000 -0.00008 3.13790 D104 -0.00201 -0.00000 -0.00013 0.00000 -0.00012 -0.00213 D105 0.00208 -0.00000 -0.00001 0.00001 -0.00000 0.00208 D106 -3.14069 -0.00000 0.00002 0.00000 0.00002 -3.14067 D107 -3.14111 0.00000 0.00003 0.00001 0.00004 -3.14108 D108 -0.00070 0.00000 0.00006 0.00000 0.00006 -0.00064 D109 0.00026 0.00000 0.00008 -0.00000 0.00007 0.00033 D110 3.14082 -0.00000 -0.00001 -0.00000 -0.00002 3.14081 D111 -3.14015 0.00000 0.00005 0.00000 0.00005 -3.14010 D112 0.00042 -0.00000 -0.00004 0.00000 -0.00004 0.00038 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001384 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-1.700844D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647520 5.300801 7.297110 2 9 0 -1.111885 7.919980 3.842936 3 9 0 3.888163 9.620408 3.883483 4 8 0 3.115729 5.624549 4.903920 5 1 0 3.257708 5.387608 3.965801 6 7 0 5.256024 7.457586 0.950124 7 7 0 4.349659 6.053493 2.457986 8 7 0 4.951279 7.088933 3.082039 9 7 0 2.054269 7.542769 8.479325 10 7 0 -0.391449 9.413758 15.446299 11 6 0 4.555652 6.320516 1.180927 12 6 0 5.483184 7.915253 2.169663 13 6 0 4.939662 7.174088 4.534440 14 6 0 3.540014 6.927150 5.063339 15 6 0 2.419437 8.005248 4.927423 16 6 0 1.063671 7.508710 4.595417 17 6 0 0.117001 8.359182 4.155087 18 6 0 0.345105 9.790575 4.256524 19 6 0 1.632632 10.179532 4.202594 20 6 0 2.658375 9.344303 4.365202 21 6 0 3.075597 7.577949 6.296632 22 6 0 2.296471 6.917844 7.364904 23 6 0 1.009627 5.522433 8.872516 24 6 0 1.323957 6.765018 9.351272 25 6 0 0.953307 7.318421 10.667579 26 6 0 0.295329 6.536318 11.626415 27 6 0 -0.053747 7.070343 12.856429 28 6 0 0.257494 8.404911 13.144070 29 6 0 0.917800 9.195930 12.197746 30 6 0 1.261211 8.651177 10.969464 31 6 0 -0.102003 8.963685 14.419315 32 1 0 4.187657 5.673168 0.398187 33 1 0 6.010791 8.819199 2.437456 34 1 0 0.834846 6.457870 4.722888 35 1 0 -0.486525 10.426354 4.555184 36 1 0 3.702642 8.372154 6.689527 37 1 0 0.445919 4.733571 9.348528 38 1 0 0.055642 5.499386 11.418050 39 1 0 -0.562463 6.461623 13.595259 40 1 0 1.156546 10.228327 12.427318 41 1 0 1.772066 9.254377 10.228606 42 1 0 5.325945 8.149154 4.820205 43 1 0 5.585142 6.392347 4.943812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138651 0.000000 3 F 5.944101 5.281437 0.000000 4 O 2.826271 4.926196 4.195811 0.000000 5 H 3.701062 5.051865 4.280285 0.977940 0.000000 6 N 7.612966 7.009453 3.892741 4.855244 4.168019 7 N 5.593319 5.935513 3.868837 2.772935 1.977186 8 N 5.646155 6.166973 2.860226 2.972022 2.558071 9 N 2.567002 5.626982 5.366704 4.194017 5.144403 10 N 9.353239 11.721281 12.331119 11.738830 12.701498 11 C 6.848704 6.462627 4.317249 4.051965 3.210996 12 C 6.916530 6.804028 2.896347 4.281160 3.816784 13 C 4.688256 6.136428 2.741145 2.421635 2.518696 14 C 3.349071 4.910728 2.960896 1.379202 1.911668 15 C 3.677677 3.695080 2.419857 2.480545 2.911950 16 C 3.537639 2.338464 3.597759 2.802887 3.115973 17 C 4.644189 1.341826 3.985740 4.126904 4.327831 18 C 5.576694 2.406865 3.566703 5.044923 5.287144 19 C 5.777393 3.573136 2.345607 4.841416 5.065519 20 C 5.095863 4.064027 1.349320 3.786286 4.021711 21 C 2.868059 4.865451 3.264229 2.399380 3.203674 22 C 1.743720 5.002541 4.685897 2.898316 3.849610 23 C 1.714040 5.962023 7.068933 4.493979 5.398879 24 C 2.543267 6.132620 6.680204 4.928494 5.885571 25 C 3.989083 7.155602 7.741866 6.384750 7.345212 26 C 4.700830 8.029777 9.075961 7.346966 8.293385 27 C 6.077139 9.115075 10.126957 8.682067 9.635383 28 C 6.764216 9.413897 10.020861 9.154233 10.116621 29 C 6.302440 8.691981 8.839130 8.413415 9.367145 30 C 4.986024 7.546763 7.619147 7.027839 7.980487 31 C 8.197765 10.675626 11.285233 10.585196 11.547811 32 H 7.361121 6.708174 5.274248 4.631742 3.697867 33 H 7.418456 7.315495 2.690442 4.966952 4.657373 34 H 2.936982 2.588792 4.475376 2.435082 2.754796 35 H 6.192221 2.679606 4.498735 6.012918 6.305206 36 H 3.745115 5.611346 3.076758 3.328992 4.064992 37 H 2.444159 6.549161 8.099194 5.260824 6.108001 38 H 4.422178 8.037708 9.404293 7.198172 8.111827 39 H 6.774822 9.876056 11.140224 9.474658 10.415069 40 H 7.130259 9.174195 8.990462 9.035191 9.972197 41 H 4.923407 7.132641 6.698689 6.582808 7.508779 42 H 5.270577 6.515614 2.260366 3.356440 3.554398 43 H 4.715332 6.956706 3.797948 2.586330 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182136 6.613870 6.142420 0.000000 10 N 15.679912 14.229046 13.668375 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412423 12 C 1.322247 2.198672 1.340954 7.190829 14.595406 13 C 3.609401 2.432179 1.454941 4.901381 12.349313 14 C 4.488272 2.864727 2.437907 3.775630 11.377411 15 C 4.915797 3.692319 3.264245 3.600451 10.978694 16 C 5.555771 4.181385 4.192853 4.008390 11.112525 17 C 6.123253 5.109966 5.112261 4.808178 11.351745 18 C 6.363351 5.765151 5.467643 5.079953 11.220319 19 C 5.578219 5.239284 4.671281 5.041897 11.450075 20 C 4.687242 4.162613 3.462746 4.531719 11.493344 21 C 5.775283 4.322314 3.753788 2.410082 9.955250 22 C 7.085173 5.388926 5.041846 1.300434 8.874877 23 C 9.194618 7.251485 7.177755 2.308167 7.766598 24 C 9.301617 7.561649 7.250218 1.377877 6.863511 25 C 10.628343 8.974000 8.577696 2.459859 5.388410 26 C 11.808489 10.036473 9.746261 3.743126 4.831443 27 C 13.042382 11.338059 10.981317 4.881185 3.508997 28 C 13.212685 11.681925 11.180692 5.072626 2.595988 29 C 12.179944 10.794234 10.188450 4.225063 3.509227 30 C 10.852205 9.419752 8.846958 2.838715 4.832687 31 C 14.573809 13.090451 12.553254 6.477037 1.158032 32 H 2.151788 2.100873 3.128989 8.564552 16.168052 33 H 2.153095 3.226284 2.128820 7.333997 14.511105 34 H 5.897457 4.200859 4.476119 4.095707 11.190738 35 H 7.401818 6.849002 6.548148 5.492685 10.938500 36 H 6.015827 4.868342 4.027371 2.570678 9.722529 37 H 10.054380 8.028758 8.069380 3.351701 7.732279 38 H 11.851413 9.951299 9.797091 4.099516 5.634624 39 H 13.955148 12.179259 11.887921 5.847131 3.488652 40 H 12.498348 11.269995 10.563618 4.858475 3.489134 41 H 10.072569 8.790460 8.116031 2.463580 5.650709 42 H 3.932007 3.305299 2.070184 4.945778 12.132670 43 H 4.146395 2.796528 2.086435 5.127415 12.455954 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058650 3.622929 1.516485 0.000000 15 C 4.630115 4.123091 2.682685 1.560917 0.000000 16 C 5.026378 5.057831 3.890886 2.586394 1.481512 17 C 5.718690 5.738894 4.980604 3.820033 2.454177 18 C 6.263331 5.854201 5.294638 4.365500 2.817862 19 C 5.706709 4.907802 4.480989 3.867425 2.423211 20 C 4.783571 3.852547 3.153212 2.665955 1.471819 21 C 5.471941 4.789793 2.596760 1.469774 1.577297 22 C 6.610769 6.175799 3.881191 2.616044 2.671869 23 C 8.507160 8.406339 6.082108 4.783923 4.869877 24 C 8.797498 8.378408 6.036765 4.829448 4.723208 25 C 10.196532 9.648345 7.316232 6.184792 5.964115 26 C 11.282958 10.874073 8.501334 7.331759 7.179561 27 C 12.574822 12.065589 9.705689 8.582999 8.358219 28 C 12.881601 12.164917 9.877416 8.846295 8.505705 29 C 11.952919 11.092579 8.887603 7.932411 7.518660 30 C 10.587765 9.787907 7.557931 6.561061 6.185869 31 C 14.280582 13.503611 11.239742 10.244319 9.867740 32 H 1.080353 3.137430 4.463952 4.873967 5.392511 33 H 3.152731 1.080371 2.872464 4.071836 4.445253 34 H 5.138944 5.499997 4.171090 2.766597 2.224217 35 H 7.325781 6.901721 6.326228 5.358700 3.800649 36 H 5.939824 4.879370 2.758619 2.181507 2.210485 37 H 9.279979 9.329161 7.023197 5.722592 5.843357 38 H 11.212628 10.992146 8.604787 7.386590 7.348137 39 H 13.428724 13.007964 10.624473 9.478433 9.295477 40 H 12.381689 11.370558 9.270268 8.414682 7.923724 41 H 9.910418 8.972860 6.839941 5.934780 5.484702 42 H 4.145070 2.665484 1.087028 2.177604 2.912043 43 H 3.901834 3.166313 1.093320 2.117274 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635673 3.734948 4.063661 3.638047 2.650379 22 C 3.088523 4.138897 4.660734 4.591242 3.875164 23 C 4.716121 5.576564 6.321868 6.624567 6.135222 24 C 4.820683 5.567624 6.005714 6.185715 5.770120 25 C 6.076146 6.647943 6.898049 7.102357 6.836038 26 C 7.139386 7.692553 8.056548 8.377023 8.135969 27 C 8.347761 8.797932 9.028683 9.348786 9.199318 28 C 8.633225 8.990197 8.995344 9.219017 9.149602 29 C 7.788672 8.125626 7.984022 8.087084 8.024984 30 C 6.478636 6.915939 6.870301 6.947255 6.785924 31 C 9.999237 10.284346 10.206174 10.434014 10.433109 32 H 5.544839 6.156233 6.826786 6.427207 5.617218 33 H 5.554113 6.156186 6.029309 4.912687 3.902644 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477786 4.390942 4.382291 3.706264 2.727280 37 H 5.538509 6.342324 7.177184 7.586002 7.140543 38 H 7.183441 7.805948 8.353774 8.743768 8.443949 39 H 9.205317 9.652940 9.955781 10.337478 10.192036 40 H 8.291177 8.544247 8.222648 8.238636 8.248316 41 H 5.939865 6.358321 6.163562 6.098211 5.930695 42 H 4.315979 5.255435 5.274540 4.259630 2.958267 43 H 4.670262 5.864392 6.283176 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539881 1.475229 0.000000 26 C 6.100940 4.723410 3.020289 2.507320 1.401423 27 C 7.285698 5.975251 4.404356 3.778547 2.422141 28 C 7.450703 6.306152 5.207740 4.267541 2.792422 29 C 6.488228 5.517860 4.955822 3.765197 2.422336 30 C 5.126321 4.131472 3.774854 2.485976 1.400777 31 C 8.831500 7.726763 6.621550 5.705485 4.230378 32 H 6.297343 7.325364 9.051898 9.463121 10.891662 33 H 5.004928 6.456862 8.791490 8.601565 9.775756 34 H 2.958414 3.054205 4.257347 4.664280 6.007823 35 H 4.882087 5.286704 6.702707 6.299658 7.006693 36 H 1.085501 2.132714 4.487614 3.914833 4.949151 37 H 4.931507 3.482866 1.080120 2.213083 2.945979 38 H 6.298370 4.843689 2.718522 2.735328 2.162845 39 H 8.231137 6.870150 5.065357 4.654251 3.406313 40 H 6.949286 6.155223 5.899461 4.635148 3.406690 41 H 4.468784 3.732985 4.043228 2.677204 2.147321 42 H 2.751396 4.143589 6.476997 6.201799 7.348596 43 H 3.087651 4.117425 6.093177 6.141847 7.421120 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790840 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915047 13.234402 13.614923 12.740935 11.365937 33 H 11.059612 12.181630 12.161564 11.015614 9.766365 34 H 6.925021 8.204828 8.662598 7.960990 6.634161 35 H 8.108390 8.964418 8.854873 7.867327 6.881048 36 H 6.273192 7.337292 7.316505 6.226912 4.935210 37 H 2.908839 4.244471 5.283974 5.315389 4.317380 38 H 1.084478 2.132793 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155660 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615848 9.730664 9.748914 8.657690 7.388334 43 H 8.524085 9.739931 9.983911 9.069935 7.752881 31 32 33 34 35 31 C 0.000000 32 H 15.027333 0.000000 33 H 13.451843 4.168927 0.000000 34 H 10.058703 5.528122 6.131026 0.000000 35 H 9.979397 7.856295 7.020173 4.186050 0.000000 36 H 8.635674 6.862997 4.858756 3.969433 5.130719 37 H 6.626233 9.746387 9.768474 4.951870 7.500226 38 H 4.586264 11.770350 11.275461 6.808160 8.465689 39 H 2.674211 14.048061 13.162917 8.981729 9.871566 40 H 2.674195 13.215033 11.195833 8.583594 8.044215 41 H 4.599856 10.737657 8.880213 6.245940 6.217917 42 H 11.057532 5.194271 2.568164 4.799988 6.248255 43 H 11.346390 4.809667 3.514628 4.755882 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626638 2.240917 0.000000 39 H 8.338488 4.694435 2.459307 0.000000 40 H 6.546009 6.338477 4.959183 4.301992 0.000000 41 H 4.126806 4.792796 4.296608 4.958210 2.482293 42 H 2.485801 7.482418 8.850363 10.701527 8.920483 43 H 3.242061 6.968836 8.560871 10.613453 9.504213 41 42 43 41 H 0.000000 42 H 6.565240 0.000000 43 H 7.117571 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637784 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062794205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000284 0.000103 -0.000086 Rot= 1.000000 -0.000001 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 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2042 1750. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 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 -0.000000124 -0.000000100 -0.000001068 2 9 0.000000153 0.000001340 -0.000000109 3 9 0.000000320 0.000001319 0.000000913 4 8 0.000000250 0.000000969 -0.000000909 5 1 0.000000165 0.000001115 -0.000000854 6 7 0.000000386 0.000002493 0.000000190 7 7 0.000000074 0.000001585 -0.000000442 8 7 0.000000207 0.000001511 0.000000219 9 7 -0.000000030 -0.000000690 -0.000000333 10 7 -0.000000474 -0.000003701 0.000000470 11 6 0.000000559 0.000002782 -0.000000299 12 6 0.000000354 0.000002005 -0.000000013 13 6 -0.000000156 0.000000939 0.000000159 14 6 0.000000008 0.000000950 -0.000000006 15 6 -0.000000089 0.000001073 -0.000000167 16 6 0.000000328 0.000001083 -0.000000072 17 6 0.000000269 0.000001845 0.000000355 18 6 0.000000220 0.000000843 0.000000963 19 6 0.000000092 0.000001618 0.000001019 20 6 0.000000149 0.000000658 0.000001030 21 6 0.000000277 0.000000050 -0.000000006 22 6 -0.000000001 -0.000000248 -0.000000100 23 6 -0.000000085 -0.000001049 -0.000001086 24 6 -0.000000200 -0.000000929 -0.000000493 25 6 -0.000000312 -0.000001456 -0.000000107 26 6 -0.000000356 -0.000001984 -0.000000547 27 6 -0.000000450 -0.000002531 -0.000000352 28 6 -0.000000348 -0.000002811 0.000000048 29 6 -0.000000303 -0.000002253 0.000000658 30 6 -0.000000217 -0.000001918 0.000000278 31 6 -0.000000618 -0.000003153 0.000000899 32 1 0.000000384 0.000002813 -0.000000627 33 1 0.000000387 0.000001880 0.000000863 34 1 0.000000096 0.000000956 -0.000000511 35 1 0.000000374 0.000000981 0.000000931 36 1 -0.000000007 0.000000104 0.000000439 37 1 -0.000000281 -0.000001031 -0.000001367 38 1 -0.000000390 -0.000001927 -0.000001061 39 1 -0.000000450 -0.000002824 -0.000000674 40 1 -0.000000319 -0.000002381 0.000001108 41 1 -0.000000163 -0.000001428 0.000000649 42 1 0.000000238 0.000000806 0.000000418 43 1 0.000000084 0.000000692 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000090 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 131 145 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 212 DE= -1.69D-08 DEPred=-1.70D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.57D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00001 0.00034 0.00209 0.00246 0.00607 Eigenvalues --- 0.00821 0.01021 0.01402 0.01490 0.01676 Eigenvalues --- 0.01732 0.01805 0.01892 0.01961 0.01990 Eigenvalues --- 0.02070 0.02075 0.02112 0.02141 0.02166 Eigenvalues --- 0.02187 0.02202 0.02224 0.02286 0.02314 Eigenvalues --- 0.02403 0.02565 0.02674 0.02859 0.02996 Eigenvalues --- 0.03331 0.03649 0.03873 0.04858 0.05351 Eigenvalues --- 0.05676 0.06007 0.06447 0.06677 0.06870 Eigenvalues --- 0.07383 0.07894 0.08989 0.09846 0.11733 Eigenvalues --- 0.12801 0.12980 0.14148 0.14416 0.15200 Eigenvalues --- 0.15238 0.15618 0.15760 0.15883 0.16000 Eigenvalues --- 0.16086 0.17532 0.17996 0.18931 0.20100 Eigenvalues --- 0.21632 0.21840 0.22194 0.22497 0.22847 Eigenvalues --- 0.23313 0.24119 0.24556 0.24765 0.24935 Eigenvalues --- 0.25329 0.25770 0.26942 0.27741 0.28916 Eigenvalues --- 0.29381 0.30237 0.31124 0.31521 0.32312 Eigenvalues --- 0.32500 0.33807 0.34181 0.34470 0.34855 Eigenvalues --- 0.35119 0.35177 0.35222 0.35411 0.35453 Eigenvalues --- 0.35483 0.35532 0.35764 0.35914 0.36138 Eigenvalues --- 0.36530 0.36646 0.37939 0.40086 0.42175 Eigenvalues --- 0.42525 0.43416 0.43959 0.45750 0.45869 Eigenvalues --- 0.46044 0.47870 0.48872 0.49233 0.49333 Eigenvalues --- 0.50205 0.50969 0.51575 0.52704 0.52830 Eigenvalues --- 0.53970 0.56112 0.56741 0.61623 0.62556 Eigenvalues --- 0.64247 0.67453 1.29155 Eigenvalue 1 is 1.29D-05 Eigenvector: D87 D85 D88 D86 D57 1 0.43204 0.41731 0.41346 0.39873 -0.18113 D53 D58 D51 D52 D54 1 -0.16693 -0.15815 0.14800 0.14495 -0.14394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.27538149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06324 -0.06324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29516 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00001 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05418 -0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06607 R21 2.94971 0.00000 -0.00001 -0.00001 -0.00001 2.94969 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79966 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00001 2.74578 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 -0.00000 0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 0.00000 -0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 -0.00000 2.71734 R45 2.62077 0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87031 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00001 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 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 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00001 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14201 -0.00000 -0.00000 -0.00001 -0.00001 2.14200 A15 1.92410 0.00000 -0.00000 0.00001 0.00001 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00001 -0.00000 1.87326 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 0.00000 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0.00033 0.00000 0.00000 -0.00000 0.00000 0.00034 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.058938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647592 5.300775 7.297112 2 9 0 -1.111952 7.920008 3.843142 3 9 0 3.888089 9.620408 3.883382 4 8 0 3.115754 5.624546 4.903902 5 1 0 3.257751 5.387593 3.965789 6 7 0 5.256041 7.457559 0.950085 7 7 0 4.349713 6.053463 2.457967 8 7 0 4.951287 7.088940 3.082006 9 7 0 2.054301 7.542760 8.479313 10 7 0 -0.391538 9.413803 15.446226 11 6 0 4.555710 6.320468 1.180905 12 6 0 5.483171 7.915259 2.169615 13 6 0 4.939664 7.174111 4.534406 14 6 0 3.540022 6.927153 5.063313 15 6 0 2.419439 8.005238 4.927416 16 6 0 1.063655 7.508706 4.595469 17 6 0 0.116952 8.359193 4.155242 18 6 0 0.345065 9.790587 4.256720 19 6 0 1.632588 10.179538 4.202711 20 6 0 2.658342 9.344303 4.365209 21 6 0 3.075623 7.577944 6.296617 22 6 0 2.296515 6.917831 7.364897 23 6 0 1.009700 5.522406 8.872518 24 6 0 1.323996 6.765005 9.351261 25 6 0 0.953320 7.318417 10.667557 26 6 0 0.295243 6.536349 11.626353 27 6 0 -0.053855 7.070384 12.856356 28 6 0 0.257457 8.404932 13.144022 29 6 0 0.917858 9.195917 12.197736 30 6 0 1.261295 8.651151 10.969467 31 6 0 -0.102070 8.963718 14.419254 32 1 0 4.187748 5.673088 0.398177 33 1 0 6.010745 8.819227 2.437398 34 1 0 0.834846 6.457858 4.722905 35 1 0 -0.486544 10.426350 4.555473 36 1 0 3.702665 8.372152 6.689510 37 1 0 0.446011 4.733535 9.348539 38 1 0 0.055486 5.499439 11.417964 39 1 0 -0.562648 6.461693 13.595156 40 1 0 1.156654 10.228299 12.427327 41 1 0 1.772220 9.254324 10.228637 42 1 0 5.325933 8.149186 4.820162 43 1 0 5.585156 6.392385 4.943785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138616 0.000000 3 F 5.944123 5.281419 0.000000 4 O 2.826266 4.926241 4.195816 0.000000 5 H 3.701062 5.051977 4.280285 0.977940 0.000000 6 N 7.612974 7.009635 3.892742 4.855248 4.168021 7 N 5.593328 5.935696 3.868850 2.772944 1.977193 8 N 5.646153 6.167080 2.860232 2.972025 2.558069 9 N 2.567004 5.626860 5.366747 4.194018 5.144408 10 N 9.353240 11.721005 12.331149 11.738831 12.701500 11 C 6.848715 6.462850 4.317256 4.051973 3.211001 12 C 6.916532 6.804144 2.896346 4.281163 3.816783 13 C 4.688248 6.136470 2.741170 2.421637 2.518691 14 C 3.349067 4.910747 2.960914 1.379202 1.911669 15 C 3.677679 3.695083 2.419858 2.480544 2.911968 16 C 3.537628 2.338468 3.597746 2.802909 3.116035 17 C 4.644150 1.341825 3.985730 4.126936 4.327923 18 C 5.576645 2.406867 3.566701 5.044943 5.287224 19 C 5.777358 3.573131 2.345609 4.841425 5.065573 20 C 5.095859 4.064023 1.349322 3.786291 4.021738 21 C 2.868059 4.865422 3.264270 2.399381 3.203681 22 C 1.743721 5.002476 4.685934 2.898316 3.849615 23 C 1.714039 5.961923 7.068962 4.493975 5.398879 24 C 2.543268 6.132475 6.680240 4.928494 5.885574 25 C 3.989084 7.155410 7.741902 6.384750 7.345214 26 C 4.700832 8.029513 9.075988 7.346973 8.293391 27 C 6.077140 9.114793 10.126984 8.682073 9.635388 28 C 6.764217 9.413650 10.020894 9.154233 10.116623 29 C 6.302441 8.691795 8.839171 8.413409 9.367144 30 C 4.986024 7.546614 7.619193 7.027833 7.980486 31 C 8.197766 10.675361 11.285265 10.585196 11.547813 32 H 7.361135 6.708446 5.274257 4.631748 3.697872 33 H 7.418451 7.315567 2.690433 4.966950 4.657367 34 H 2.936994 2.588801 4.475356 2.435099 2.754843 35 H 6.192143 2.679608 4.498740 6.012925 6.305279 36 H 3.745111 5.611308 3.076829 3.328993 4.064997 37 H 2.444159 6.549064 8.099220 5.260820 6.108000 38 H 4.422182 8.037412 9.404316 7.198187 8.111838 39 H 6.774825 9.875737 11.140247 9.474669 10.415078 40 H 7.130261 9.174040 8.990509 9.035183 9.972195 41 H 4.923406 7.132559 6.698745 6.582794 7.508774 42 H 5.270570 6.515631 2.260409 3.356443 3.554395 43 H 4.715312 6.956746 3.797977 2.586332 2.717149 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184913 1.350381 0.000000 9 N 8.182156 6.613889 6.142426 0.000000 10 N 15.679928 14.229062 13.668383 7.617139 0.000000 11 C 1.355256 1.320838 2.088352 7.811389 15.412441 12 C 1.322245 2.198672 1.340956 7.190841 14.595418 13 C 3.609404 2.432179 1.454941 4.901378 12.349321 14 C 4.488285 2.864745 2.437913 3.775631 11.377410 15 C 4.915835 3.692365 3.264260 3.600442 10.978661 16 C 5.555857 4.181486 4.192906 4.008340 11.112422 17 C 6.123416 5.110127 5.112356 4.808064 11.351524 18 C 6.363532 5.765311 5.467736 5.079814 11.220053 19 C 5.578366 5.239408 4.671354 5.041802 11.449894 20 C 4.687315 4.162684 3.462784 4.531696 11.493282 21 C 5.775303 4.322335 3.753793 2.410082 9.955246 22 C 7.085190 5.388944 5.041849 1.300433 8.874873 23 C 9.194628 7.251494 7.177755 2.308167 7.766600 24 C 9.301634 7.561664 7.250223 1.377877 6.863511 25 C 10.628360 8.974015 8.577702 2.459858 5.388410 26 C 11.808508 10.036493 9.746279 3.743128 4.831443 27 C 13.042400 11.338079 10.981334 4.881185 3.508998 28 C 13.212701 11.681941 11.180699 5.072623 2.595989 29 C 12.179958 10.794246 10.188446 4.225056 3.509228 30 C 10.852220 9.419763 8.846953 2.838707 4.832687 31 C 14.573826 13.090467 12.553262 6.477033 1.158033 32 H 2.151788 2.100870 3.128989 8.564580 16.168073 33 H 2.153095 3.226283 2.128818 7.333999 14.511111 34 H 5.897504 4.200925 4.476148 4.095691 11.190676 35 H 7.402015 6.849164 6.548238 5.492495 10.938134 36 H 6.015851 4.868362 4.027378 2.570678 9.722531 37 H 10.054389 8.028765 8.069379 3.351701 7.732282 38 H 11.851435 9.951325 9.797120 4.099524 5.634623 39 H 13.955168 12.179282 11.887945 5.847135 3.488652 40 H 12.498362 11.270005 10.563609 4.858467 3.489134 41 H 10.072582 8.790466 8.116015 2.463566 5.650709 42 H 3.932013 3.305302 2.070185 4.945777 12.132682 43 H 4.146390 2.796512 2.086432 5.127403 12.455967 11 12 13 14 15 11 C 0.000000 12 C 2.093105 0.000000 13 C 3.481680 2.537112 0.000000 14 C 4.058667 3.622937 1.516486 0.000000 15 C 4.630167 4.123108 2.682678 1.560910 0.000000 16 C 5.026490 5.057883 3.890903 2.586402 1.481515 17 C 5.718886 5.738999 4.980637 3.820045 2.454178 18 C 6.263537 5.854315 5.294657 4.365501 2.817860 19 C 5.706871 4.907895 4.481001 3.867422 2.423203 20 C 4.783657 3.852592 3.153219 2.665956 1.471817 21 C 5.471966 4.789803 2.596751 1.469774 1.577298 22 C 6.610791 6.175807 3.881185 2.616044 2.671868 23 C 8.507173 8.406343 6.082102 4.783919 4.869872 24 C 8.797517 8.378417 6.036764 4.829448 4.723196 25 C 10.196552 9.648356 7.316235 6.184793 5.964096 26 C 11.282976 10.874092 8.501358 7.331767 7.179526 27 C 12.574840 12.065608 9.705712 8.583006 8.358183 28 C 12.881620 12.164928 9.877422 8.846294 8.505677 29 C 11.952938 11.092582 8.887589 7.932403 7.518644 30 C 10.587785 9.787910 7.557913 6.561053 6.185861 31 C 14.280601 13.503623 11.239750 10.244318 9.867709 32 H 1.080352 3.137427 4.463949 4.873984 5.392573 33 H 3.152729 1.080370 2.872466 4.071835 4.445249 34 H 5.139015 5.500022 4.171101 2.766603 2.224218 35 H 7.326002 6.901840 6.326234 5.358685 3.800640 36 H 5.939850 4.879386 2.758612 2.181511 2.210490 37 H 9.279990 9.329164 7.023190 5.722589 5.843354 38 H 11.212648 10.992175 8.604829 7.386606 7.348096 39 H 13.428744 13.007989 10.624508 9.478444 9.295434 40 H 12.381709 11.370557 9.270244 8.414672 7.923717 41 H 9.910438 8.972853 6.839902 5.934764 5.484711 42 H 4.145074 2.665491 1.087028 2.177606 2.912032 43 H 3.901819 3.166317 1.093320 2.117272 3.552932 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416217 1.453004 0.000000 19 C 2.758857 2.369190 1.346074 0.000000 20 C 2.442429 2.733714 2.358430 1.332740 0.000000 21 C 2.635663 3.734913 4.063609 3.638006 2.650374 22 C 3.088497 4.138830 4.660649 4.591182 3.875153 23 C 4.716084 5.576474 6.321764 6.624498 6.135206 24 C 4.820626 5.567496 6.005565 6.185616 5.770093 25 C 6.076071 6.647780 6.897857 7.102228 6.836000 26 C 7.139276 7.692337 8.056304 8.376860 8.135911 27 C 8.347647 8.797704 9.028421 9.348609 9.199255 28 C 8.633131 8.989995 8.995102 9.218853 9.149547 29 C 7.788607 8.125470 7.983825 8.086950 8.024947 30 C 6.478588 6.915810 6.870136 6.947144 6.785899 31 C 9.999137 10.284132 10.205917 10.433839 10.433050 32 H 5.544971 6.156466 6.827032 6.427396 5.617317 33 H 5.554136 6.156250 6.029378 4.912742 3.902661 34 H 1.082994 2.110140 3.400632 3.841601 3.432877 35 H 3.304143 2.190326 1.088587 2.162424 3.331266 36 H 3.477775 4.390902 4.382226 3.706215 2.727281 37 H 5.538477 6.342240 7.177087 7.585938 7.140529 38 H 7.183314 7.805710 8.353516 8.743595 8.443884 39 H 9.205187 9.652686 9.955495 10.337285 10.191964 40 H 8.291130 8.544117 8.222475 8.238519 8.248288 41 H 5.939852 6.358247 6.163453 6.098140 5.930691 42 H 4.315984 5.255446 5.274534 4.259621 2.958264 43 H 4.670275 5.864418 6.283184 5.523995 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424051 0.000000 24 C 3.613852 2.216933 1.368221 0.000000 25 C 4.865864 3.587785 2.539882 1.475228 0.000000 26 C 6.100944 4.723412 3.020287 2.507320 1.401423 27 C 7.285700 5.975252 4.404356 3.778547 2.422141 28 C 7.450700 6.306149 5.207742 4.267540 2.792422 29 C 6.488219 5.517853 4.955825 3.765196 2.422336 30 C 5.126313 4.131465 3.774857 2.485975 1.400778 31 C 8.831497 7.726760 6.621551 5.705484 4.230378 32 H 6.297372 7.325390 9.051914 9.463143 10.891685 33 H 5.004926 6.456861 8.791487 8.601567 9.775760 34 H 2.958419 3.054205 4.257338 4.664256 6.007785 35 H 4.882011 5.286585 6.702559 6.299451 7.006427 36 H 1.085500 2.132711 4.487609 3.914832 4.949152 37 H 4.931506 3.482865 1.080119 2.213082 2.945978 38 H 6.298381 4.843697 2.718519 2.735330 2.162845 39 H 8.231142 6.870153 5.065358 4.654252 3.406314 40 H 6.949275 6.155215 5.899466 4.635147 3.406692 41 H 4.468769 3.732974 4.043231 2.677201 2.147320 42 H 2.751387 4.143584 6.476992 6.201800 7.348601 43 H 3.087631 4.117407 6.093161 6.141839 7.421119 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407562 1.400245 0.000000 29 C 2.790598 2.428147 1.399016 0.000000 30 C 2.416018 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455466 3.722565 32 H 11.915064 13.234419 13.614945 12.740961 11.365965 33 H 11.059628 12.181646 12.161568 11.015606 9.766356 34 H 6.924949 8.204754 8.662545 7.960964 6.634149 35 H 8.108060 8.964060 8.854538 7.867051 6.880813 36 H 6.273206 7.337304 7.316506 6.226901 4.935196 37 H 2.908832 4.244468 5.283976 5.315394 4.317385 38 H 1.084478 2.132791 3.385552 3.875008 3.404176 39 H 2.148892 1.084067 2.156913 3.408910 3.874886 40 H 3.874802 3.409080 2.155661 1.084227 2.150279 41 H 3.394475 3.874152 3.393441 2.147253 1.083370 42 H 8.615876 9.730691 9.748923 8.657677 7.388315 43 H 8.524120 9.739965 9.983918 9.069910 7.752848 31 32 33 34 35 31 C 0.000000 32 H 15.027355 0.000000 33 H 13.451849 4.168925 0.000000 34 H 10.058644 5.528209 6.131030 0.000000 35 H 9.979042 7.856565 7.020245 4.186052 0.000000 36 H 8.635676 6.863026 4.858761 3.969438 5.130625 37 H 6.626235 9.746401 9.768469 4.951865 7.500085 38 H 4.586262 11.770363 11.275489 6.808067 8.465343 39 H 2.674210 14.048075 13.162941 8.981639 9.871179 40 H 2.674196 13.215064 11.195818 8.583583 8.043967 41 H 4.599857 10.737690 8.880192 6.245957 6.217753 42 H 11.057543 5.194274 2.568167 4.799991 6.248233 43 H 11.346401 4.809646 3.514635 4.755893 7.299946 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.626664 2.240901 0.000000 39 H 8.338507 4.694431 2.459307 0.000000 40 H 6.545991 6.338484 4.959184 4.301994 0.000000 41 H 4.126775 4.792801 4.296608 4.958210 2.482294 42 H 2.485795 7.482413 8.850410 10.701567 8.920457 43 H 3.242038 6.968820 8.560935 10.613507 9.504171 41 42 43 41 H 0.000000 42 H 6.565197 0.000000 43 H 7.117503 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277840 0.0637788 0.0619055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4064872810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000069 -0.000058 0.000043 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 5.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1969 740. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2614 616. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 0.000000381 -0.000000268 2 9 0.000000023 0.000000905 0.000000349 3 9 -0.000000583 0.000000813 0.000001393 4 8 -0.000000110 0.000000762 -0.000000985 5 1 -0.000000068 0.000001301 -0.000001231 6 7 0.000000194 0.000002019 -0.000000557 7 7 0.000000791 0.000002778 0.000000226 8 7 -0.000000098 0.000000725 -0.000002152 9 7 -0.000000582 -0.000001014 -0.000001126 10 7 -0.000000428 -0.000004047 -0.000000072 11 6 -0.000000303 0.000001769 -0.000000003 12 6 0.000000516 0.000002253 0.000003776 13 6 -0.000000484 0.000000910 -0.000000504 14 6 0.000001581 0.000001880 -0.000000738 15 6 -0.000001507 0.000000063 0.000001725 16 6 -0.000000694 0.000000938 -0.000000918 17 6 0.000001911 0.000002663 -0.000000696 18 6 -0.000000383 -0.000000078 0.000001453 19 6 -0.000000384 0.000000906 0.000001039 20 6 0.000002479 0.000002809 -0.000000379 21 6 0.000000139 -0.000000630 0.000001394 22 6 -0.000000419 -0.000000164 -0.000000943 23 6 -0.000001293 -0.000000212 -0.000000952 24 6 0.000000711 -0.000001903 -0.000000490 25 6 -0.000000367 -0.000001123 0.000000254 26 6 -0.000000172 -0.000001787 -0.000000271 27 6 -0.000000331 -0.000001173 -0.000000381 28 6 -0.000000378 -0.000003558 -0.000000332 29 6 -0.000000808 -0.000002620 0.000001914 30 6 -0.000000675 -0.000002312 -0.000000115 31 6 -0.000000468 -0.000002560 0.000001484 32 1 0.000000260 0.000002786 -0.000001248 33 1 0.000000479 0.000002363 0.000000531 34 1 0.000000061 0.000000724 -0.000000381 35 1 0.000000774 0.000001474 0.000000792 36 1 0.000000474 0.000000371 0.000000126 37 1 -0.000000221 -0.000001354 -0.000001499 38 1 -0.000000293 -0.000002260 -0.000001168 39 1 -0.000000425 -0.000002847 -0.000000743 40 1 -0.000000272 -0.000002578 0.000001006 41 1 0.000000151 -0.000001248 0.000000474 42 1 -0.000000041 0.000001089 0.000000349 43 1 0.000000585 0.000000786 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004047 RMS 0.000001310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001556 RMS 0.000000397 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 1.56D-10 DEPred=-2.06D-11 R=-7.58D+00 Trust test=-7.58D+00 RLast= 3.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00017 0.00056 0.00181 0.00279 0.00549 Eigenvalues --- 0.00753 0.01072 0.01370 0.01642 0.01716 Eigenvalues --- 0.01735 0.01823 0.01852 0.01965 0.02007 Eigenvalues --- 0.02067 0.02076 0.02129 0.02144 0.02184 Eigenvalues --- 0.02202 0.02208 0.02232 0.02243 0.02313 Eigenvalues --- 0.02396 0.02515 0.02655 0.02834 0.03224 Eigenvalues --- 0.03347 0.03568 0.03805 0.05083 0.05267 Eigenvalues --- 0.05602 0.05783 0.06244 0.06570 0.06690 Eigenvalues --- 0.07346 0.08002 0.08951 0.10203 0.10899 Eigenvalues --- 0.12656 0.13591 0.13802 0.14200 0.14746 Eigenvalues --- 0.15211 0.15547 0.15812 0.15848 0.15999 Eigenvalues --- 0.16085 0.16825 0.17545 0.18955 0.20253 Eigenvalues --- 0.21315 0.21986 0.22027 0.22615 0.22864 Eigenvalues --- 0.23372 0.23791 0.24299 0.24808 0.24979 Eigenvalues --- 0.25241 0.25589 0.25915 0.27860 0.28584 Eigenvalues --- 0.29085 0.30081 0.30644 0.30833 0.31604 Eigenvalues --- 0.32265 0.33046 0.33511 0.34261 0.34659 Eigenvalues --- 0.34882 0.35103 0.35197 0.35418 0.35425 Eigenvalues --- 0.35465 0.35519 0.35616 0.35887 0.36027 Eigenvalues --- 0.36135 0.36311 0.37960 0.39532 0.41975 Eigenvalues --- 0.42525 0.42591 0.43595 0.45718 0.45971 Eigenvalues --- 0.46773 0.47529 0.48160 0.49369 0.49557 Eigenvalues --- 0.50149 0.50467 0.51035 0.52696 0.53288 Eigenvalues --- 0.54147 0.55965 0.56141 0.60635 0.62370 Eigenvalues --- 0.63716 0.67237 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.60324450D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43810 0.56190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 3.29515 R2 3.23906 0.00000 0.00000 -0.00001 -0.00001 3.23906 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60631 0.00000 0.00000 -0.00001 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00001 2.56107 R8 2.49868 0.00000 0.00000 0.00001 0.00001 2.49869 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00001 2.55184 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00001 -0.00001 2.53403 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00001 -0.00001 2.45746 R14 2.60381 0.00000 -0.00000 0.00001 0.00001 2.60382 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 2.04161 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00001 2.86574 R19 2.05419 0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06607 0.00000 0.00000 -0.00000 0.00000 2.06607 R21 2.94969 -0.00000 0.00001 0.00002 0.00002 2.94972 R22 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79966 0.00000 -0.00000 -0.00001 -0.00001 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00001 2.78134 R25 2.98066 0.00000 -0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54473 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74578 -0.00000 -0.00000 -0.00002 -0.00003 2.74575 R29 2.54371 -0.00000 0.00000 0.00001 0.00001 2.54372 R30 2.05713 -0.00000 0.00000 -0.00001 -0.00001 2.05712 R31 2.51851 -0.00000 0.00000 0.00001 0.00001 2.51852 R32 2.79269 0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58557 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00001 0.00002 2.78779 R37 2.64831 0.00000 -0.00000 0.00001 0.00001 2.64831 R38 2.64709 -0.00000 -0.00000 0.00001 0.00000 2.64709 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R44 2.71734 0.00000 0.00000 0.00001 0.00001 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.87031 -0.00000 -0.00000 0.00000 0.00000 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00001 0.00001 1.91219 A6 2.09745 -0.00000 0.00000 -0.00001 -0.00001 2.09744 A7 2.27354 -0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00001 -0.00001 1.92421 A13 2.21696 0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14200 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 0.00000 -0.00000 0.00001 0.00001 1.88820 A17 1.90415 0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00001 0.00000 1.96315 A19 1.87326 0.00000 0.00000 -0.00000 0.00000 1.87326 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 0.00000 -0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00001 2.00580 A23 2.00202 -0.00000 -0.00000 -0.00001 -0.00001 2.00201 A24 2.11735 -0.00000 0.00000 0.00000 0.00000 2.11735 A25 2.10851 0.00000 0.00001 0.00001 0.00001 2.10852 A26 2.03197 0.00000 -0.00001 0.00001 0.00000 2.03198 A27 2.14732 -0.00000 -0.00001 -0.00001 -0.00002 2.14729 A28 1.94752 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07649 0.00000 0.00001 -0.00001 -0.00000 2.07649 A30 2.10659 -0.00000 0.00000 0.00001 0.00001 2.10661 A31 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00001 -0.00002 2.10967 A35 2.07426 0.00000 0.00000 0.00001 0.00001 2.07427 A36 2.08171 0.00000 0.00000 0.00000 0.00001 2.08172 A37 2.01753 0.00000 0.00000 0.00001 0.00001 2.01754 A38 2.06528 0.00000 0.00000 0.00001 0.00001 2.06529 A39 2.18091 -0.00000 -0.00000 -0.00001 -0.00001 2.18089 A40 2.15340 0.00000 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-0.00001 2.11658 A59 2.08746 0.00000 0.00000 0.00001 0.00001 2.08747 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10125 -0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00001 2.10227 A66 2.09380 -0.00000 0.00000 0.00001 0.00001 2.09380 A67 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09335 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00001 -0.00001 3.14162 D1 0.00860 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 -0.00001 -0.00001 3.13765 D3 -0.00904 -0.00000 -0.00001 -0.00002 -0.00002 -0.00906 D4 3.13173 0.00000 -0.00000 0.00001 0.00000 3.13173 D5 -0.89802 0.00000 -0.00001 0.00004 0.00003 -0.89799 D6 1.64442 -0.00000 -0.00002 0.00005 0.00003 1.64444 D7 2.86397 -0.00000 -0.00002 0.00003 0.00001 2.86398 D8 -0.00674 -0.00000 -0.00000 -0.00001 -0.00001 -0.00674 D9 3.13457 -0.00000 -0.00000 -0.00001 -0.00001 3.13456 D10 0.00551 0.00000 0.00000 0.00001 0.00001 0.00552 D11 -3.13135 0.00000 0.00000 -0.00001 -0.00001 -3.13135 D12 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13374 -0.00000 -0.00001 0.00004 0.00003 3.13378 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 -0.00283 0.00000 -0.00000 -0.00001 -0.00001 -0.00284 D17 3.13427 -0.00000 -0.00000 0.00001 0.00001 3.13427 D18 -3.13700 0.00000 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-0.00003 -0.00007 3.06654 D55 -2.48421 0.00000 -0.00002 -0.00001 -0.00004 -2.48425 D56 0.52017 0.00000 -0.00002 -0.00003 -0.00005 0.52012 D57 1.22952 -0.00000 -0.00005 -0.00001 -0.00006 1.22945 D58 -2.04929 -0.00000 -0.00005 -0.00003 -0.00008 -2.04936 D59 -0.20647 -0.00000 -0.00002 0.00002 0.00000 -0.20646 D60 -2.55847 -0.00000 -0.00002 0.00002 0.00000 -2.55847 D61 2.32192 0.00000 0.00001 0.00002 0.00003 2.32196 D62 -0.03009 0.00000 0.00001 0.00002 0.00003 -0.03005 D63 3.13396 0.00000 -0.00000 0.00001 0.00001 3.13397 D64 -0.20999 -0.00000 -0.00001 0.00000 -0.00001 -0.21000 D65 -0.02282 0.00000 0.00000 -0.00002 -0.00002 -0.02285 D66 2.91641 -0.00000 -0.00001 -0.00003 -0.00004 2.91637 D67 -2.83373 -0.00000 -0.00001 0.00000 -0.00000 -2.83374 D68 0.50803 -0.00000 -0.00001 -0.00003 -0.00005 0.50798 D69 0.50609 0.00000 0.00000 0.00001 0.00001 0.50610 D70 -2.43533 0.00000 -0.00000 -0.00003 -0.00003 -2.43536 D71 -0.27035 -0.00000 -0.00000 -0.00004 -0.00004 -0.27039 D72 2.65604 0.00000 0.00001 0.00001 0.00001 2.65605 D73 2.74670 -0.00000 0.00002 0.00003 0.00004 2.74675 D74 -0.25211 0.00000 0.00001 0.00005 0.00006 -0.25205 D75 -0.11263 0.00000 -0.00001 0.00008 0.00007 -0.11256 D76 3.01573 -0.00000 -0.00002 0.00007 0.00005 3.01578 D77 1.20692 0.00000 -0.00001 0.00009 0.00008 1.20700 D78 -1.94790 -0.00000 -0.00001 0.00008 0.00007 -1.94784 D79 -2.72994 0.00000 -0.00001 0.00008 0.00007 -2.72987 D80 0.39842 -0.00000 -0.00001 0.00007 0.00006 0.39847 D81 0.00812 0.00000 0.00001 0.00003 0.00004 0.00815 D82 -3.13939 0.00000 0.00001 0.00002 0.00002 -3.13937 D83 -3.13256 -0.00000 0.00001 0.00000 0.00001 -3.13255 D84 0.00311 -0.00000 0.00000 -0.00001 -0.00001 0.00311 D85 -3.06082 0.00000 0.00006 0.00000 0.00006 -3.06076 D86 0.08211 -0.00000 0.00005 -0.00000 0.00005 0.08215 D87 0.08694 0.00000 0.00006 0.00001 0.00007 0.08701 D88 -3.05332 -0.00000 0.00005 0.00001 0.00006 -3.05326 D89 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13548 D90 0.01170 -0.00000 0.00000 -0.00001 -0.00000 0.01170 D91 0.00479 0.00000 0.00000 -0.00000 0.00000 0.00480 D92 -3.13121 0.00000 0.00001 -0.00000 0.00000 -3.13121 D93 3.13656 0.00000 0.00000 0.00001 0.00001 3.13657 D94 -0.00392 0.00000 -0.00000 0.00000 0.00000 -0.00392 D95 -0.00373 0.00000 -0.00000 0.00000 0.00000 -0.00373 D96 3.13897 -0.00000 -0.00000 -0.00000 -0.00001 3.13896 D97 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13365 -0.00000 -0.00001 0.00000 -0.00001 3.13365 D100 -0.00527 -0.00000 -0.00000 0.00000 -0.00000 -0.00527 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D104 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D105 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00001 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 0.00000 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-2.335554D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647683 5.300776 7.297138 2 9 0 -1.111927 7.920120 3.843159 3 9 0 3.888170 9.620403 3.883414 4 8 0 3.115723 5.624585 4.903899 5 1 0 3.257722 5.387625 3.965790 6 7 0 5.255985 7.457440 0.950056 7 7 0 4.349696 6.053385 2.458000 8 7 0 4.951249 7.088902 3.081986 9 7 0 2.054280 7.542801 8.479295 10 7 0 -0.391623 9.413711 15.446257 11 6 0 4.555680 6.320339 1.180927 12 6 0 5.483106 7.915203 2.169569 13 6 0 4.939662 7.174105 4.534382 14 6 0 3.540026 6.927177 5.063312 15 6 0 2.419453 8.005294 4.927435 16 6 0 1.063659 7.508795 4.595503 17 6 0 0.116989 8.359295 4.155233 18 6 0 0.345136 9.790671 4.256655 19 6 0 1.632670 10.179604 4.202629 20 6 0 2.658398 9.344344 4.365205 21 6 0 3.075641 7.577972 6.296618 22 6 0 2.296534 6.917860 7.364897 23 6 0 1.009756 5.522408 8.872526 24 6 0 1.324014 6.765022 9.351262 25 6 0 0.953316 7.318424 10.667564 26 6 0 0.295338 6.536298 11.626388 27 6 0 -0.053779 7.070308 12.856395 28 6 0 0.257415 8.404885 13.144043 29 6 0 0.917716 9.195929 12.197738 30 6 0 1.261171 8.651192 10.969460 31 6 0 -0.102133 8.963648 14.419283 32 1 0 4.187728 5.672921 0.398224 33 1 0 6.010662 8.819193 2.437313 34 1 0 0.834809 6.457965 4.723012 35 1 0 -0.486455 10.426480 4.555343 36 1 0 3.702700 8.372172 6.689500 37 1 0 0.446095 4.733523 9.348556 38 1 0 0.055677 5.499361 11.418015 39 1 0 -0.562492 6.461568 13.595209 40 1 0 1.156423 10.228334 12.427315 41 1 0 1.772024 9.254411 10.228617 42 1 0 5.325954 8.149176 4.820115 43 1 0 5.585148 6.392374 4.943763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138714 0.000000 3 F 5.944112 5.281434 0.000000 4 O 2.826232 4.926223 4.195787 0.000000 5 H 3.701033 5.051969 4.280264 0.977938 0.000000 6 N 7.612917 7.009595 3.892803 4.855199 4.167954 7 N 5.593260 5.935713 3.868906 2.772901 1.977138 8 N 5.646100 6.167042 2.860231 2.971994 2.558024 9 N 2.567001 5.626810 5.366721 4.194004 5.144393 10 N 9.353243 11.720987 12.331208 11.738836 12.701504 11 C 6.848650 6.462859 4.317340 4.051922 3.210937 12 C 6.916478 6.804071 2.896342 4.281121 3.816725 13 C 4.688210 6.136453 2.741126 2.421633 2.518676 14 C 3.349048 4.910740 2.960883 1.379199 1.911667 15 C 3.677709 3.695072 2.419852 2.480548 2.911983 16 C 3.537692 2.338457 3.597752 2.802914 3.116057 17 C 4.644258 1.341826 3.985735 4.126930 4.327923 18 C 5.576767 2.406860 3.566705 5.044934 5.287209 19 C 5.777472 3.573135 2.345610 4.841428 5.065565 20 C 5.095903 4.064024 1.349322 3.786284 4.021734 21 C 2.868053 4.865414 3.264243 2.399374 3.203675 22 C 1.743720 5.002476 4.685912 2.898300 3.849602 23 C 1.714036 5.961970 7.068950 4.493945 5.398849 24 C 2.543266 6.132475 6.680228 4.928474 5.885555 25 C 3.989088 7.155402 7.741910 6.384742 7.345206 26 C 4.700824 8.029571 9.076000 7.346948 8.293366 27 C 6.077133 9.114839 10.127010 8.682053 9.635368 28 C 6.764218 9.413636 10.020934 9.154232 10.116622 29 C 6.302456 8.691728 8.839216 8.413431 9.367164 30 C 4.986043 7.546537 7.619221 7.027854 7.980505 31 C 8.197770 10.675347 11.285317 10.585201 11.547817 32 H 7.361069 6.708488 5.274363 4.631699 3.697815 33 H 7.418406 7.315464 2.690376 4.966915 4.657315 34 H 2.937001 2.588787 4.475372 2.435121 2.754908 35 H 6.192320 2.679601 4.498732 6.012934 6.305275 36 H 3.745103 5.611296 3.076783 3.328986 4.064987 37 H 2.444157 6.549139 8.099213 5.260787 6.107967 38 H 4.422165 8.037526 9.404318 7.198143 8.111796 39 H 6.774806 9.875815 11.140268 9.474633 10.415041 40 H 7.130279 9.173930 8.990565 9.035217 9.972228 41 H 4.923440 7.132432 6.698778 6.582840 7.508817 42 H 5.270551 6.515613 2.260341 3.356442 3.554380 43 H 4.715251 6.956734 3.797927 2.586339 2.717142 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184905 1.350378 0.000000 9 N 8.182154 6.613871 6.142426 0.000000 10 N 15.679998 14.229080 13.668438 7.617172 0.000000 11 C 1.355259 1.320837 2.088346 7.811376 15.412476 12 C 1.322249 2.198676 1.340951 7.190840 14.595493 13 C 3.609395 2.432167 1.454939 4.901398 12.349391 14 C 4.488270 2.864739 2.437900 3.775629 11.377446 15 C 4.915852 3.692411 3.264268 3.600411 10.978680 16 C 5.555854 4.181528 4.192898 4.008283 11.112400 17 C 6.123380 5.110150 5.112321 4.808043 11.351551 18 C 6.363490 5.765325 5.467694 5.079841 11.220166 19 C 5.578335 5.239432 4.671322 5.041860 11.450045 20 C 4.687335 4.162731 3.462778 4.531694 11.493353 21 C 5.775306 4.322334 3.753792 2.410082 9.955288 22 C 7.085174 5.388918 5.041834 1.300431 8.874899 23 C 9.194582 7.251433 7.177717 2.308170 7.766598 24 C 9.301618 7.561630 7.250210 1.377881 6.863522 25 C 10.628371 8.974000 8.577712 2.459876 5.388413 26 C 11.808496 10.036451 9.746264 3.743143 4.831442 27 C 13.042407 11.338049 10.981335 4.881206 3.508998 28 C 13.212747 11.681945 11.180737 5.072651 2.595991 29 C 12.180036 10.794284 10.188517 4.225095 3.509227 30 C 10.852282 9.419795 8.847014 2.838745 4.832689 31 C 14.573887 13.090482 12.553312 6.477066 1.158032 32 H 2.151790 2.100872 3.128985 8.564564 16.168094 33 H 2.153100 3.226287 2.128819 7.334009 14.511214 34 H 5.897538 4.201000 4.476173 4.095563 11.190556 35 H 7.401953 6.849173 6.548193 5.492571 10.938314 36 H 6.015866 4.868364 4.027383 2.570702 9.722607 37 H 10.054331 8.028692 8.069332 3.351704 7.732263 38 H 11.851390 9.951252 9.797073 4.099529 5.634621 39 H 13.955154 12.179229 11.887923 5.847147 3.488657 40 H 12.498469 11.270068 10.563707 4.858508 3.489136 41 H 10.072675 8.790532 8.116109 2.463616 5.650709 42 H 3.932016 3.305300 2.070187 4.945821 12.132792 43 H 4.146373 2.796475 2.086430 5.127427 12.456029 11 12 13 14 15 11 C 0.000000 12 C 2.093112 0.000000 13 C 3.481669 2.537105 0.000000 14 C 4.058660 3.622913 1.516483 0.000000 15 C 4.630212 4.123094 2.682688 1.560923 0.000000 16 C 5.026526 5.057849 3.890906 2.586410 1.481509 17 C 5.718900 5.738928 4.980623 3.820046 2.454171 18 C 6.263544 5.854233 5.294641 4.365503 2.817856 19 C 5.706891 4.907821 4.480991 3.867436 2.423221 20 C 4.783713 3.852562 3.153209 2.665955 1.471820 21 C 5.471970 4.789796 2.596759 1.469773 1.577292 22 C 6.610769 6.175789 3.881186 2.616038 2.671862 23 C 8.507113 8.406305 6.082085 4.783906 4.869878 24 C 8.797487 8.378405 6.036770 4.829443 4.723188 25 C 10.196543 9.648371 7.316263 6.184803 5.964096 26 C 11.282943 10.874085 8.501358 7.331763 7.179539 27 C 12.574821 12.065620 9.705726 8.583010 8.358199 28 C 12.881637 12.164980 9.877475 8.846320 8.505689 29 C 11.952988 11.092665 8.887679 7.932451 7.518652 30 C 10.587825 9.787977 7.557996 6.561097 6.185860 31 C 14.280629 13.503689 11.239814 10.244351 9.867726 32 H 1.080353 3.137434 4.463940 4.873984 5.392635 33 H 3.152737 1.080371 2.872466 4.071810 4.445213 34 H 5.139085 5.500026 4.171122 2.766616 2.224211 35 H 7.325995 6.901745 6.326226 5.358703 3.800645 36 H 5.939863 4.879390 2.758618 2.181505 2.210474 37 H 9.279916 9.329117 7.023165 5.722573 5.843367 38 H 11.212583 10.992135 8.604793 7.386582 7.348113 39 H 13.428701 13.007980 10.624499 9.478434 9.295450 40 H 12.381786 11.370669 9.270361 8.414734 7.923721 41 H 9.910510 8.972952 6.840023 5.934832 5.484705 42 H 4.145076 2.665489 1.087027 2.177606 2.912038 43 H 3.901785 3.166318 1.093320 2.117270 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416206 1.452989 0.000000 19 C 2.758866 2.369190 1.346080 0.000000 20 C 2.442431 2.733710 2.358426 1.332745 0.000000 21 C 2.635651 3.734920 4.063638 3.638056 2.650382 22 C 3.088484 4.138852 4.660705 4.591256 3.875168 23 C 4.716097 5.576542 6.321871 6.624608 6.135239 24 C 4.820604 5.567525 6.005645 6.185714 5.770117 25 C 6.076047 6.647806 6.897946 7.102342 6.836037 26 C 7.139286 7.692417 8.056450 8.377012 8.135967 27 C 8.347651 8.797777 9.028568 9.348770 9.199318 28 C 8.633108 8.990023 8.995209 9.218994 9.149607 29 C 7.788562 8.125454 7.983882 8.087060 8.024997 30 C 6.478535 6.915783 6.870174 6.947233 6.785933 31 C 9.999117 10.284162 10.206030 10.433988 10.433118 32 H 5.545033 6.156512 6.827069 6.427442 5.617396 33 H 5.554077 6.156147 6.029259 4.912624 3.902592 34 H 1.082994 2.110141 3.400618 3.841612 3.432884 35 H 3.304142 2.190317 1.088582 2.162416 3.331257 36 H 3.477755 4.390900 4.382250 3.706260 2.727276 37 H 5.538505 6.342329 7.177214 7.586061 7.140570 38 H 7.183351 7.805831 8.353695 8.743762 8.443944 39 H 9.205203 9.652782 9.955667 10.337460 10.192031 40 H 8.291066 8.544067 8.222495 8.238607 8.248333 41 H 5.939776 6.358174 6.163434 6.098191 5.930713 42 H 4.315982 5.255430 5.274518 4.259610 2.958247 43 H 4.670283 5.864412 6.283174 5.523991 4.196990 21 22 23 24 25 21 C 0.000000 22 C 1.477828 0.000000 23 C 3.889540 2.424052 0.000000 24 C 3.613853 2.216934 1.368223 0.000000 25 C 4.865881 3.587798 2.539886 1.475237 0.000000 26 C 6.100952 4.723417 3.020284 2.507326 1.401427 27 C 7.285717 5.975262 4.404351 3.778554 2.422144 28 C 7.450733 6.306170 5.207739 4.267549 2.792422 29 C 6.488269 5.517888 4.955831 3.765211 2.422339 30 C 5.126358 4.131499 3.774868 2.485990 1.400780 31 C 8.831536 7.726785 6.621551 5.705496 4.230381 32 H 6.297381 7.325369 9.051848 9.463109 10.891669 33 H 5.004919 6.456850 8.791463 8.601569 9.775792 34 H 2.958375 3.054128 4.257269 4.664150 6.007673 35 H 4.882066 5.286685 6.702733 6.299596 7.006583 36 H 1.085501 2.132719 4.487617 3.914851 4.949191 37 H 4.931503 3.482865 1.080119 2.213083 2.945975 38 H 6.298374 4.843691 2.718513 2.735333 2.162850 39 H 8.231148 6.870153 5.065344 4.654253 3.406314 40 H 6.949335 6.155255 5.899472 4.635161 3.406692 41 H 4.468834 3.733024 4.043251 2.677223 2.147325 42 H 2.751408 4.143603 6.476999 6.201831 7.348659 43 H 3.087634 4.117404 6.093130 6.141839 7.421142 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407558 1.400243 0.000000 29 C 2.790598 2.428148 1.399015 0.000000 30 C 2.416022 2.790845 2.407698 1.386855 0.000000 31 C 3.721596 2.455544 1.437959 2.455465 3.722567 32 H 11.915023 13.234391 13.614951 12.741000 11.365995 33 H 11.059640 12.181680 12.161644 11.015713 9.766444 34 H 6.924865 8.204661 8.662427 7.960832 6.634013 35 H 8.108291 8.964294 8.854714 7.867156 6.880897 36 H 6.273230 7.337341 7.316570 6.226989 4.935278 37 H 2.908821 4.244452 5.283959 5.315386 4.317384 38 H 1.084479 2.132790 3.385549 3.875009 3.404182 39 H 2.148886 1.084065 2.156914 3.408911 3.874888 40 H 3.874801 3.409081 2.155663 1.084226 2.150277 41 H 3.394481 3.874156 3.393442 2.147254 1.083371 42 H 8.615905 9.730739 9.749014 8.657804 7.388432 43 H 8.524100 9.739961 9.983965 9.070006 7.752939 31 32 33 34 35 31 C 0.000000 32 H 15.027371 0.000000 33 H 13.451942 4.168933 0.000000 34 H 10.058527 5.528305 6.131010 0.000000 35 H 9.979223 7.856586 7.020111 4.186044 0.000000 36 H 8.635748 6.863043 4.858767 3.969391 5.130675 37 H 6.626219 9.746319 9.768438 4.951813 7.500286 38 H 4.586262 11.770291 11.275467 6.808012 8.465617 39 H 2.674216 14.048023 13.162955 8.981555 9.871448 40 H 2.674197 13.215129 11.195957 8.583437 8.044019 41 H 4.599857 10.737752 8.880309 6.245812 6.217758 42 H 11.057646 5.194277 2.568169 4.800001 6.248225 43 H 11.346458 4.809606 3.514656 4.755918 7.299948 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626664 2.240891 0.000000 39 H 8.338530 4.694406 2.459298 0.000000 40 H 6.546097 6.338475 4.959185 4.301996 0.000000 41 H 4.126888 4.792809 4.296617 4.958213 2.482290 42 H 2.485816 7.482412 8.850402 10.701593 8.920616 43 H 3.242038 6.968777 8.560868 10.613472 9.504302 41 42 43 41 H 0.000000 42 H 6.565353 0.000000 43 H 7.117644 1.780119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277862 0.0637788 0.0619049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4054471396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000066 0.000070 -0.000047 Rot= 1.000000 -0.000002 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 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2338 1821. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 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 -0.000000874 -0.000000808 -0.000002378 2 9 -0.000000701 0.000002120 -0.000000065 3 9 -0.000000104 0.000002416 0.000001120 4 8 -0.000000549 0.000000734 0.000001273 5 1 0.000000464 -0.000000079 -0.000003563 6 7 -0.000001387 0.000002298 0.000000588 7 7 0.000001370 0.000002214 -0.000002360 8 7 0.000000832 0.000001077 0.000005214 9 7 -0.000000543 -0.000001179 0.000006159 10 7 -0.000000587 -0.000003277 0.000001578 11 6 0.000001413 0.000005029 -0.000002907 12 6 0.000001489 -0.000000630 -0.000003271 13 6 -0.000000405 0.000001093 0.000001062 14 6 -0.000003586 0.000002758 0.000001978 15 6 -0.000000011 0.000001805 -0.000000648 16 6 0.000003102 -0.000001014 0.000001136 17 6 -0.000002806 -0.000003922 -0.000000766 18 6 0.000004301 0.000005905 -0.000002346 19 6 0.000003016 -0.000002435 0.000004292 20 6 -0.000002260 0.000002892 -0.000001751 21 6 0.000003591 0.000002077 0.000000141 22 6 -0.000000652 -0.000001564 -0.000001475 23 6 0.000001772 0.000001454 0.000002113 24 6 -0.000003149 0.000000485 -0.000000025 25 6 0.000000106 -0.000002349 -0.000001712 26 6 0.000001121 -0.000001089 -0.000003732 27 6 -0.000000146 -0.000001976 -0.000001189 28 6 -0.000000490 -0.000000497 0.000002670 29 6 -0.000000555 -0.000003568 -0.000000251 30 6 -0.000000706 -0.000004961 -0.000000122 31 6 -0.000000078 -0.000004380 -0.000001982 32 1 0.000000536 0.000003032 -0.000000659 33 1 -0.000000075 0.000001663 0.000000489 34 1 -0.000000187 0.000000663 -0.000001342 35 1 -0.000002371 0.000002324 0.000002354 36 1 0.000000226 -0.000000366 0.000001312 37 1 -0.000000315 -0.000001296 -0.000001603 38 1 0.000000145 -0.000001494 -0.000001217 39 1 -0.000000942 -0.000002888 0.000000268 40 1 -0.000000379 -0.000002313 0.000001502 41 1 -0.000000025 -0.000001462 0.000000170 42 1 -0.000000040 0.000000998 0.000000447 43 1 0.000000442 0.000000513 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000002093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005802 RMS 0.000001270 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 7.16D-10 DEPred=-2.34D-10 R=-3.07D+00 Trust test=-3.07D+00 RLast= 3.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00015 0.00190 0.00252 0.00312 0.00688 Eigenvalues --- 0.00980 0.01145 0.01455 0.01658 0.01727 Eigenvalues --- 0.01751 0.01833 0.01885 0.01972 0.02017 Eigenvalues --- 0.02077 0.02100 0.02136 0.02154 0.02184 Eigenvalues --- 0.02204 0.02235 0.02247 0.02300 0.02324 Eigenvalues --- 0.02500 0.02615 0.02827 0.02922 0.03311 Eigenvalues --- 0.03359 0.03612 0.03768 0.05103 0.05303 Eigenvalues --- 0.05710 0.05963 0.06300 0.06663 0.07018 Eigenvalues --- 0.07390 0.08033 0.08984 0.10038 0.12147 Eigenvalues --- 0.12810 0.13674 0.13905 0.14524 0.15182 Eigenvalues --- 0.15214 0.15599 0.15849 0.15965 0.16002 Eigenvalues --- 0.16100 0.17508 0.18119 0.19015 0.20300 Eigenvalues --- 0.21729 0.22063 0.22274 0.22613 0.22787 Eigenvalues --- 0.23536 0.24174 0.24574 0.24782 0.25018 Eigenvalues --- 0.25269 0.25745 0.26835 0.27797 0.28824 Eigenvalues --- 0.29578 0.30515 0.30780 0.31566 0.31947 Eigenvalues --- 0.32490 0.33190 0.34208 0.34393 0.34764 Eigenvalues --- 0.35101 0.35159 0.35194 0.35419 0.35447 Eigenvalues --- 0.35491 0.35588 0.35765 0.35919 0.36105 Eigenvalues --- 0.36310 0.36605 0.37958 0.40785 0.42320 Eigenvalues --- 0.42518 0.43219 0.44038 0.45741 0.45950 Eigenvalues --- 0.47336 0.47710 0.48542 0.49144 0.49416 Eigenvalues --- 0.50458 0.50826 0.51601 0.52657 0.53246 Eigenvalues --- 0.54163 0.55954 0.56496 0.61121 0.62519 Eigenvalues --- 0.64171 0.67413 1.29310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.09380469D-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=T Rises=F RFO-DIIS coefs: 0.10599 0.02480 0.86921 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23906 0.00000 0.00001 0.00000 0.00001 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00001 2.60631 R7 2.56107 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49869 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55184 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 0.00000 0.00000 0.00000 0.00001 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60382 -0.00000 -0.00001 -0.00000 -0.00001 2.60381 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 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R20 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94972 -0.00000 -0.00001 -0.00000 -0.00001 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 0.00001 -0.00000 0.00000 2.79965 R24 2.78134 0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98065 0.00000 0.00001 0.00000 0.00001 2.98066 R26 2.54473 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74575 0.00000 0.00002 0.00000 0.00002 2.74577 R29 2.54372 -0.00000 -0.00001 0.00000 -0.00001 2.54372 R30 2.05712 0.00000 0.00001 0.00000 0.00001 2.05713 R31 2.51852 -0.00000 -0.00001 0.00000 -0.00001 2.51852 R32 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58557 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78779 -0.00001 -0.00001 -0.00000 -0.00001 2.78778 R37 2.64831 -0.00000 -0.00001 -0.00000 -0.00001 2.64831 R38 2.64709 -0.00000 -0.00001 -0.00000 -0.00001 2.64709 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00001 0.00000 -0.00001 2.71734 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 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87031 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91219 -0.00000 -0.00001 -0.00000 -0.00001 1.91218 A6 2.09744 0.00000 0.00001 0.00000 0.00001 2.09745 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00001 0.00000 0.00001 1.92421 A13 2.21696 -0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A16 1.88820 -0.00000 -0.00001 -0.00000 -0.00001 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96315 -0.00000 -0.00001 0.00000 -0.00000 1.96314 A19 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00000 -0.00000 1.97949 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2.08747 -0.00000 -0.00001 -0.00000 -0.00001 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10662 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A63 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 -0.00000 -0.00001 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14162 0.00000 0.00001 0.00000 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0.00000 0.00004 2.91928 D38 1.61517 -0.00000 0.00003 0.00000 0.00003 1.61520 D39 -0.03989 0.00000 -0.00002 0.00000 -0.00002 -0.03991 D40 -2.56011 0.00000 -0.00001 0.00000 -0.00001 -2.56012 D41 2.45100 0.00000 -0.00003 0.00000 -0.00003 2.45097 D42 -0.06922 0.00000 -0.00001 0.00000 -0.00001 -0.06924 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00001 0.07405 D44 2.66947 0.00000 -0.00001 -0.00000 -0.00001 2.66946 D45 -2.39736 0.00000 -0.00000 -0.00000 -0.00000 -2.39736 D46 0.19805 0.00000 -0.00000 0.00000 -0.00000 0.19805 D47 -2.87010 0.00000 0.00001 0.00000 0.00002 -2.87008 D48 0.28661 -0.00000 -0.00002 0.00000 -0.00002 0.28660 D49 -0.28107 0.00000 0.00000 0.00000 0.00000 -0.28107 D50 2.87564 -0.00000 -0.00003 0.00000 -0.00003 2.87561 D51 2.29940 0.00000 0.00001 0.00000 0.00002 2.29942 D52 -0.82707 -0.00000 -0.00002 0.00000 -0.00001 -0.82709 D53 0.06217 -0.00000 -0.00003 -0.00000 -0.00003 0.06214 D54 3.06654 0.00000 -0.00000 0.00000 -0.00000 3.06654 D55 -2.48425 0.00000 -0.00000 -0.00000 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0.00480 D92 -3.13121 0.00000 0.00001 0.00000 0.00001 -3.13120 D93 3.13657 0.00000 -0.00000 0.00000 -0.00000 3.13657 D94 -0.00392 0.00000 -0.00000 0.00000 -0.00000 -0.00392 D95 -0.00373 -0.00000 -0.00000 0.00000 -0.00000 -0.00373 D96 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D97 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13365 -0.00000 -0.00001 -0.00000 -0.00001 3.13364 D100 -0.00527 -0.00000 -0.00001 0.00000 -0.00001 -0.00528 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D102 -3.14106 0.00000 0.00000 0.00000 0.00001 -3.14106 D103 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D104 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D105 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-9.296598D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647552 5.300787 7.297119 2 9 0 -1.111891 7.919994 3.842979 3 9 0 3.888163 9.620404 3.883479 4 8 0 3.115730 5.624548 4.903916 5 1 0 3.257707 5.387607 3.965796 6 7 0 5.256016 7.457587 0.950116 7 7 0 4.349651 6.053494 2.457978 8 7 0 4.951275 7.088931 3.082031 9 7 0 2.054275 7.542766 8.479322 10 7 0 -0.391478 9.413769 15.446280 11 6 0 4.555641 6.320519 1.180919 12 6 0 5.483181 7.915251 2.169655 13 6 0 4.939663 7.174083 4.534431 14 6 0 3.540017 6.927147 5.063336 15 6 0 2.419441 8.005248 4.927428 16 6 0 1.063672 7.508715 4.595436 17 6 0 0.117000 8.359191 4.155117 18 6 0 0.345111 9.790583 4.256551 19 6 0 1.632638 10.179538 4.202610 20 6 0 2.658379 9.344303 4.365208 21 6 0 3.075610 7.577943 6.296633 22 6 0 2.296486 6.917837 7.364906 23 6 0 1.009653 5.522421 8.872522 24 6 0 1.323966 6.765013 9.351271 25 6 0 0.953307 7.318420 10.667574 26 6 0 0.295327 6.536318 11.626410 27 6 0 -0.053756 7.070346 12.856421 28 6 0 0.257479 8.404916 13.144058 29 6 0 0.917786 9.195934 12.197734 30 6 0 1.261204 8.651178 10.969455 31 6 0 -0.102026 8.963694 14.419300 32 1 0 4.187641 5.673174 0.398178 33 1 0 6.010792 8.819194 2.437449 34 1 0 0.834843 6.457876 4.722912 35 1 0 -0.486515 10.426365 4.555215 36 1 0 3.702657 8.372147 6.689526 37 1 0 0.445951 4.733555 9.348536 38 1 0 0.055643 5.499385 11.418047 39 1 0 -0.562473 6.461627 13.595251 40 1 0 1.156526 10.228333 12.427303 41 1 0 1.772060 9.254377 10.228597 42 1 0 5.325952 8.149147 4.820197 43 1 0 5.585142 6.392339 4.943799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138662 0.000000 3 F 5.944103 5.281437 0.000000 4 O 2.826268 4.926199 4.195808 0.000000 5 H 3.701060 5.051876 4.280283 0.977940 0.000000 6 N 7.612966 7.009474 3.892739 4.855244 4.168020 7 N 5.593317 5.935527 3.868833 2.772935 1.977186 8 N 5.646150 6.166984 2.860224 2.972021 2.558070 9 N 2.567002 5.626951 5.366703 4.194017 5.144402 10 N 9.353240 11.721219 12.331115 11.738831 12.701498 11 C 6.848703 6.462647 4.317244 4.051966 3.210997 12 C 6.916528 6.804044 2.896346 4.281159 3.816785 13 C 4.688249 6.136432 2.741145 2.421633 2.518694 14 C 3.349068 4.910729 2.960895 1.379202 1.911669 15 C 3.677684 3.695078 2.419856 2.480545 2.911954 16 C 3.537648 2.338464 3.597758 2.802890 3.115981 17 C 4.644200 1.341826 3.985739 4.126906 4.327840 18 C 5.576707 2.406865 3.566702 5.044924 5.287150 19 C 5.777405 3.573138 2.345607 4.841418 5.065524 20 C 5.095870 4.064027 1.349320 3.786285 4.021713 21 C 2.868058 4.865448 3.264231 2.399380 3.203675 22 C 1.743720 5.002531 4.685898 2.898315 3.849610 23 C 1.714040 5.962013 7.068935 4.493976 5.398877 24 C 2.543267 6.132590 6.680203 4.928493 5.885570 25 C 3.989083 7.155559 7.741864 6.384750 7.345211 26 C 4.700831 8.029733 9.075960 7.346967 8.293385 27 C 6.077140 9.115025 10.126955 8.682068 9.635383 28 C 6.764216 9.413841 10.020859 9.154233 10.116621 29 C 6.302441 8.691924 8.839127 8.413414 9.367144 30 C 4.986024 7.546712 7.619145 7.027839 7.980486 31 C 8.197767 10.675566 11.285230 10.585197 11.547811 32 H 7.361121 6.708196 5.274242 4.631742 3.697868 33 H 7.418453 7.315510 2.690444 4.966952 4.657373 34 H 2.936987 2.588792 4.475376 2.435086 2.754808 35 H 6.192239 2.679603 4.498735 6.012920 6.305212 36 H 3.745114 5.611341 3.076761 3.328992 4.064993 37 H 2.444159 6.549154 8.099196 5.260821 6.107998 38 H 4.422179 8.037670 9.404293 7.198174 8.111828 39 H 6.774823 9.876006 11.140222 9.474660 10.415070 40 H 7.130260 9.174135 8.990459 9.035190 9.972196 41 H 4.923407 7.132592 6.698686 6.582806 7.508777 42 H 5.270571 6.515618 2.260370 3.356440 3.554397 43 H 4.715317 6.956708 3.797949 2.586327 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182136 6.613870 6.142421 0.000000 10 N 15.679912 14.229046 13.668378 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412421 12 C 1.322247 2.198672 1.340954 7.190831 14.595409 13 C 3.609401 2.432179 1.454941 4.901383 12.349320 14 C 4.488274 2.864728 2.437908 3.775630 11.377411 15 C 4.915802 3.692322 3.264248 3.600443 10.978682 16 C 5.555783 4.181394 4.192860 4.008370 11.112494 17 C 6.123268 5.109976 5.112269 4.808153 11.351699 18 C 6.363362 5.765157 5.467648 5.079932 11.220276 19 C 5.578226 5.239288 4.671285 5.041885 11.450047 20 C 4.687246 4.162614 3.462748 4.531712 11.493329 21 C 5.775284 4.322314 3.753788 2.410082 9.955250 22 C 7.085174 5.388925 5.041845 1.300433 8.874877 23 C 9.194618 7.251483 7.177752 2.308167 7.766599 24 C 9.301618 7.561648 7.250218 1.377877 6.863512 25 C 10.628343 8.973999 8.577697 2.459859 5.388411 26 C 11.808490 10.036474 9.746263 3.743127 4.831443 27 C 13.042383 11.338060 10.981320 4.881185 3.508998 28 C 13.212685 11.681925 11.180695 5.072626 2.595989 29 C 12.179943 10.794234 10.188452 4.225063 3.509227 30 C 10.852205 9.419751 8.846960 2.838714 4.832688 31 C 14.573809 13.090452 12.553257 6.477037 1.158032 32 H 2.151788 2.100872 3.128989 8.564550 16.168048 33 H 2.153096 3.226284 2.128819 7.333999 14.511109 34 H 5.897472 4.200871 4.476129 4.095683 11.190702 35 H 7.401828 6.849008 6.548153 5.492666 10.938450 36 H 6.015828 4.868342 4.027371 2.570682 9.722534 37 H 10.054380 8.028755 8.069376 3.351702 7.732281 38 H 11.851415 9.951301 9.797094 4.099517 5.634624 39 H 13.955149 12.179260 11.887923 5.847132 3.488652 40 H 12.498347 11.269994 10.563620 4.858475 3.489134 41 H 10.072568 8.790458 8.116032 2.463579 5.650710 42 H 3.932007 3.305299 2.070184 4.945783 12.132680 43 H 4.146394 2.796527 2.086434 5.127420 12.455968 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058651 3.622930 1.516485 0.000000 15 C 4.630118 4.123095 2.682685 1.560917 0.000000 16 C 5.026389 5.057840 3.890888 2.586395 1.481511 17 C 5.718704 5.738906 4.980607 3.820034 2.454175 18 C 6.263340 5.854210 5.294639 4.365500 2.817861 19 C 5.706715 4.907809 4.480991 3.867426 2.423212 20 C 4.783574 3.852552 3.153213 2.665954 1.471819 21 C 5.471941 4.789794 2.596758 1.469773 1.577298 22 C 6.610769 6.175799 3.881190 2.616043 2.671868 23 C 8.507159 8.406338 6.082105 4.783921 4.869877 24 C 8.797497 8.378408 6.036766 4.829447 4.723202 25 C 10.196531 9.648347 7.316236 6.184792 5.964106 26 C 11.282957 10.874075 8.501339 7.331760 7.179553 27 C 12.574821 12.065592 9.705694 8.583000 8.358210 28 C 12.881600 12.164919 9.877422 8.846295 8.505694 29 C 11.952917 11.092581 8.887608 7.932410 7.518647 30 C 10.587763 9.787909 7.557936 6.561060 6.185857 31 C 14.280581 13.503614 11.239749 10.244319 9.867728 32 H 1.080353 3.137429 4.463951 4.873968 5.392514 33 H 3.152731 1.080371 2.872463 4.071837 4.445256 34 H 5.138960 5.500009 4.171094 2.766599 2.224217 35 H 7.325789 6.901729 6.326230 5.358701 3.800649 36 H 5.939825 4.879371 2.758618 2.181507 2.210486 37 H 9.279977 9.329159 7.023192 5.722590 5.843359 38 H 11.212629 10.992149 8.604791 7.386591 7.348131 39 H 13.428724 13.007966 10.624478 9.478434 9.295468 40 H 12.381686 11.370560 9.270274 8.414682 7.923710 41 H 9.910415 8.972861 6.839945 5.934778 5.484689 42 H 4.145070 2.665483 1.087028 2.177605 2.912045 43 H 3.901832 3.166312 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758864 2.369193 1.346077 0.000000 20 C 2.442433 2.733714 2.358427 1.332741 0.000000 21 C 2.635671 3.734945 4.063660 3.638049 2.650380 22 C 3.088516 4.138890 4.660730 4.591242 3.875164 23 C 4.716116 5.576558 6.321867 6.624570 6.135223 24 C 4.820666 5.567602 6.005697 6.185707 5.770114 25 C 6.076122 6.647910 6.898022 7.102341 6.836029 26 C 7.139363 7.692521 8.056521 8.377008 8.135960 27 C 8.347735 8.797896 9.028651 9.348767 9.199307 28 C 8.633196 8.990155 8.995306 9.218993 9.149589 29 C 7.788641 8.125583 7.983981 8.087057 8.024970 30 C 6.478608 6.915899 6.870265 6.947232 6.785911 31 C 9.999207 10.284302 10.206133 10.433988 10.433095 32 H 5.544851 6.156249 6.826796 6.427213 5.617220 33 H 5.554121 6.156198 6.029318 4.912694 3.902649 34 H 1.082994 2.110140 3.400627 3.841609 3.432884 35 H 3.304146 2.190323 1.088587 2.162421 3.331264 36 H 3.477783 4.390938 4.382288 3.706264 2.727281 37 H 5.538507 6.342322 7.177187 7.586008 7.140546 38 H 7.183423 7.805922 8.353753 8.743757 8.443943 39 H 9.205293 9.652904 9.955750 10.337459 10.192026 40 H 8.291145 8.544201 8.222603 8.238606 8.248299 41 H 5.939837 6.358282 6.163524 6.098187 5.930681 42 H 4.315982 5.255438 5.274541 4.259633 2.958270 43 H 4.670262 5.864393 6.283176 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539882 1.475229 0.000000 26 C 6.100941 4.723411 3.020289 2.507321 1.401423 27 C 7.285698 5.975252 4.404357 3.778548 2.422141 28 C 7.450703 6.306152 5.207741 4.267542 2.792423 29 C 6.488227 5.517859 4.955822 3.765198 2.422336 30 C 5.126321 4.131471 3.774854 2.485976 1.400777 31 C 8.831500 7.726763 6.621551 5.705486 4.230379 32 H 6.297343 7.325363 9.051897 9.463119 10.891660 33 H 5.004928 6.456862 8.791489 8.601566 9.775758 34 H 2.958409 3.054193 4.257335 4.664256 6.007793 35 H 4.882088 5.286703 6.702710 6.299643 7.006665 36 H 1.085501 2.132715 4.487614 3.914835 4.949155 37 H 4.931507 3.482866 1.080120 2.213083 2.945979 38 H 6.298372 4.843691 2.718523 2.735328 2.162845 39 H 8.231137 6.870151 5.065358 4.654252 3.406313 40 H 6.949285 6.155222 5.899462 4.635148 3.406690 41 H 4.468782 3.732984 4.043229 2.677204 2.147321 42 H 2.751395 4.143589 6.476995 6.201802 7.348602 43 H 3.087648 4.117422 6.093170 6.141849 7.421127 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437956 2.455465 3.722566 32 H 11.915046 13.234400 13.614920 12.740931 11.365933 33 H 11.059615 12.181634 12.161567 11.015617 9.766368 34 H 6.924992 8.204797 8.662565 7.960956 6.634128 35 H 8.108363 8.964383 8.854830 7.867282 6.881010 36 H 6.273196 7.337296 7.316509 6.226916 4.935214 37 H 2.908840 4.244473 5.283976 5.315391 4.317381 38 H 1.084478 2.132793 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155660 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615854 9.730671 9.748923 8.657699 7.388341 43 H 8.524093 9.739941 9.983923 9.069947 7.752891 31 32 33 34 35 31 C 0.000000 32 H 15.027330 0.000000 33 H 13.451847 4.168926 0.000000 34 H 10.058668 5.528140 6.131036 0.000000 35 H 9.979350 7.856304 7.020180 4.186050 0.000000 36 H 8.635679 6.862997 4.858755 3.969429 5.130718 37 H 6.626236 9.746386 9.768471 4.951861 7.500234 38 H 4.586264 11.770350 11.275464 6.808135 8.465669 39 H 2.674211 14.048059 13.162921 8.981699 9.871533 40 H 2.674195 13.215029 11.195837 8.583558 8.044164 41 H 4.599857 10.737653 8.880216 6.245908 6.217877 42 H 11.057541 5.194270 2.568163 4.799991 6.248257 43 H 11.346404 4.809665 3.514626 4.755883 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626642 2.240917 0.000000 39 H 8.338492 4.694436 2.459307 0.000000 40 H 6.546013 6.338478 4.959183 4.301992 0.000000 41 H 4.126810 4.792796 4.296608 4.958210 2.482293 42 H 2.485801 7.482415 8.850368 10.701534 8.920493 43 H 3.242060 6.968828 8.560877 10.613463 9.504227 41 42 43 41 H 0.000000 42 H 6.565247 0.000000 43 H 7.117580 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277847 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4067676107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000012 -0.000021 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 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3211 3088. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3183 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000199 -0.000001046 2 9 0.000000206 0.000001466 -0.000000105 3 9 0.000000291 0.000001307 0.000001006 4 8 0.000000082 0.000000881 -0.000000843 5 1 0.000000131 0.000001278 -0.000000876 6 7 0.000000420 0.000002575 0.000000220 7 7 0.000000255 0.000001844 -0.000000535 8 7 0.000000237 0.000001613 -0.000000109 9 7 -0.000000199 -0.000000666 -0.000000008 10 7 -0.000000529 -0.000003697 0.000000575 11 6 0.000000313 0.000002389 -0.000000354 12 6 0.000000355 0.000002032 0.000000406 13 6 0.000000166 0.000000947 0.000000020 14 6 0.000000099 0.000000741 -0.000000303 15 6 0.000000247 0.000000719 0.000000402 16 6 0.000000087 0.000001090 -0.000000111 17 6 0.000000266 0.000001054 0.000000205 18 6 0.000000219 0.000001472 0.000000726 19 6 0.000000110 0.000001060 0.000001086 20 6 0.000000337 0.000001190 0.000000792 21 6 -0.000000010 0.000000344 -0.000000015 22 6 -0.000000001 -0.000000241 -0.000000254 23 6 -0.000000152 -0.000000751 -0.000000977 24 6 -0.000000200 -0.000001074 -0.000000376 25 6 -0.000000265 -0.000001645 -0.000000219 26 6 -0.000000316 -0.000001998 -0.000000671 27 6 -0.000000432 -0.000002628 -0.000000380 28 6 -0.000000377 -0.000002683 0.000000174 29 6 -0.000000272 -0.000002226 0.000000537 30 6 -0.000000249 -0.000001786 0.000000389 31 6 -0.000000510 -0.000003159 0.000000640 32 1 0.000000389 0.000002786 -0.000000721 33 1 0.000000334 0.000001847 0.000000790 34 1 0.000000118 0.000001008 -0.000000605 35 1 0.000000247 0.000001106 0.000001160 36 1 0.000000026 0.000000045 0.000000460 37 1 -0.000000243 -0.000001019 -0.000001371 38 1 -0.000000367 -0.000001920 -0.000001058 39 1 -0.000000498 -0.000002858 -0.000000657 40 1 -0.000000298 -0.000002379 0.000001108 41 1 -0.000000186 -0.000001451 0.000000729 42 1 0.000000161 0.000000824 0.000000473 43 1 0.000000103 0.000000761 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000032 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 120 122 123 128 129 130 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 215 DE= -8.98D-10 DEPred=-9.30D-10 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00003 0.00021 0.00194 0.00273 0.00367 Eigenvalues --- 0.00753 0.00991 0.01423 0.01582 0.01678 Eigenvalues --- 0.01756 0.01806 0.01871 0.01939 0.01994 Eigenvalues --- 0.02040 0.02082 0.02137 0.02153 0.02173 Eigenvalues --- 0.02188 0.02205 0.02206 0.02243 0.02306 Eigenvalues --- 0.02475 0.02602 0.02701 0.02891 0.02956 Eigenvalues --- 0.03341 0.03512 0.03669 0.05070 0.05332 Eigenvalues --- 0.05641 0.05982 0.06172 0.06445 0.06813 Eigenvalues --- 0.07311 0.07839 0.09009 0.09718 0.12010 Eigenvalues --- 0.12669 0.13471 0.13983 0.14437 0.15175 Eigenvalues --- 0.15229 0.15590 0.15838 0.15902 0.16001 Eigenvalues --- 0.16080 0.17349 0.17910 0.19075 0.20264 Eigenvalues --- 0.21698 0.22071 0.22266 0.22707 0.22868 Eigenvalues --- 0.23315 0.24012 0.24401 0.24712 0.24966 Eigenvalues --- 0.25279 0.25749 0.26647 0.27769 0.28637 Eigenvalues --- 0.29378 0.30380 0.30900 0.31318 0.31708 Eigenvalues --- 0.32535 0.33362 0.34220 0.34339 0.34706 Eigenvalues --- 0.35023 0.35148 0.35208 0.35408 0.35439 Eigenvalues --- 0.35483 0.35566 0.35706 0.35912 0.36063 Eigenvalues --- 0.36296 0.36562 0.38018 0.40808 0.41170 Eigenvalues --- 0.42482 0.43155 0.44128 0.45598 0.45821 Eigenvalues --- 0.47135 0.47436 0.47956 0.49351 0.49539 Eigenvalues --- 0.49854 0.50863 0.51615 0.52376 0.52873 Eigenvalues --- 0.54139 0.55771 0.56543 0.61867 0.62763 Eigenvalues --- 0.64018 0.67170 1.29142 Eigenvalue 1 is 3.05D-05 Eigenvector: D87 D88 D85 D86 D72 1 0.37166 0.35568 0.29473 0.27876 -0.19731 D25 D68 D70 D24 D23 1 -0.19691 0.18948 0.18284 -0.18052 -0.17599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.31143163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63126 0.05013 0.06459 0.25402 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 -0.00000 -0.00000 0.00000 -0.00000 2.94971 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54372 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01171 D91 0.00480 -0.00000 -0.00000 -0.00000 -0.00000 0.00480 D92 -3.13120 0.00000 -0.00000 -0.00000 -0.00000 -3.13120 D93 3.13657 0.00000 -0.00000 0.00000 0.00000 3.13657 D94 -0.00392 0.00000 -0.00000 0.00000 0.00000 -0.00392 D95 -0.00373 -0.00000 -0.00000 0.00000 0.00000 -0.00373 D96 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D97 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D98 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13364 -0.00000 0.00000 0.00000 0.00000 3.13364 D100 -0.00528 -0.00000 0.00000 0.00000 0.00000 -0.00528 D101 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D102 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D103 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D104 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D105 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.830877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647561 5.300783 7.297122 2 9 0 -1.111891 7.919984 3.842979 3 9 0 3.888159 9.620407 3.883480 4 8 0 3.115735 5.624548 4.903916 5 1 0 3.257712 5.387606 3.965797 6 7 0 5.256010 7.457592 0.950113 7 7 0 4.349656 6.053493 2.457977 8 7 0 4.951275 7.088935 3.082029 9 7 0 2.054274 7.542766 8.479321 10 7 0 -0.391479 9.413773 15.446278 11 6 0 4.555642 6.320519 1.180918 12 6 0 5.483174 7.915258 2.169652 13 6 0 4.939664 7.174087 4.534430 14 6 0 3.540019 6.927148 5.063335 15 6 0 2.419441 8.005247 4.927430 16 6 0 1.063672 7.508711 4.595436 17 6 0 0.116998 8.359184 4.155118 18 6 0 0.345105 9.790577 4.256554 19 6 0 1.632632 10.179534 4.202613 20 6 0 2.658375 9.344303 4.365210 21 6 0 3.075611 7.577943 6.296634 22 6 0 2.296489 6.917835 7.364907 23 6 0 1.009660 5.522418 8.872524 24 6 0 1.323969 6.765012 9.351272 25 6 0 0.953307 7.318420 10.667573 26 6 0 0.295307 6.536325 11.626401 27 6 0 -0.053777 7.070354 12.856412 28 6 0 0.257479 8.404919 13.144057 29 6 0 0.917805 9.195929 12.197741 30 6 0 1.261224 8.651172 10.969462 31 6 0 -0.102027 8.963697 14.419299 32 1 0 4.187645 5.673172 0.398178 33 1 0 6.010779 8.819205 2.437444 34 1 0 0.834847 6.457870 4.722911 35 1 0 -0.486521 10.426356 4.555223 36 1 0 3.702658 8.372148 6.689526 37 1 0 0.445963 4.733550 9.348541 38 1 0 0.055606 5.499397 11.418033 39 1 0 -0.562509 6.461641 13.595236 40 1 0 1.156561 10.228324 12.427315 41 1 0 1.772095 9.254365 10.228610 42 1 0 5.325951 8.149151 4.820195 43 1 0 5.585145 6.392344 4.943797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138667 0.000000 3 F 5.944104 5.281437 0.000000 4 O 2.826268 4.926199 4.195809 0.000000 5 H 3.701061 5.051876 4.280285 0.977940 0.000000 6 N 7.612966 7.009467 3.892740 4.855243 4.168019 7 N 5.593319 5.935529 3.868838 2.772936 1.977187 8 N 5.646151 6.166982 2.860226 2.972021 2.558070 9 N 2.567002 5.626950 5.366701 4.194017 5.144403 10 N 9.353241 11.721218 12.331111 11.738832 12.701499 11 C 6.848704 6.462646 4.317248 4.051966 3.210997 12 C 6.916527 6.804037 2.896344 4.281159 3.816784 13 C 4.688249 6.136431 2.741145 2.421634 2.518694 14 C 3.349069 4.910729 2.960895 1.379202 1.911669 15 C 3.677685 3.695079 2.419856 2.480546 2.911954 16 C 3.537651 2.338464 3.597759 2.802890 3.115981 17 C 4.644204 1.341826 3.985740 4.126906 4.327840 18 C 5.576709 2.406865 3.566703 5.044924 5.287151 19 C 5.777406 3.573137 2.345607 4.841417 5.065524 20 C 5.095871 4.064027 1.349320 3.786286 4.021714 21 C 2.868059 4.865449 3.264231 2.399380 3.203675 22 C 1.743720 5.002533 4.685898 2.898315 3.849610 23 C 1.714040 5.962015 7.068934 4.493977 5.398878 24 C 2.543267 6.132590 6.680202 4.928494 5.885571 25 C 3.989084 7.155558 7.741862 6.384751 7.345212 26 C 4.700831 8.029719 9.075956 7.346969 8.293386 27 C 6.077140 9.115012 10.126950 8.682070 9.635384 28 C 6.764217 9.413840 10.020855 9.154234 10.116621 29 C 6.302441 8.691936 8.839124 8.413414 9.367144 30 C 4.986024 7.546726 7.619143 7.027838 7.980485 31 C 8.197767 10.675566 11.285226 10.585197 11.547812 32 H 7.361123 6.708196 5.274247 4.631742 3.697868 33 H 7.418452 7.315501 2.690439 4.966951 4.657372 34 H 2.936992 2.588792 4.475376 2.435085 2.754807 35 H 6.192238 2.679605 4.498735 6.012919 6.305212 36 H 3.745113 5.611342 3.076761 3.328992 4.064993 37 H 2.444158 6.549159 8.099195 5.260822 6.107999 38 H 4.422179 8.037645 9.404289 7.198178 8.111830 39 H 6.774823 9.875986 11.140217 9.474663 10.415072 40 H 7.130260 9.174156 8.990456 9.035189 9.972195 41 H 4.923407 7.132618 6.698686 6.582804 7.508776 42 H 5.270571 6.515618 2.260370 3.356440 3.554397 43 H 4.715317 6.956707 3.797949 2.586327 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182136 6.613872 6.142422 0.000000 10 N 15.679910 14.229048 13.668378 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412421 12 C 1.322247 2.198672 1.340954 7.190830 14.595407 13 C 3.609401 2.432179 1.454941 4.901385 12.349321 14 C 4.488273 2.864730 2.437908 3.775630 11.377411 15 C 4.915801 3.692326 3.264248 3.600440 10.978679 16 C 5.555780 4.181397 4.192860 4.008368 11.112493 17 C 6.123264 5.109979 5.112268 4.808150 11.351696 18 C 6.363360 5.765163 5.467649 5.079928 11.220270 19 C 5.578224 5.239292 4.671285 5.041881 11.450041 20 C 4.687245 4.162619 3.462749 4.531709 11.493325 21 C 5.775284 4.322316 3.753788 2.410082 9.955249 22 C 7.085173 5.388928 5.041846 1.300433 8.874877 23 C 9.194617 7.251485 7.177753 2.308167 7.766600 24 C 9.301617 7.561650 7.250220 1.377877 6.863513 25 C 10.628342 8.974001 8.577698 2.459859 5.388411 26 C 11.808490 10.036477 9.746267 3.743127 4.831443 27 C 13.042382 11.338063 10.981323 4.881185 3.508997 28 C 13.212683 11.681927 11.180695 5.072626 2.595989 29 C 12.179941 10.794234 10.188450 4.225062 3.509228 30 C 10.852202 9.419751 8.846958 2.838713 4.832688 31 C 14.573807 13.090453 12.553258 6.477037 1.158032 32 H 2.151788 2.100873 3.128989 8.564551 16.168049 33 H 2.153096 3.226284 2.128819 7.333997 14.511106 34 H 5.897467 4.200872 4.476127 4.095684 11.190704 35 H 7.401827 6.849013 6.548153 5.492656 10.938438 36 H 6.015827 4.868344 4.027371 2.570683 9.722533 37 H 10.054379 8.028757 8.069377 3.351701 7.732283 38 H 11.851416 9.951305 9.797100 4.099519 5.634624 39 H 13.955149 12.179264 11.887928 5.847133 3.488652 40 H 12.498344 11.269994 10.563616 4.858473 3.489135 41 H 10.072565 8.790457 8.116028 2.463576 5.650710 42 H 3.932007 3.305299 2.070184 4.945784 12.132680 43 H 4.146395 2.796525 2.086434 5.127422 12.455970 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058652 3.622929 1.516485 0.000000 15 C 4.630120 4.123093 2.682685 1.560917 0.000000 16 C 5.026389 5.057836 3.890888 2.586395 1.481512 17 C 5.718705 5.738901 4.980606 3.820034 2.454176 18 C 6.263343 5.854206 5.294639 4.365500 2.817862 19 C 5.706717 4.907805 4.480991 3.867426 2.423211 20 C 4.783577 3.852548 3.153213 2.665954 1.471819 21 C 5.471942 4.789793 2.596758 1.469773 1.577297 22 C 6.610770 6.175798 3.881191 2.616044 2.671867 23 C 8.507160 8.406337 6.082106 4.783921 4.869876 24 C 8.797498 8.378408 6.036768 4.829448 4.723200 25 C 10.196532 9.648346 7.316237 6.184793 5.964103 26 C 11.282958 10.874076 8.501344 7.331762 7.179547 27 C 12.574822 12.065592 9.705699 8.583001 8.358204 28 C 12.881600 12.164917 9.877423 8.846295 8.505691 29 C 11.952917 11.092577 8.887605 7.932409 7.518647 30 C 10.587763 9.787905 7.557932 6.561059 6.185858 31 C 14.280581 13.503612 11.239750 10.244319 9.867725 32 H 1.080353 3.137429 4.463951 4.873969 5.392517 33 H 3.152731 1.080371 2.872464 4.071835 4.445252 34 H 5.138958 5.500004 4.171093 2.766598 2.224217 35 H 7.325793 6.901726 6.326229 5.358699 3.800648 36 H 5.939825 4.879370 2.758618 2.181507 2.210485 37 H 9.279978 9.329158 7.023193 5.722590 5.843358 38 H 11.212630 10.992152 8.604801 7.386595 7.348124 39 H 13.428725 13.007968 10.624485 9.478436 9.295461 40 H 12.381685 11.370554 9.270268 8.414679 7.923712 41 H 9.910415 8.972855 6.839938 5.934776 5.484694 42 H 4.145070 2.665483 1.087028 2.177605 2.912045 43 H 3.901831 3.166314 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358428 1.332741 0.000000 21 C 2.635672 3.734946 4.063660 3.638048 2.650380 22 C 3.088517 4.138890 4.660729 4.591240 3.875163 23 C 4.716117 5.576559 6.321866 6.624568 6.135222 24 C 4.820665 5.567601 6.005694 6.185703 5.770112 25 C 6.076120 6.647908 6.898017 7.102336 6.836026 26 C 7.139355 7.692508 8.056505 8.376995 8.135953 27 C 8.347728 8.797884 9.028636 9.348754 9.199300 28 C 8.633194 8.990153 8.995300 9.218987 9.149585 29 C 7.788646 8.125590 7.983986 8.087059 8.024969 30 C 6.478614 6.915908 6.870272 6.947235 6.785912 31 C 9.999205 10.284299 10.206127 10.433982 10.433091 32 H 5.544853 6.156251 6.826801 6.427217 5.617224 33 H 5.554115 6.156190 6.029311 4.912687 3.902643 34 H 1.082994 2.110140 3.400627 3.841607 3.432885 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477784 4.390939 4.382288 3.706264 2.727280 37 H 5.538509 6.342324 7.177187 7.586007 7.140546 38 H 7.183408 7.805900 8.353730 8.743739 8.443934 39 H 9.205281 9.652886 9.955729 10.337443 10.192017 40 H 8.291155 8.544215 8.222616 8.238613 8.248302 41 H 5.939850 6.358302 6.163544 6.098199 5.930687 42 H 4.315982 5.255438 5.274542 4.259632 2.958269 43 H 4.670262 5.864393 6.283176 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539882 1.475229 0.000000 26 C 6.100941 4.723411 3.020289 2.507321 1.401423 27 C 7.285699 5.975252 4.404357 3.778548 2.422141 28 C 7.450702 6.306152 5.207742 4.267542 2.792423 29 C 6.488225 5.517858 4.955823 3.765198 2.422336 30 C 5.126319 4.131470 3.774855 2.485976 1.400777 31 C 8.831500 7.726763 6.621552 5.705486 4.230379 32 H 6.297345 7.325365 9.051898 9.463120 10.891661 33 H 5.004926 6.456860 8.791487 8.601564 9.775756 34 H 2.958410 3.054195 4.257338 4.664258 6.007795 35 H 4.882085 5.286699 6.702705 6.299635 7.006654 36 H 1.085501 2.132715 4.487614 3.914835 4.949155 37 H 4.931507 3.482866 1.080120 2.213083 2.945980 38 H 6.298374 4.843692 2.718522 2.735329 2.162845 39 H 8.231138 6.870151 5.065359 4.654252 3.406314 40 H 6.949283 6.155221 5.899463 4.635148 3.406691 41 H 4.468779 3.732982 4.043230 2.677204 2.147321 42 H 2.751396 4.143590 6.476996 6.201803 7.348603 43 H 3.087648 4.117423 6.093172 6.141852 7.421130 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790840 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915046 13.234401 13.614921 12.740932 11.365934 33 H 11.059615 12.181633 12.161564 11.015611 9.766362 34 H 6.924987 8.204793 8.662566 7.960963 6.634137 35 H 8.108339 8.964359 8.854818 7.867284 6.881013 36 H 6.273199 7.337298 7.316508 6.226913 4.935210 37 H 2.908839 4.244473 5.283977 5.315393 4.317383 38 H 1.084478 2.132793 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155660 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615860 9.730676 9.748923 8.657694 7.388337 43 H 8.524103 9.739949 9.983924 9.069942 7.752886 31 32 33 34 35 31 C 0.000000 32 H 15.027331 0.000000 33 H 13.451844 4.168926 0.000000 34 H 10.058670 5.528139 6.131030 0.000000 35 H 9.979338 7.856311 7.020173 4.186050 0.000000 36 H 8.635678 6.862998 4.858753 3.969430 5.130715 37 H 6.626237 9.746387 9.768470 4.951865 7.500231 38 H 4.586264 11.770350 11.275468 6.808124 8.465635 39 H 2.674211 14.048060 13.162922 8.981691 9.871502 40 H 2.674196 13.215030 11.195828 8.583569 8.044176 41 H 4.599857 10.737655 8.880207 6.245922 6.217895 42 H 11.057541 5.194270 2.568163 4.799990 6.248256 43 H 11.346405 4.809664 3.514629 4.755882 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626647 2.240915 0.000000 39 H 8.338495 4.694436 2.459307 0.000000 40 H 6.546008 6.338481 4.959183 4.301992 0.000000 41 H 4.126802 4.792799 4.296608 4.958210 2.482293 42 H 2.485801 7.482415 8.850378 10.701542 8.920485 43 H 3.242060 6.968828 8.560893 10.613475 9.504217 41 42 43 41 H 0.000000 42 H 6.565238 0.000000 43 H 7.117568 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277846 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4067082161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000018 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2467 2414. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2474 1733. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 -0.000000084 -0.000001047 2 9 0.000000234 0.000001455 -0.000000068 3 9 0.000000237 0.000001305 0.000000977 4 8 0.000000078 0.000000914 -0.000000863 5 1 0.000000147 0.000001225 -0.000000926 6 7 0.000000356 0.000002452 0.000000142 7 7 0.000000170 0.000001888 -0.000000556 8 7 0.000000147 0.000001542 0.000000197 9 7 0.000000101 -0.000000759 -0.000000045 10 7 -0.000000491 -0.000003644 0.000000624 11 6 0.000000404 0.000002527 -0.000000404 12 6 0.000000430 0.000001961 0.000000205 13 6 0.000000120 0.000000945 0.000000098 14 6 0.000000095 0.000000834 -0.000000123 15 6 0.000000159 0.000000848 0.000000184 16 6 0.000000206 0.000001054 -0.000000089 17 6 0.000000136 0.000001297 0.000000140 18 6 0.000000333 0.000001227 0.000000889 19 6 0.000000213 0.000001094 0.000001141 20 6 0.000000223 0.000001132 0.000000758 21 6 0.000000077 0.000000284 0.000000052 22 6 -0.000000059 -0.000000176 -0.000000342 23 6 -0.000000133 -0.000000892 -0.000000947 24 6 -0.000000333 -0.000001053 -0.000000482 25 6 -0.000000259 -0.000001609 -0.000000161 26 6 -0.000000373 -0.000002010 -0.000000516 27 6 -0.000000322 -0.000002455 -0.000000330 28 6 -0.000000411 -0.000002625 0.000000269 29 6 -0.000000408 -0.000002362 0.000000674 30 6 -0.000000243 -0.000001688 0.000000425 31 6 -0.000000495 -0.000003358 0.000000322 32 1 0.000000401 0.000002817 -0.000000683 33 1 0.000000360 0.000001894 0.000000831 34 1 0.000000112 0.000000956 -0.000000578 35 1 0.000000235 0.000001114 0.000001028 36 1 0.000000025 0.000000044 0.000000460 37 1 -0.000000255 -0.000001025 -0.000001366 38 1 -0.000000356 -0.000001939 -0.000001065 39 1 -0.000000446 -0.000002867 -0.000000689 40 1 -0.000000328 -0.000002393 0.000001062 41 1 -0.000000220 -0.000001441 0.000000672 42 1 0.000000164 0.000000804 0.000000459 43 1 0.000000114 0.000000766 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000054 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 120 122 123 128 129 130 145 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 216 DE= 2.82D-11 DEPred=-2.83D-12 R=-9.96D+00 Trust test=-9.96D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00002 0.00073 0.00195 0.00216 0.00366 Eigenvalues --- 0.00805 0.01005 0.01358 0.01500 0.01581 Eigenvalues --- 0.01758 0.01805 0.01845 0.01937 0.01986 Eigenvalues --- 0.02041 0.02082 0.02135 0.02150 0.02174 Eigenvalues --- 0.02187 0.02205 0.02250 0.02273 0.02319 Eigenvalues --- 0.02489 0.02645 0.02762 0.02913 0.03056 Eigenvalues --- 0.03259 0.03364 0.03590 0.05214 0.05347 Eigenvalues --- 0.05655 0.05904 0.06299 0.06553 0.06848 Eigenvalues --- 0.07302 0.07845 0.08941 0.09864 0.12001 Eigenvalues --- 0.12668 0.13849 0.13961 0.14300 0.15198 Eigenvalues --- 0.15234 0.15581 0.15824 0.15922 0.16001 Eigenvalues --- 0.16095 0.17314 0.17896 0.19073 0.20306 Eigenvalues --- 0.21552 0.22130 0.22241 0.22481 0.22641 Eigenvalues --- 0.23470 0.23960 0.24448 0.24754 0.25023 Eigenvalues --- 0.25245 0.25723 0.26844 0.27666 0.28365 Eigenvalues --- 0.29603 0.30728 0.30845 0.31305 0.31808 Eigenvalues --- 0.32492 0.33452 0.34040 0.34318 0.34534 Eigenvalues --- 0.35022 0.35103 0.35202 0.35419 0.35456 Eigenvalues --- 0.35495 0.35570 0.35787 0.35926 0.36059 Eigenvalues --- 0.36304 0.36405 0.38025 0.40469 0.41705 Eigenvalues --- 0.42486 0.43206 0.44607 0.45657 0.45842 Eigenvalues --- 0.47242 0.47560 0.48157 0.49366 0.49648 Eigenvalues --- 0.50513 0.50835 0.51420 0.52273 0.53379 Eigenvalues --- 0.54346 0.55814 0.57136 0.61929 0.62646 Eigenvalues --- 0.64150 0.66628 1.29222 Eigenvalue 1 is 1.92D-05 Eigenvector: D87 D88 D85 D86 D70 1 0.49452 0.47981 0.43881 0.42410 0.09510 D68 D72 D7 D83 D6 1 0.09258 -0.08332 -0.08022 0.07353 -0.06797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.54289191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.08679 1.08679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00001 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00001 0.00001 2.79966 R24 2.78133 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00001 0.00001 2.74578 R29 2.54372 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 0.00000 -0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 0.00000 0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 0.00000 0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 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A77 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D2 3.13765 -0.00000 -0.00000 0.00002 0.00002 3.13767 D3 -0.00905 0.00000 0.00000 -0.00001 -0.00001 -0.00906 D4 3.13173 0.00000 -0.00000 0.00000 -0.00000 3.13173 D5 -0.89804 -0.00000 -0.00000 -0.00001 -0.00001 -0.89805 D6 1.64439 -0.00000 -0.00000 -0.00000 -0.00001 1.64438 D7 2.86394 0.00000 -0.00000 -0.00001 -0.00001 2.86393 D8 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 0.00000 0.00000 -0.00001 -0.00001 3.13456 D10 0.00551 -0.00000 -0.00000 0.00000 0.00000 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00001 -0.00001 -3.13135 D12 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D13 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13372 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 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D17 3.13426 0.00000 -0.00000 0.00001 0.00001 3.13427 D18 -3.13699 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0.00000 0.00000 0.00000 -0.86412 D37 2.91928 0.00000 0.00000 -0.00000 -0.00000 2.91927 D38 1.61520 0.00000 0.00000 0.00000 0.00000 1.61520 D39 -0.03991 0.00000 0.00000 -0.00001 -0.00001 -0.03993 D40 -2.56012 0.00000 0.00000 -0.00002 -0.00001 -2.56013 D41 2.45097 -0.00000 0.00000 -0.00001 -0.00000 2.45096 D42 -0.06924 -0.00000 -0.00000 -0.00001 -0.00001 -0.06924 D43 0.07405 0.00000 0.00000 -0.00002 -0.00002 0.07403 D44 2.66946 0.00000 0.00000 -0.00000 -0.00000 2.66946 D45 -2.39736 0.00000 0.00000 -0.00002 -0.00002 -2.39738 D46 0.19805 0.00000 0.00000 -0.00001 -0.00000 0.19805 D47 -2.87008 -0.00000 -0.00000 -0.00001 -0.00001 -2.87010 D48 0.28660 -0.00000 0.00000 -0.00002 -0.00002 0.28658 D49 -0.28107 0.00000 0.00000 -0.00001 -0.00001 -0.28107 D50 2.87561 0.00000 0.00000 -0.00001 -0.00001 2.87560 D51 2.29942 0.00000 -0.00000 -0.00002 -0.00002 2.29940 D52 -0.82709 0.00000 0.00000 -0.00002 -0.00002 -0.82711 D53 0.06214 -0.00000 0.00000 0.00001 0.00002 0.06216 D54 3.06653 -0.00000 0.00000 0.00001 0.00001 3.06655 D55 -2.48426 0.00000 -0.00000 0.00001 0.00001 -2.48425 D56 0.52014 0.00000 -0.00000 0.00001 0.00001 0.52014 D57 1.22942 0.00000 0.00000 0.00002 0.00002 1.22944 D58 -2.04937 -0.00000 0.00000 0.00002 0.00002 -2.04935 D59 -0.20650 0.00000 0.00000 -0.00001 -0.00001 -0.20650 D60 -2.55850 0.00000 0.00000 0.00000 0.00000 -2.55850 D61 2.32194 0.00000 0.00000 -0.00002 -0.00002 2.32192 D62 -0.03007 0.00000 0.00000 -0.00001 -0.00001 -0.03008 D63 3.13396 -0.00000 0.00000 -0.00001 -0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 0.00000 0.00000 -0.21000 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91639 -0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 0.00000 -0.00000 0.00001 0.00001 -2.83375 D68 0.50800 -0.00000 -0.00001 0.00004 0.00004 0.50804 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00004 0.00003 -2.43531 D71 -0.27035 -0.00000 0.00000 -0.00000 0.00000 -0.27035 D72 2.65605 0.00000 0.00001 -0.00004 -0.00003 2.65602 D73 2.74673 -0.00000 -0.00000 -0.00001 -0.00001 2.74672 D74 -0.25209 -0.00000 -0.00000 -0.00001 -0.00001 -0.25210 D75 -0.11263 0.00000 -0.00000 0.00003 0.00002 -0.11260 D76 3.01573 -0.00000 -0.00000 0.00005 0.00004 3.01577 D77 1.20693 0.00000 -0.00000 0.00002 0.00002 1.20695 D78 -1.94790 -0.00000 -0.00000 0.00005 0.00004 -1.94786 D79 -2.72994 0.00000 -0.00000 0.00001 0.00001 -2.72993 D80 0.39841 0.00000 -0.00000 0.00003 0.00003 0.39844 D81 0.00813 -0.00000 -0.00000 0.00002 0.00002 0.00815 D82 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13938 D83 -3.13256 -0.00000 0.00000 0.00001 0.00001 -3.13255 D84 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00311 D85 -3.06074 0.00000 0.00002 -0.00001 0.00001 -3.06073 D86 0.08217 0.00000 0.00002 -0.00002 0.00001 0.08218 D87 0.08702 0.00000 0.00002 0.00000 0.00002 0.08704 D88 -3.05326 0.00000 0.00002 -0.00000 0.00002 -3.05324 D89 -3.13548 -0.00000 0.00000 0.00000 0.00000 -3.13547 D90 0.01171 0.00000 0.00000 -0.00000 -0.00000 0.01170 D91 0.00480 -0.00000 0.00000 0.00001 0.00001 0.00481 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.13657 -0.00000 -0.00000 0.00001 0.00000 3.13657 D94 -0.00392 0.00000 -0.00000 -0.00001 -0.00001 -0.00393 D95 -0.00373 -0.00000 -0.00000 0.00000 0.00000 -0.00373 D96 3.13896 0.00000 -0.00000 -0.00001 -0.00001 3.13895 D97 -0.00245 0.00000 -0.00000 -0.00001 -0.00001 -0.00246 D98 -3.14136 0.00000 0.00000 -0.00001 -0.00001 -3.14137 D99 3.13364 0.00000 -0.00000 -0.00000 -0.00001 3.13363 D100 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D101 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D102 -3.14106 -0.00000 0.00000 0.00001 0.00001 -3.14105 D103 3.13790 -0.00000 -0.00000 0.00000 0.00000 3.13791 D104 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D105 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 -0.00000 0.00000 0.00001 0.00001 -3.14067 D107 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00001 0.00001 -0.00063 D109 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.983988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647606 5.300760 7.297133 2 9 0 -1.111881 7.919997 3.843051 3 9 0 3.888169 9.620406 3.883494 4 8 0 3.115759 5.624529 4.903915 5 1 0 3.257714 5.387596 3.965791 6 7 0 5.255954 7.457613 0.950083 7 7 0 4.349643 6.053493 2.457955 8 7 0 4.951269 7.088934 3.082001 9 7 0 2.054294 7.542758 8.479319 10 7 0 -0.391549 9.413803 15.446232 11 6 0 4.555600 6.320532 1.180894 12 6 0 5.483139 7.915271 2.169620 13 6 0 4.939684 7.174073 4.534403 14 6 0 3.540046 6.927128 5.063330 15 6 0 2.419471 8.005232 4.927452 16 6 0 1.063692 7.508704 4.595468 17 6 0 0.117012 8.359188 4.155186 18 6 0 0.345121 9.790581 4.256653 19 6 0 1.632649 10.179531 4.202694 20 6 0 2.658396 9.344297 4.365250 21 6 0 3.075656 7.577916 6.296642 22 6 0 2.296531 6.917813 7.364916 23 6 0 1.009676 5.522412 8.872522 24 6 0 1.323984 6.765007 9.351266 25 6 0 0.953303 7.318424 10.667559 26 6 0 0.295309 6.536328 11.626390 27 6 0 -0.053797 7.070367 12.856390 28 6 0 0.257441 8.404938 13.144025 29 6 0 0.917768 9.195947 12.197708 30 6 0 1.261199 8.651184 10.969436 31 6 0 -0.102081 8.963723 14.419258 32 1 0 4.187587 5.673189 0.398157 33 1 0 6.010752 8.819215 2.437408 34 1 0 0.834871 6.457860 4.722917 35 1 0 -0.486493 10.426350 4.555379 36 1 0 3.702709 8.372117 6.689532 37 1 0 0.445969 4.733551 9.348537 38 1 0 0.055627 5.499394 11.418030 39 1 0 -0.562532 6.461657 13.595215 40 1 0 1.156515 10.228344 12.427278 41 1 0 1.772074 9.254374 10.228586 42 1 0 5.325973 8.149136 4.820171 43 1 0 5.585171 6.392327 4.943753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138662 0.000000 3 F 5.944105 5.281432 0.000000 4 O 2.826268 4.926210 4.195820 0.000000 5 H 3.701058 5.051879 4.280295 0.977939 0.000000 6 N 7.612964 7.009449 3.892738 4.855246 4.168024 7 N 5.593323 5.935535 3.868848 2.772941 1.977194 8 N 5.646157 6.166980 2.860231 2.972028 2.558078 9 N 2.567005 5.626895 5.366687 4.194022 5.144402 10 N 9.353239 11.721098 12.331082 11.738835 12.701495 11 C 6.848704 6.462640 4.317253 4.051968 3.211001 12 C 6.916529 6.804020 2.896339 4.281163 3.816790 13 C 4.688258 6.136433 2.741151 2.421638 2.518699 14 C 3.349071 4.910733 2.960903 1.379202 1.911665 15 C 3.677680 3.695083 2.419857 2.480548 2.911952 16 C 3.537650 2.338464 3.597757 2.802897 3.115979 17 C 4.644193 1.341825 3.985738 4.126916 4.327845 18 C 5.576690 2.406866 3.566706 5.044935 5.287161 19 C 5.777385 3.573133 2.345609 4.841423 5.065531 20 C 5.095863 4.064027 1.349320 3.786293 4.021720 21 C 2.868057 4.865449 3.264234 2.399379 3.203672 22 C 1.743720 5.002517 4.685896 2.898318 3.849609 23 C 1.714040 5.961962 7.068923 4.493979 5.398875 24 C 2.543268 6.132526 6.680186 4.928497 5.885569 25 C 3.989084 7.155472 7.741840 6.384754 7.345209 26 C 4.700830 8.029638 9.075936 7.346971 8.293383 27 C 6.077139 9.114916 10.126928 8.682073 9.635381 28 C 6.764216 9.413730 10.020827 9.154237 10.116618 29 C 6.302442 8.691824 8.839095 8.413418 9.367142 30 C 4.986026 7.546622 7.619117 7.027843 7.980484 31 C 8.197766 10.675449 11.285196 10.585200 11.547808 32 H 7.361119 6.708189 5.274252 4.631742 3.697869 33 H 7.418456 7.315485 2.690433 4.966957 4.657379 34 H 2.937006 2.588793 4.475372 2.435088 2.754792 35 H 6.192193 2.679613 4.498737 6.012918 6.305215 36 H 3.745112 5.611340 3.076762 3.328991 4.064991 37 H 2.444159 6.549100 8.099184 5.260825 6.107998 38 H 4.422176 8.037580 9.404272 7.198177 8.111826 39 H 6.774823 9.875891 11.140195 9.474666 10.415070 40 H 7.130262 9.174041 8.990427 9.035195 9.972194 41 H 4.923410 7.132518 6.698659 6.582810 7.508775 42 H 5.270577 6.515615 2.260372 3.356442 3.554401 43 H 4.715330 6.956711 3.797954 2.586329 2.717159 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184909 1.350379 0.000000 9 N 8.182131 6.613876 6.142431 0.000000 10 N 15.679901 14.229052 13.668392 7.617141 0.000000 11 C 1.355257 1.320838 2.088349 7.811362 15.412413 12 C 1.322246 2.198674 1.340954 7.190830 14.595409 13 C 3.609400 2.432177 1.454942 4.901404 12.349350 14 C 4.488268 2.864728 2.437908 3.775637 11.377418 15 C 4.915789 3.692325 3.264245 3.600416 10.978644 16 C 5.555762 4.181396 4.192856 4.008335 11.112435 17 C 6.123254 5.109989 5.112270 4.808091 11.351589 18 C 6.363365 5.765183 5.467659 5.079851 11.220131 19 C 5.578231 5.239310 4.671294 5.041813 11.449928 20 C 4.687243 4.162629 3.462753 4.531671 11.493265 21 C 5.775279 4.322317 3.753790 2.410082 9.955250 22 C 7.085171 5.388932 5.041853 1.300434 8.874875 23 C 9.194613 7.251489 7.177763 2.308167 7.766596 24 C 9.301611 7.561654 7.250229 1.377876 6.863511 25 C 10.628335 8.974005 8.577708 2.459858 5.388410 26 C 11.808483 10.036481 9.746277 3.743125 4.831442 27 C 13.042375 11.338067 10.981335 4.881184 3.508996 28 C 13.212674 11.681930 11.180707 5.072624 2.595988 29 C 12.179931 10.794238 10.188462 4.225061 3.509228 30 C 10.852194 9.419756 8.846970 2.838713 4.832687 31 C 14.573797 13.090457 12.553270 6.477034 1.158032 32 H 2.151789 2.100871 3.128987 8.564543 16.168031 33 H 2.153094 3.226286 2.128820 7.334002 14.511116 34 H 5.897436 4.200856 4.476114 4.095675 11.190674 35 H 7.401841 6.849034 6.548163 5.492540 10.938233 36 H 6.015825 4.868345 4.027374 2.570690 9.722544 37 H 10.054376 8.028763 8.069388 3.351700 7.732275 38 H 11.851409 9.951308 9.797107 4.099515 5.634623 39 H 13.955144 12.179270 11.887941 5.847132 3.488648 40 H 12.498334 11.269998 10.563629 4.858473 3.489135 41 H 10.072556 8.790461 8.116039 2.463577 5.650709 42 H 3.932008 3.305299 2.070185 4.945801 12.132709 43 H 4.146398 2.796521 2.086436 5.127456 12.456025 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481677 2.537107 0.000000 14 C 4.058647 3.622926 1.516487 0.000000 15 C 4.630114 4.123081 2.682683 1.560916 0.000000 16 C 5.026379 5.057820 3.890889 2.586398 1.481516 17 C 5.718706 5.738890 4.980609 3.820037 2.454179 18 C 6.263359 5.854205 5.294645 4.365505 2.817866 19 C 5.706733 4.907804 4.480992 3.867426 2.423209 20 C 4.783583 3.852542 3.153214 2.665957 1.471819 21 C 5.471939 4.789790 2.596762 1.469775 1.577295 22 C 6.610769 6.175799 3.881202 2.616049 2.671858 23 C 8.507156 8.406339 6.082123 4.783925 4.869855 24 C 8.797493 8.378408 6.036787 4.829452 4.723175 25 C 10.196525 9.648347 7.316261 6.184798 5.964074 26 C 11.282953 10.874077 8.501366 7.331766 7.179520 27 C 12.574816 12.065595 9.705724 8.583007 8.358175 28 C 12.881592 12.164919 9.877450 8.846301 8.505657 29 C 11.952908 11.092578 8.887633 7.932416 7.518613 30 C 10.587756 9.787906 7.557960 6.561067 6.185824 31 C 14.280571 13.503613 11.239777 10.244325 9.867690 32 H 1.080353 3.137430 4.463948 4.873963 5.392510 33 H 3.152730 1.080370 2.872467 4.071836 4.445243 34 H 5.138931 5.499979 4.171090 2.766599 2.224219 35 H 7.325816 6.901729 6.326226 5.358692 3.800641 36 H 5.939824 4.879369 2.758622 2.181509 2.210481 37 H 9.279976 9.329162 7.023212 5.722595 5.843338 38 H 11.212625 10.992152 8.604817 7.386596 7.348100 39 H 13.428721 13.007972 10.624511 9.478442 9.295433 40 H 12.381677 11.370555 9.270298 8.414688 7.923678 41 H 9.910407 8.972855 6.839965 5.934784 5.484660 42 H 4.145070 2.665485 1.087028 2.177606 2.912040 43 H 3.901830 3.166320 1.093320 2.117273 3.552940 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416217 1.453002 0.000000 19 C 2.758858 2.369190 1.346076 0.000000 20 C 2.442434 2.733716 2.358433 1.332741 0.000000 21 C 2.635675 3.734942 4.063651 3.638033 2.650373 22 C 3.088509 4.138869 4.660697 4.591208 3.875147 23 C 4.716086 5.576505 6.321800 6.624511 6.135192 24 C 4.820628 5.567535 6.005611 6.185632 5.770074 25 C 6.076074 6.647824 6.897910 7.102247 6.835978 26 C 7.139313 7.692431 8.056406 8.376912 8.135909 27 C 8.347680 8.797794 9.028521 9.348660 9.199250 28 C 8.633140 8.990052 8.995170 9.218881 9.149528 29 C 7.788590 8.125487 7.983851 8.086948 8.024910 30 C 6.478560 6.915810 6.870145 6.947130 6.785856 31 C 9.999148 10.284193 10.205990 10.433870 10.433031 32 H 5.544840 6.156251 6.826818 6.427233 5.617231 33 H 5.554103 6.156180 6.029309 4.912686 3.902637 34 H 1.082994 2.110139 3.400630 3.841603 3.432883 35 H 3.304139 2.190327 1.088587 2.162421 3.331263 36 H 3.477786 4.390933 4.382275 3.706245 2.727270 37 H 5.538477 6.342267 7.177117 7.585948 7.140515 38 H 7.183375 7.805836 8.353647 8.743668 8.443896 39 H 9.205235 9.652800 9.955617 10.337352 10.191969 40 H 8.291098 8.544110 8.222476 8.238499 8.248241 41 H 5.939797 6.358205 6.163416 6.098092 5.930628 42 H 4.315980 5.255436 5.274541 4.259628 2.958264 43 H 4.670264 5.864396 6.283180 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889541 2.424049 0.000000 24 C 3.613850 2.216931 1.368221 0.000000 25 C 4.865864 3.587785 2.539881 1.475229 0.000000 26 C 6.100939 4.723408 3.020287 2.507320 1.401423 27 C 7.285697 5.975249 4.404355 3.778547 2.422141 28 C 7.450702 6.306150 5.207739 4.267541 2.792422 29 C 6.488227 5.517858 4.955822 3.765197 2.422336 30 C 5.126321 4.131471 3.774854 2.485976 1.400778 31 C 8.831499 7.726760 6.621549 5.705484 4.230377 32 H 6.297340 7.325361 9.051889 9.463110 10.891648 33 H 5.004927 6.456865 8.791493 8.601570 9.775763 34 H 2.958421 3.054205 4.257328 4.664246 6.007775 35 H 4.882056 5.286639 6.702600 6.299507 7.006493 36 H 1.085501 2.132717 4.487615 3.914840 4.949162 37 H 4.931504 3.482863 1.080119 2.213082 2.945976 38 H 6.298368 4.843685 2.718520 2.735327 2.162845 39 H 8.231137 6.870148 5.065358 4.654252 3.406314 40 H 6.949286 6.155222 5.899462 4.635148 3.406691 41 H 4.468783 3.732985 4.043229 2.677205 2.147321 42 H 2.751397 4.143598 6.477009 6.201819 7.348624 43 H 3.087652 4.117441 6.093204 6.141887 7.421173 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416018 2.790841 2.407696 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722564 32 H 11.915034 13.234387 13.614905 12.740916 11.365920 33 H 11.059622 12.181643 12.161573 11.015619 9.766371 34 H 6.924971 8.204771 8.662539 7.960935 6.634111 35 H 8.108186 8.964186 8.854624 7.867085 6.880826 36 H 6.273202 7.337304 7.316518 6.226925 4.935224 37 H 2.908835 4.244468 5.283971 5.315388 4.317379 38 H 1.084478 2.132794 3.385553 3.875008 3.404176 39 H 2.148892 1.084067 2.156912 3.408908 3.874885 40 H 3.874801 3.409078 2.155660 1.084226 2.150278 41 H 3.394476 3.874152 3.393441 2.147253 1.083371 42 H 8.615878 9.730699 9.748949 8.657722 7.388363 43 H 8.524143 9.739996 9.983975 9.069994 7.752936 31 32 33 34 35 31 C 0.000000 32 H 15.027313 0.000000 33 H 13.451853 4.168927 0.000000 34 H 10.058640 5.528107 6.131011 0.000000 35 H 9.979136 7.856338 7.020176 4.186045 0.000000 36 H 8.635687 6.862996 4.858756 3.969439 5.130681 37 H 6.626230 9.746380 9.768478 4.951853 7.500120 38 H 4.586264 11.770339 11.275472 6.808113 8.465504 39 H 2.674210 14.048047 13.162933 8.981671 9.871332 40 H 2.674194 13.215014 11.195837 8.583541 8.043971 41 H 4.599855 10.737640 8.880214 6.245897 6.217710 42 H 11.057568 5.194270 2.568168 4.799987 6.248246 43 H 11.346458 4.809662 3.514636 4.755883 7.299950 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626646 2.240911 0.000000 39 H 8.338501 4.694432 2.459310 0.000000 40 H 6.546023 6.338476 4.959184 4.301992 0.000000 41 H 4.126819 4.792795 4.296608 4.958210 2.482293 42 H 2.485803 7.482430 8.850391 10.701564 8.920514 43 H 3.242063 6.968863 8.560925 10.613522 9.504271 41 42 43 41 H 0.000000 42 H 6.565265 0.000000 43 H 7.117617 1.780122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277874 0.0637788 0.0619055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4089818789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000036 -0.000017 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 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3226 239. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000485 0.000000580 -0.000000394 2 9 -0.000000164 0.000001092 0.000000027 3 9 0.000000221 0.000001497 0.000001008 4 8 0.000000026 0.000001456 -0.000001580 5 1 0.000000202 0.000000466 -0.000001495 6 7 -0.000000257 0.000001742 -0.000000581 7 7 0.000000483 0.000002529 -0.000000658 8 7 -0.000000038 0.000001697 0.000002207 9 7 0.000002070 -0.000002075 -0.000000884 10 7 -0.000000330 -0.000003683 0.000000251 11 6 0.000000118 0.000002708 -0.000001512 12 6 0.000000982 0.000000832 0.000000237 13 6 -0.000000731 0.000000636 0.000000591 14 6 0.000000242 0.000002685 0.000001785 15 6 -0.000001650 0.000000233 -0.000000775 16 6 0.000001915 0.000001110 0.000000501 17 6 0.000000052 0.000002946 -0.000000461 18 6 0.000001792 0.000000047 0.000002630 19 6 0.000000179 0.000000210 0.000001272 20 6 -0.000000539 0.000001796 -0.000000403 21 6 0.000000120 0.000000306 0.000000029 22 6 -0.000000037 0.000000890 -0.000001297 23 6 0.000000614 -0.000001636 -0.000000293 24 6 -0.000002311 -0.000000840 -0.000000669 25 6 -0.000000137 -0.000001244 0.000000518 26 6 -0.000000990 -0.000001432 -0.000000706 27 6 -0.000000003 -0.000002261 -0.000000501 28 6 -0.000000459 -0.000002836 0.000000004 29 6 -0.000000543 -0.000002535 0.000000976 30 6 0.000000547 -0.000002621 0.000000101 31 6 -0.000000929 -0.000003229 0.000001314 32 1 0.000000760 0.000002988 -0.000000676 33 1 0.000000130 0.000002384 0.000001094 34 1 0.000000056 0.000000754 -0.000000505 35 1 0.000000254 0.000001330 0.000000035 36 1 0.000000126 -0.000000086 0.000000610 37 1 -0.000000201 -0.000001288 -0.000001346 38 1 -0.000000441 -0.000001997 -0.000000973 39 1 -0.000000316 -0.000003006 -0.000000643 40 1 -0.000000451 -0.000002228 0.000000984 41 1 -0.000000399 -0.000001285 0.000000396 42 1 0.000000105 0.000000587 0.000000362 43 1 0.000000419 0.000000779 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001546 RMS 0.000000392 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 2.22D-10 DEPred=-1.98D-11 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00128 0.00209 0.00278 0.00581 Eigenvalues --- 0.00864 0.01074 0.01430 0.01613 0.01709 Eigenvalues --- 0.01754 0.01804 0.01847 0.01890 0.01995 Eigenvalues --- 0.02060 0.02077 0.02131 0.02159 0.02163 Eigenvalues --- 0.02185 0.02204 0.02221 0.02318 0.02352 Eigenvalues --- 0.02504 0.02638 0.02821 0.02905 0.03070 Eigenvalues --- 0.03336 0.03647 0.03777 0.04971 0.05173 Eigenvalues --- 0.05413 0.05846 0.06302 0.06574 0.06807 Eigenvalues --- 0.07252 0.07935 0.08994 0.10122 0.12069 Eigenvalues --- 0.12732 0.12990 0.13805 0.14462 0.14907 Eigenvalues --- 0.15245 0.15501 0.15647 0.15931 0.16000 Eigenvalues --- 0.16070 0.17504 0.17909 0.18702 0.20008 Eigenvalues --- 0.20928 0.21627 0.21916 0.22294 0.22458 Eigenvalues --- 0.23335 0.24190 0.24312 0.24748 0.25044 Eigenvalues --- 0.25350 0.25648 0.26652 0.27718 0.29171 Eigenvalues --- 0.29486 0.30117 0.31103 0.31326 0.31772 Eigenvalues --- 0.32506 0.33039 0.33516 0.34062 0.34748 Eigenvalues --- 0.35010 0.35065 0.35191 0.35412 0.35440 Eigenvalues --- 0.35482 0.35538 0.35741 0.35934 0.36045 Eigenvalues --- 0.36224 0.36440 0.37011 0.40823 0.42017 Eigenvalues --- 0.42117 0.42548 0.43819 0.45561 0.46048 Eigenvalues --- 0.46637 0.47498 0.47991 0.48679 0.49301 Eigenvalues --- 0.49772 0.50679 0.51715 0.52795 0.52944 Eigenvalues --- 0.54266 0.55922 0.56187 0.61279 0.62520 Eigenvalues --- 0.63981 0.66899 1.29109 Eigenvalue 1 is 8.01D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.48149 0.47341 0.46634 0.45826 -0.11730 D78 D80 D75 D77 D90 1 -0.10834 -0.09833 -0.08964 -0.08068 0.07643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.68991865D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00110105 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000085 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 0.00000 -0.00001 -0.00001 3.29515 R2 3.23907 -0.00000 0.00000 0.00001 0.00001 3.23907 R3 2.53568 0.00000 0.00000 0.00001 0.00001 2.53569 R4 2.54985 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00002 -0.00002 2.56105 R8 2.49868 0.00000 0.00000 0.00001 0.00001 2.49870 R9 2.55185 0.00000 0.00000 -0.00001 -0.00001 2.55184 R10 2.49602 0.00000 0.00000 0.00001 0.00001 2.49603 R11 2.53404 0.00000 0.00000 0.00001 0.00001 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00001 0.00001 2.60382 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00001 -0.00001 2.04157 R17 2.04160 0.00000 0.00000 0.00001 0.00001 2.04161 R18 2.86574 -0.00000 0.00000 -0.00002 -0.00002 2.86573 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06607 R21 2.94970 -0.00000 0.00000 -0.00002 -0.00002 2.94968 R22 2.77747 -0.00000 0.00000 -0.00003 -0.00003 2.77745 R23 2.79966 -0.00000 0.00000 -0.00004 -0.00004 2.79962 R24 2.78134 0.00000 0.00000 -0.00002 -0.00002 2.78131 R25 2.98065 0.00000 0.00000 0.00005 0.00005 2.98071 R26 2.54474 0.00000 0.00000 0.00002 0.00002 2.54475 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74578 -0.00000 0.00000 -0.00006 -0.00006 2.74572 R29 2.54371 -0.00000 0.00000 0.00001 0.00001 2.54373 R30 2.05713 -0.00000 0.00000 -0.00001 -0.00001 2.05712 R31 2.51852 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 0.00000 -0.00003 -0.00003 2.79267 R33 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05129 R34 2.58556 -0.00000 0.00000 0.00001 0.00001 2.58557 R35 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R36 2.78778 0.00000 0.00000 0.00001 0.00001 2.78779 R37 2.64831 -0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00001 -0.00001 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 0.00000 0.00001 0.00001 2.64376 R44 2.71734 0.00000 0.00000 0.00000 0.00000 2.71735 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00001 0.00001 2.04728 A1 1.55365 0.00000 0.00000 0.00003 0.00003 1.55368 A2 1.87030 0.00000 0.00000 0.00002 0.00002 1.87031 A3 1.79478 -0.00000 0.00000 -0.00001 -0.00001 1.79477 A4 1.79499 0.00000 0.00000 0.00001 0.00001 1.79500 A5 1.91218 -0.00000 0.00000 -0.00002 -0.00002 1.91217 A6 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99860 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00001 0.00001 1.92422 A13 2.21695 -0.00000 0.00000 0.00001 0.00001 2.21696 A14 2.14201 -0.00000 0.00000 -0.00002 -0.00002 2.14199 A15 1.92410 -0.00000 0.00000 0.00004 0.00004 1.92413 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00003 -0.00003 1.90412 A18 1.96314 0.00000 0.00000 0.00002 0.00002 1.96317 A19 1.87327 0.00000 0.00000 -0.00002 -0.00002 1.87324 A20 1.91043 -0.00000 0.00000 -0.00001 -0.00001 1.91042 A21 1.97949 -0.00000 0.00000 -0.00001 -0.00001 1.97948 A22 2.00580 -0.00000 0.00000 -0.00003 -0.00003 2.00577 A23 2.00201 0.00000 0.00000 -0.00000 -0.00000 2.00201 A24 2.11735 0.00000 0.00000 0.00003 0.00003 2.11738 A25 2.10852 -0.00000 0.00000 0.00000 0.00000 2.10852 A26 2.03196 -0.00000 0.00000 0.00005 0.00005 2.03201 A27 2.14731 0.00000 0.00000 -0.00002 -0.00002 2.14729 A28 1.94752 0.00000 0.00000 0.00002 0.00002 1.94754 A29 2.07651 -0.00000 0.00000 -0.00001 -0.00001 2.07650 A30 2.10659 0.00000 0.00000 -0.00004 -0.00004 2.10656 A31 2.10011 -0.00000 0.00000 -0.00002 -0.00002 2.10009 A32 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A33 2.09759 0.00000 0.00000 0.00001 0.00001 2.09760 A34 2.10968 -0.00000 0.00000 -0.00002 -0.00002 2.10966 A35 2.07426 0.00000 0.00000 0.00001 0.00001 2.07427 A36 2.08172 -0.00000 0.00000 0.00002 0.00002 2.08174 A37 2.01753 0.00000 0.00000 0.00003 0.00003 2.01756 A38 2.06528 0.00000 0.00000 0.00001 0.00001 2.06529 A39 2.18090 -0.00000 0.00000 -0.00001 -0.00001 2.18090 A40 2.15340 0.00000 0.00000 -0.00004 -0.00004 2.15336 A41 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06065 A42 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A43 2.08498 -0.00000 0.00000 0.00002 0.00002 2.08500 A44 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 -0.00001 -0.00001 2.03213 A46 2.12842 0.00000 0.00000 0.00010 0.00010 2.12853 A47 1.93509 0.00000 0.00000 -0.00001 -0.00001 1.93508 A48 1.94950 -0.00000 0.00000 -0.00003 -0.00003 1.94947 A49 1.99286 -0.00000 0.00000 -0.00001 -0.00001 1.99285 A50 2.19238 0.00000 0.00000 0.00004 0.00004 2.19242 A51 2.09787 0.00000 0.00000 -0.00003 -0.00003 2.09784 A52 1.93215 -0.00000 0.00000 -0.00004 -0.00004 1.93212 A53 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 A54 2.25103 0.00000 0.00000 0.00001 0.00001 2.25103 A55 1.99650 -0.00000 0.00000 0.00002 0.00002 1.99652 A56 2.07839 0.00000 0.00000 -0.00001 -0.00001 2.07837 A57 2.20829 0.00000 0.00000 -0.00001 -0.00001 2.20827 A58 2.11659 0.00000 0.00000 -0.00002 -0.00002 2.11657 A59 2.08746 -0.00000 0.00000 -0.00001 -0.00001 2.08745 A60 2.07914 -0.00000 0.00000 0.00003 0.00003 2.07917 A61 2.10661 0.00000 0.00000 -0.00001 -0.00001 2.10660 A62 2.10125 0.00000 0.00000 -0.00003 -0.00003 2.10122 A63 2.07531 -0.00000 0.00000 0.00004 0.00004 2.07535 A64 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10226 A66 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A67 2.10001 -0.00000 0.00000 0.00001 0.00001 2.10002 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00001 -0.00001 2.09227 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 0.00000 0.00001 0.00001 2.09335 A72 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10251 A73 2.10617 -0.00000 0.00000 -0.00003 -0.00003 2.10615 A74 2.07832 0.00000 0.00000 0.00001 0.00001 2.07833 A75 2.09869 0.00000 0.00000 0.00002 0.00002 2.09871 A76 3.14167 0.00000 0.00000 -0.00001 -0.00001 3.14166 A77 3.14163 0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00860 -0.00000 0.00000 0.00002 0.00002 0.00862 D2 3.13767 -0.00000 0.00000 -0.00011 -0.00011 3.13756 D3 -0.00906 0.00000 0.00000 0.00002 0.00002 -0.00904 D4 3.13173 0.00000 0.00000 -0.00020 -0.00020 3.13153 D5 -0.89805 0.00000 0.00000 0.00011 0.00011 -0.89794 D6 1.64438 -0.00000 0.00000 0.00010 0.00010 1.64448 D7 2.86393 0.00000 0.00000 0.00012 0.00012 2.86405 D8 -0.00674 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D9 3.13456 0.00000 0.00000 0.00006 0.00006 3.13462 D10 0.00551 -0.00000 0.00000 0.00003 0.00003 0.00555 D11 -3.13135 0.00000 0.00000 0.00002 0.00002 -3.13133 D12 -0.00130 -0.00000 0.00000 0.00003 0.00003 -0.00127 D13 3.13372 -0.00000 0.00000 -0.00001 -0.00001 3.13372 D14 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D15 -3.13623 -0.00000 0.00000 -0.00008 -0.00008 -3.13631 D16 -0.00283 0.00000 0.00000 -0.00004 -0.00004 -0.00287 D17 3.13427 -0.00000 0.00000 -0.00003 -0.00003 3.13424 D18 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D19 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00013 D20 -0.82767 0.00000 0.00000 -0.00002 -0.00002 -0.82768 D21 -2.98094 -0.00000 0.00000 -0.00007 -0.00007 -2.98101 D22 1.22527 0.00000 0.00000 -0.00004 -0.00004 1.22524 D23 2.30581 0.00000 0.00000 -0.00006 -0.00006 2.30575 D24 0.15254 0.00000 0.00000 -0.00011 -0.00011 0.15243 D25 -1.92443 0.00000 0.00000 -0.00008 -0.00008 -1.92451 D26 -0.00557 -0.00000 0.00000 -0.00005 -0.00005 -0.00562 D27 -3.13538 0.00000 0.00000 0.00007 0.00007 -3.13531 D28 -0.00171 0.00000 0.00000 0.00006 0.00006 -0.00165 D29 -3.13785 0.00000 0.00000 0.00010 0.00010 -3.13775 D30 1.20781 -0.00000 0.00000 -0.00004 -0.00004 1.20777 D31 -1.29199 0.00000 0.00000 -0.00000 -0.00000 -1.29199 D32 -2.59606 -0.00000 0.00000 -0.00006 -0.00006 -2.59612 D33 -2.96639 -0.00000 0.00000 0.00001 0.00001 -2.96638 D34 0.81700 0.00000 0.00000 0.00004 0.00004 0.81704 D35 -0.48707 -0.00000 0.00000 -0.00001 -0.00001 -0.48708 D36 -0.86412 -0.00000 0.00000 -0.00001 -0.00001 -0.86413 D37 2.91927 0.00000 0.00000 0.00002 0.00002 2.91930 D38 1.61520 -0.00000 0.00000 -0.00003 -0.00003 1.61517 D39 -0.03993 0.00000 0.00000 0.00006 0.00006 -0.03986 D40 -2.56013 0.00000 0.00000 -0.00003 -0.00003 -2.56016 D41 2.45096 0.00000 0.00000 0.00004 0.00004 2.45100 D42 -0.06924 0.00000 0.00000 -0.00005 -0.00005 -0.06930 D43 0.07403 0.00000 0.00000 0.00015 0.00015 0.07418 D44 2.66946 -0.00000 0.00000 0.00005 0.00005 2.66950 D45 -2.39738 0.00000 0.00000 0.00017 0.00017 -2.39721 D46 0.19805 0.00000 0.00000 0.00007 0.00007 0.19811 D47 -2.87010 -0.00000 0.00000 -0.00007 -0.00007 -2.87016 D48 0.28658 -0.00000 0.00000 -0.00001 -0.00001 0.28657 D49 -0.28107 -0.00000 0.00000 -0.00000 -0.00000 -0.28107 D50 2.87560 -0.00000 0.00000 0.00006 0.00006 2.87566 D51 2.29940 0.00000 0.00000 -0.00006 -0.00006 2.29934 D52 -0.82711 0.00000 0.00000 -0.00001 -0.00001 -0.82712 D53 0.06216 0.00000 0.00000 0.00005 0.00005 0.06221 D54 3.06655 0.00000 0.00000 0.00010 0.00010 3.06665 D55 -2.48425 0.00000 0.00000 -0.00005 -0.00005 -2.48429 D56 0.52014 0.00000 0.00000 0.00000 0.00000 0.52015 D57 1.22944 -0.00000 0.00000 0.00001 0.00001 1.22945 D58 -2.04935 -0.00000 0.00000 0.00006 0.00006 -2.04929 D59 -0.20650 0.00000 0.00000 0.00010 0.00010 -0.20640 D60 -2.55850 -0.00000 0.00000 0.00005 0.00005 -2.55845 D61 2.32192 0.00000 0.00000 0.00005 0.00005 2.32197 D62 -0.03008 0.00000 0.00000 0.00000 0.00000 -0.03007 D63 3.13396 0.00000 0.00000 0.00002 0.00002 3.13398 D64 -0.21000 0.00000 0.00000 0.00004 0.00004 -0.20997 D65 -0.02282 0.00000 0.00000 -0.00004 -0.00004 -0.02286 D66 2.91640 0.00000 0.00000 -0.00002 -0.00002 2.91638 D67 -2.83375 0.00000 0.00000 -0.00006 -0.00006 -2.83380 D68 0.50804 -0.00000 0.00000 -0.00022 -0.00022 0.50782 D69 0.50609 0.00000 0.00000 -0.00007 -0.00007 0.50602 D70 -2.43531 -0.00000 0.00000 -0.00024 -0.00024 -2.43555 D71 -0.27035 -0.00000 0.00000 0.00007 0.00007 -0.27028 D72 2.65602 0.00000 0.00000 0.00026 0.00026 2.65627 D73 2.74672 0.00000 0.00000 0.00001 0.00001 2.74674 D74 -0.25210 0.00000 0.00000 -0.00004 -0.00004 -0.25214 D75 -0.11260 0.00000 0.00000 -0.00035 -0.00035 -0.11295 D76 3.01577 -0.00000 0.00000 -0.00049 -0.00049 3.01528 D77 1.20695 -0.00000 0.00000 -0.00031 -0.00031 1.20664 D78 -1.94786 -0.00000 0.00000 -0.00045 -0.00045 -1.94831 D79 -2.72993 0.00000 0.00000 -0.00026 -0.00026 -2.73019 D80 0.39844 -0.00000 0.00000 -0.00040 -0.00040 0.39805 D81 0.00815 -0.00000 0.00000 -0.00005 -0.00005 0.00810 D82 -3.13938 -0.00000 0.00000 -0.00009 -0.00009 -3.13946 D83 -3.13255 -0.00000 0.00000 0.00019 0.00019 -3.13236 D84 0.00311 0.00000 0.00000 0.00015 0.00015 0.00326 D85 -3.06073 0.00000 0.00000 0.00182 0.00182 -3.05891 D86 0.08218 0.00000 0.00000 0.00186 0.00186 0.08404 D87 0.08704 -0.00000 0.00000 0.00187 0.00187 0.08891 D88 -3.05324 -0.00000 0.00000 0.00190 0.00190 -3.05133 D89 -3.13547 -0.00000 0.00000 0.00010 0.00010 -3.13538 D90 0.01170 0.00000 0.00000 0.00030 0.00030 0.01200 D91 0.00481 -0.00000 0.00000 0.00006 0.00006 0.00487 D92 -3.13120 0.00000 0.00000 0.00027 0.00027 -3.13093 D93 3.13657 -0.00000 0.00000 -0.00018 -0.00018 3.13640 D94 -0.00393 0.00000 0.00000 -0.00002 -0.00002 -0.00395 D95 -0.00373 -0.00000 0.00000 -0.00014 -0.00014 -0.00387 D96 3.13895 0.00000 0.00000 0.00001 0.00001 3.13897 D97 -0.00246 0.00000 0.00000 0.00005 0.00005 -0.00241 D98 -3.14137 0.00000 0.00000 0.00012 0.00012 -3.14125 D99 3.13363 0.00000 0.00000 -0.00016 -0.00016 3.13348 D100 -0.00528 0.00000 0.00000 -0.00008 -0.00008 -0.00536 D101 -0.00102 -0.00000 0.00000 -0.00008 -0.00008 -0.00109 D102 -3.14105 -0.00000 0.00000 -0.00006 -0.00006 -3.14111 D103 3.13791 -0.00000 0.00000 -0.00015 -0.00015 3.13776 D104 -0.00213 -0.00000 0.00000 -0.00013 -0.00013 -0.00226 D105 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 -0.00000 0.00000 -0.00004 -0.00004 -3.14070 D107 -3.14107 -0.00000 0.00000 -0.00002 -0.00002 -3.14110 D108 -0.00063 -0.00000 0.00000 -0.00006 -0.00006 -0.00069 D109 0.00033 0.00000 0.00000 0.00011 0.00011 0.00044 D110 3.14081 -0.00000 0.00000 -0.00004 -0.00004 3.14077 D111 -3.14011 0.00000 0.00000 0.00015 0.00015 -3.13996 D112 0.00038 -0.00000 0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.006475 0.000006 NO RMS Displacement 0.001101 0.000004 NO Predicted change in Energy=-1.137471D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646470 5.301062 7.296771 2 9 0 -1.111862 7.920986 3.842446 3 9 0 3.888578 9.620279 3.883636 4 8 0 3.115181 5.624577 4.903783 5 1 0 3.257347 5.387599 3.965698 6 7 0 5.256590 7.457265 0.950397 7 7 0 4.349708 6.053294 2.458057 8 7 0 4.951378 7.088607 3.082259 9 7 0 2.054139 7.542672 8.479326 10 7 0 -0.391090 9.413550 15.446494 11 6 0 4.555995 6.320310 1.181038 12 6 0 5.483567 7.914877 2.169998 13 6 0 4.939487 7.173742 4.534657 14 6 0 3.539709 6.927084 5.063321 15 6 0 2.419358 8.005382 4.927255 16 6 0 1.063532 7.509168 4.595085 17 6 0 0.117097 8.359901 4.154730 18 6 0 0.345514 9.791210 4.256250 19 6 0 1.633135 10.179907 4.202518 20 6 0 2.658660 9.344414 4.365164 21 6 0 3.075245 7.577908 6.296569 22 6 0 2.295963 6.917875 7.364751 23 6 0 1.008862 5.522594 8.872311 24 6 0 1.323667 6.765006 9.351221 25 6 0 0.953300 7.318341 10.667642 26 6 0 0.297084 6.535658 11.627216 27 6 0 -0.051852 7.069642 12.857287 28 6 0 0.257717 8.404751 13.144205 29 6 0 0.916295 9.196340 12.197148 30 6 0 1.259663 8.651608 10.968843 31 6 0 -0.101698 8.963507 14.419484 32 1 0 4.188104 5.673006 0.398217 33 1 0 6.011254 8.818741 2.437927 34 1 0 0.834445 6.458377 4.722501 35 1 0 -0.486036 10.427186 4.554687 36 1 0 3.702374 8.371990 6.689566 37 1 0 0.444806 4.733901 9.348202 38 1 0 0.058863 5.498275 11.419416 39 1 0 -0.559106 6.460452 13.596731 40 1 0 1.153725 10.229166 12.426157 41 1 0 1.769157 9.255245 10.227397 42 1 0 5.325960 8.148704 4.820517 43 1 0 5.584712 6.391842 4.944121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138556 0.000000 3 F 5.944087 5.281448 0.000000 4 O 2.826334 4.926238 4.195769 0.000000 5 H 3.701142 5.052052 4.280277 0.977943 0.000000 6 N 7.613057 7.009720 3.892811 4.855269 4.168037 7 N 5.593433 5.935786 3.868889 2.772983 1.977216 8 N 5.646224 6.167140 2.860264 2.972029 2.558053 9 N 2.566993 5.627375 5.366748 4.193973 5.144404 10 N 9.353192 11.721826 12.331179 11.738782 12.701498 11 C 6.848823 6.462960 4.317323 4.052014 3.211038 12 C 6.916584 6.804176 2.896367 4.281157 3.816769 13 C 4.688300 6.136477 2.741128 2.421623 2.518653 14 C 3.349119 4.910752 2.960855 1.379203 1.911679 15 C 3.677677 3.695057 2.419844 2.480514 2.911976 16 C 3.537606 2.338461 3.597754 2.802898 3.116088 17 C 4.644125 1.341830 3.985739 4.126934 4.327988 18 C 5.576620 2.406849 3.566701 5.044917 5.287247 19 C 5.777345 3.573148 2.345611 4.841411 5.065606 20 C 5.095835 4.064015 1.349322 3.786252 4.021739 21 C 2.868071 4.865418 3.264205 2.399364 3.203681 22 C 1.743716 5.002613 4.685891 2.898293 3.849619 23 C 1.714044 5.962323 7.068993 4.494017 5.398959 24 C 2.543246 6.133082 6.680258 4.928469 5.885595 25 C 3.989070 7.156213 7.741933 6.384719 7.345233 26 C 4.700833 8.031619 9.076163 7.346855 8.293374 27 C 6.077131 9.116785 10.127149 8.681966 9.635373 28 C 6.764172 9.414484 10.020919 9.154181 10.116619 29 C 6.302385 8.691433 8.839043 8.413428 9.367166 30 C 4.985970 7.546090 7.619034 7.027860 7.980510 31 C 8.197722 10.676190 11.285289 10.585147 11.547811 32 H 7.361269 6.708634 5.274356 4.631807 3.697930 33 H 7.418475 7.315561 2.690408 4.966928 4.657341 34 H 2.936942 2.588790 4.475383 2.435127 2.754954 35 H 6.192234 2.679550 4.498739 6.012960 6.305336 36 H 3.745135 5.611271 3.076710 3.328978 4.064984 37 H 2.444185 6.549357 8.099243 5.260900 6.108114 38 H 4.422171 8.040560 9.404553 7.197952 8.111749 39 H 6.774825 9.878501 11.140495 9.474514 10.415043 40 H 7.130191 9.172823 8.990263 9.035246 9.972230 41 H 4.923331 7.130787 6.698396 6.582887 7.508813 42 H 5.270630 6.515676 2.260387 3.356441 3.554374 43 H 4.715348 6.956729 3.797935 2.586292 2.717065 6 7 8 9 10 6 N 0.000000 7 N 2.250913 0.000000 8 N 2.184925 1.350374 0.000000 9 N 8.182161 6.613892 6.142354 0.000000 10 N 15.679929 14.229054 13.668271 7.617136 0.000000 11 C 1.355248 1.320844 2.088360 7.811431 15.412495 12 C 1.322253 2.198660 1.340957 7.190768 14.595307 13 C 3.609412 2.432182 1.454940 4.901199 12.349088 14 C 4.488309 2.864788 2.437931 3.775574 11.377345 15 C 4.915864 3.692403 3.264294 3.600652 10.978887 16 C 5.555914 4.181556 4.192954 4.008710 11.112861 17 C 6.123470 5.110199 5.112402 4.808547 11.352197 18 C 6.363539 5.765335 5.467751 5.080324 11.220819 19 C 5.578396 5.239452 4.671387 5.042156 11.450406 20 C 4.687345 4.162712 3.462812 4.531892 11.493547 21 C 5.775324 4.322369 3.753808 2.410048 9.955210 22 C 7.085210 5.388972 5.041837 1.300434 8.874864 23 C 9.194719 7.251589 7.177781 2.308194 7.766550 24 C 9.301664 7.561691 7.250165 1.377881 6.863492 25 C 10.628380 8.974031 8.577614 2.459858 5.388386 26 C 11.808493 10.036429 9.745999 3.743064 4.831431 27 C 13.042386 11.338019 10.981068 4.881137 3.508986 28 C 13.212700 11.681931 11.180584 5.072614 2.595989 29 C 12.179982 10.794303 10.188506 4.225105 3.509228 30 C 10.852242 9.419825 8.847030 2.838772 4.832691 31 C 14.573823 13.090459 12.553148 6.477027 1.158031 32 H 2.151778 2.100875 3.128993 8.564683 16.168220 33 H 2.153109 3.226273 2.128817 7.333868 14.510914 34 H 5.897619 4.201057 4.476240 4.095984 11.191024 35 H 7.401966 6.849177 6.548254 5.493242 10.939284 36 H 6.015844 4.868374 4.027376 2.570542 9.722401 37 H 10.054507 8.028895 8.069441 3.351730 7.732205 38 H 11.851345 9.951149 9.796635 4.099368 5.634642 39 H 13.955133 12.179175 11.887563 5.847058 3.488645 40 H 12.498400 11.270104 10.563793 4.858546 3.489143 41 H 10.072619 8.790585 8.116271 2.463711 5.650726 42 H 3.932013 3.305303 2.070183 4.945602 12.132432 43 H 4.146399 2.796491 2.086415 5.127088 12.455552 11 12 13 14 15 11 C 0.000000 12 C 2.093101 0.000000 13 C 3.481690 2.537108 0.000000 14 C 4.058710 3.622932 1.516477 0.000000 15 C 4.630208 4.123110 2.682687 1.560905 0.000000 16 C 5.026569 5.057901 3.890911 2.586410 1.481495 17 C 5.718967 5.739008 4.980638 3.820048 2.454156 18 C 6.263563 5.854286 5.294642 4.365485 2.817846 19 C 5.706920 4.907884 4.480994 3.867410 2.423211 20 C 4.783695 3.852588 3.153207 2.665924 1.471808 21 C 5.472003 4.789796 2.596744 1.469761 1.577321 22 C 6.610835 6.175783 3.881124 2.616022 2.671944 23 C 8.507301 8.406367 6.082051 4.783951 4.870031 24 C 8.797590 8.378362 6.036598 4.829410 4.723404 25 C 10.196624 9.648272 7.316017 6.184741 5.964344 26 C 11.283054 10.873860 8.500791 7.331613 7.180084 27 C 12.574917 12.065382 9.705177 8.582863 8.358702 28 C 12.881671 12.164815 9.877180 8.846224 8.505908 29 C 11.952976 11.092605 8.887674 7.932422 7.518573 30 C 10.587817 9.787943 7.558038 6.561081 6.185733 31 C 14.280653 13.503508 11.239511 10.244250 9.867935 32 H 1.080350 3.137422 4.463958 4.874046 5.392646 33 H 3.152730 1.080375 2.872453 4.071805 4.445225 34 H 5.139159 5.500091 4.171139 2.766640 2.224207 35 H 7.325982 6.901783 6.326263 5.358735 3.800691 36 H 5.939860 4.879355 2.758602 2.181488 2.210492 37 H 9.280147 9.329220 7.023190 5.722647 5.843476 38 H 11.212686 10.991775 8.603929 7.386321 7.348856 39 H 13.428824 13.007670 10.623770 9.478245 9.296121 40 H 12.381732 11.370676 9.270566 8.414750 7.923420 41 H 9.910445 8.973022 6.840390 5.934886 5.484198 42 H 4.145078 2.665477 1.087027 2.177614 2.912091 43 H 3.901816 3.166327 1.093318 2.117247 3.552924 16 17 18 19 20 16 C 0.000000 17 C 1.346625 0.000000 18 C 2.416212 1.452972 0.000000 19 C 2.758878 2.369194 1.346083 0.000000 20 C 2.442422 2.733695 2.358417 1.332743 0.000000 21 C 2.635671 3.734920 4.063624 3.638012 2.650360 22 C 3.088618 4.138977 4.660803 4.591287 3.875198 23 C 4.716368 5.576838 6.322115 6.624745 6.135349 24 C 4.821025 5.568036 6.006116 6.185989 5.770296 25 C 6.076555 6.648467 6.898582 7.102716 6.836260 26 C 7.140450 7.694043 8.058046 8.378050 8.136556 27 C 8.348727 8.799307 9.030098 9.349757 9.199870 28 C 8.633590 8.990687 8.995873 9.219367 9.149812 29 C 7.788427 8.125198 7.983579 8.086741 8.024820 30 C 6.478304 6.915395 6.869735 6.946822 6.785702 31 C 9.999584 10.284814 10.206685 10.434351 10.433313 32 H 5.545101 6.156614 6.827117 6.427499 5.617393 33 H 5.554122 6.156219 6.029312 4.912686 3.902623 34 H 1.082994 2.110153 3.400621 3.841624 3.432879 35 H 3.304183 2.190298 1.088580 2.162419 3.331280 36 H 3.477758 4.390871 4.382205 3.706173 2.727232 37 H 5.538686 6.342509 7.177340 7.586117 7.140633 38 H 7.185022 7.808198 8.355981 8.745263 8.444773 39 H 9.206649 9.654871 9.957755 10.338835 10.192796 40 H 8.290489 8.543141 8.221459 8.237748 8.247862 41 H 5.938824 6.356747 6.161868 6.096940 5.930004 42 H 4.316031 5.255486 5.274568 4.259656 2.958304 43 H 4.670258 5.864402 6.283158 5.523982 4.196982 21 22 23 24 25 21 C 0.000000 22 C 1.477816 0.000000 23 C 3.889563 2.424082 0.000000 24 C 3.613826 2.216933 1.368227 0.000000 25 C 4.865831 3.587786 2.539884 1.475234 0.000000 26 C 6.100841 4.723368 3.020336 2.507314 1.401425 27 C 7.285609 5.975217 4.404374 3.778538 2.422132 28 C 7.450656 6.306135 5.207700 4.267522 2.792398 29 C 6.488238 5.517876 4.955757 3.765188 2.422321 30 C 5.126336 4.131492 3.774795 2.485973 1.400779 31 C 8.831456 7.726749 6.621508 5.705468 4.230356 32 H 6.297433 7.325469 9.052097 9.463285 10.891840 33 H 5.004891 6.456801 8.791462 8.601450 9.775598 34 H 2.958416 3.054286 4.257585 4.664591 6.008192 35 H 4.882137 5.286894 6.703106 6.300265 7.007484 36 H 1.085497 2.132679 4.487587 3.914722 4.949007 37 H 4.931536 3.482901 1.080124 2.213096 2.945983 38 H 6.298175 4.843572 2.718610 2.735282 2.162827 39 H 8.231014 6.870097 5.065397 4.654239 3.406304 40 H 6.949336 6.155257 5.899376 4.635139 3.406677 41 H 4.468863 3.733037 4.043142 2.677207 2.147332 42 H 2.751410 4.143544 6.476946 6.201633 7.348370 43 H 3.087603 4.117285 6.093002 6.141522 7.420720 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407554 1.400240 0.000000 29 C 2.790604 2.428155 1.399019 0.000000 30 C 2.416041 2.790861 2.407703 1.386856 0.000000 31 C 3.721591 2.455539 1.437958 2.455463 3.722568 32 H 11.915310 13.234661 13.615087 12.741013 11.366001 33 H 11.059260 12.181283 12.161372 11.015607 9.766375 34 H 6.926025 8.205724 8.662915 7.960747 6.633842 35 H 8.110359 8.966314 8.855690 7.866939 6.880519 36 H 6.272838 7.336968 7.316358 6.226977 4.935305 37 H 2.908961 4.244529 5.283917 5.315276 4.317278 38 H 1.084478 2.132820 3.385564 3.875015 3.404180 39 H 2.148885 1.084065 2.156915 3.408918 3.874904 40 H 3.874809 3.409088 2.155670 1.084227 2.150274 41 H 3.394501 3.874178 3.393458 2.147269 1.083376 42 H 8.615258 9.730104 9.748664 8.657794 7.388478 43 H 8.523113 9.739018 9.983490 9.070047 7.753056 31 32 33 34 35 31 C 0.000000 32 H 15.027500 0.000000 33 H 13.451649 4.168926 0.000000 34 H 10.059003 5.528406 6.131065 0.000000 35 H 9.980196 7.856594 7.020153 4.186082 0.000000 36 H 8.635536 6.863056 4.858699 3.969418 5.130723 37 H 6.626170 9.746611 9.768478 4.952045 7.500517 38 H 4.586286 11.770642 11.274911 6.809699 8.468506 39 H 2.674216 14.048375 13.162449 8.982981 9.874152 40 H 2.674198 13.215045 11.195965 8.582955 8.042889 41 H 4.599870 10.737622 8.880415 6.245001 6.216027 42 H 11.057285 5.194279 2.568134 4.800055 6.248316 43 H 11.345979 4.809624 3.514653 4.755900 7.299976 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.626076 2.241238 0.000000 39 H 8.338052 4.694551 2.459343 0.000000 40 H 6.546234 6.338321 4.959191 4.302005 0.000000 41 H 4.127192 4.792644 4.296607 4.958234 2.482302 42 H 2.485807 7.482411 8.849439 10.700754 8.920854 43 H 3.242031 6.968740 8.559376 10.612204 9.504714 41 42 43 41 H 0.000000 42 H 6.565793 0.000000 43 H 7.118325 1.780111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277605 0.0637782 0.0619034 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3907144173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.001856 0.001273 -0.000850 Rot= 1.000000 -0.000026 0.000007 0.000069 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 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2902 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1845 685. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374053 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 0.000001243 -0.000005450 -0.000005584 2 9 0.000001786 0.000003605 0.000000372 3 9 -0.000002683 0.000001086 0.000000225 4 8 0.000001423 -0.000002249 -0.000001908 5 1 -0.000001620 0.000003388 0.000001734 6 7 0.000001735 0.000011322 0.000008089 7 7 -0.000001251 -0.000006807 -0.000001807 8 7 -0.000005344 0.000009828 -0.000010172 9 7 -0.000014733 -0.000000722 0.000004760 10 7 -0.000001006 -0.000001770 0.000003415 11 6 0.000001359 -0.000004276 0.000008058 12 6 0.000006323 0.000004295 0.000000971 13 6 0.000007175 -0.000000451 -0.000000669 14 6 -0.000002812 -0.000007481 -0.000009701 15 6 0.000004184 0.000004484 0.000009000 16 6 -0.000006390 0.000002262 -0.000000458 17 6 -0.000000222 -0.000017987 -0.000001652 18 6 0.000001828 0.000010869 -0.000006079 19 6 0.000000850 0.000006341 -0.000004186 20 6 0.000003296 0.000001725 0.000006607 21 6 0.000005639 0.000001200 -0.000004274 22 6 -0.000000630 -0.000004767 0.000005962 23 6 0.000000519 0.000012095 -0.000006828 24 6 0.000007526 -0.000002757 0.000006233 25 6 -0.000000164 -0.000003811 -0.000005431 26 6 0.000010380 0.000000508 -0.000004384 27 6 -0.000001072 -0.000004832 0.000000216 28 6 0.000001327 0.000001680 0.000000368 29 6 0.000001115 -0.000002493 -0.000000162 30 6 -0.000011229 -0.000002973 -0.000001133 31 6 0.000000147 -0.000006017 -0.000002127 32 1 -0.000003153 0.000002917 -0.000001851 33 1 -0.000000662 -0.000000585 -0.000001370 34 1 -0.000000010 0.000001393 -0.000001906 35 1 -0.000002645 0.000002485 0.000007903 36 1 0.000001247 0.000001920 0.000000799 37 1 0.000000339 0.000002426 -0.000000820 38 1 -0.000002439 -0.000003191 -0.000000164 39 1 -0.000003447 -0.000001556 -0.000000705 40 1 0.000001170 -0.000003643 0.000003050 41 1 0.000000989 -0.000003817 0.000004223 42 1 -0.000001623 0.000001700 0.000000481 43 1 0.000001535 0.000000109 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017987 RMS 0.000004802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012393 RMS 0.000002877 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 8.21D-09 DEPred=-1.14D-09 R=-7.21D+00 Trust test=-7.21D+00 RLast= 3.96D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00022 0.00160 0.00247 0.00264 0.00572 Eigenvalues --- 0.00944 0.01140 0.01464 0.01582 0.01723 Eigenvalues --- 0.01779 0.01832 0.01870 0.01985 0.02047 Eigenvalues --- 0.02061 0.02077 0.02103 0.02147 0.02169 Eigenvalues --- 0.02177 0.02204 0.02245 0.02294 0.02360 Eigenvalues --- 0.02481 0.02620 0.02804 0.02905 0.03284 Eigenvalues --- 0.03312 0.03574 0.03830 0.04963 0.05172 Eigenvalues --- 0.05499 0.05866 0.06215 0.06562 0.06825 Eigenvalues --- 0.07270 0.07929 0.08973 0.10001 0.12295 Eigenvalues --- 0.12650 0.13592 0.13737 0.14459 0.14894 Eigenvalues --- 0.15245 0.15535 0.15634 0.15926 0.16001 Eigenvalues --- 0.16067 0.17294 0.17935 0.18662 0.20057 Eigenvalues --- 0.21445 0.21655 0.22012 0.22326 0.22543 Eigenvalues --- 0.23267 0.24208 0.24313 0.24838 0.25080 Eigenvalues --- 0.25326 0.25646 0.26950 0.27794 0.29152 Eigenvalues --- 0.29374 0.30352 0.31113 0.31421 0.31736 Eigenvalues --- 0.32472 0.33371 0.33777 0.34176 0.34764 Eigenvalues --- 0.35061 0.35149 0.35222 0.35415 0.35452 Eigenvalues --- 0.35486 0.35612 0.35788 0.35938 0.36096 Eigenvalues --- 0.36297 0.36463 0.36974 0.40694 0.41696 Eigenvalues --- 0.42132 0.42619 0.44116 0.45537 0.45995 Eigenvalues --- 0.46683 0.47721 0.48043 0.48981 0.49232 Eigenvalues --- 0.49836 0.50636 0.51879 0.52638 0.53111 Eigenvalues --- 0.54212 0.55888 0.56179 0.61371 0.62519 Eigenvalues --- 0.63975 0.67777 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.10632416D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18490 0.81510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087458 RMS(Int)= 0.00000032 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 3.29515 -0.00000 0.00001 0.00001 0.00001 3.29516 R2 3.23907 -0.00000 -0.00001 -0.00000 -0.00001 3.23906 R3 2.53569 -0.00000 -0.00001 0.00000 -0.00001 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00001 0.00000 -0.00000 1.84804 R6 2.60632 0.00000 -0.00000 0.00000 -0.00000 2.60632 R7 2.56105 0.00001 0.00001 0.00000 0.00002 2.56106 R8 2.49870 -0.00001 -0.00001 -0.00000 -0.00001 2.49868 R9 2.55184 0.00000 0.00001 0.00001 0.00002 2.55185 R10 2.49603 -0.00001 -0.00001 -0.00000 -0.00001 2.49602 R11 2.53404 -0.00000 -0.00001 -0.00000 -0.00001 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 0.00001 0.00000 -0.00000 -0.00000 2.45746 R14 2.60382 -0.00001 -0.00001 0.00000 -0.00001 2.60381 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 2.04161 -0.00000 -0.00001 -0.00000 -0.00001 2.04161 R18 2.86573 0.00000 0.00001 -0.00001 0.00001 2.86573 R19 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05418 R20 2.06607 0.00000 0.00000 0.00000 0.00001 2.06608 R21 2.94968 0.00000 0.00002 0.00001 0.00003 2.94971 R22 2.77745 0.00000 0.00002 -0.00000 0.00002 2.77746 R23 2.79962 0.00001 0.00003 -0.00001 0.00002 2.79964 R24 2.78131 0.00000 0.00002 0.00001 0.00003 2.78134 R25 2.98071 -0.00000 -0.00004 -0.00000 -0.00005 2.98066 R26 2.54475 -0.00000 -0.00001 -0.00000 -0.00001 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74572 0.00001 0.00005 0.00000 0.00005 2.74577 R29 2.54373 0.00000 -0.00001 -0.00000 -0.00001 2.54371 R30 2.05712 0.00000 0.00001 0.00001 0.00002 2.05713 R31 2.51852 0.00000 -0.00000 -0.00000 -0.00001 2.51851 R32 2.79267 0.00000 0.00002 0.00001 0.00003 2.79270 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58557 -0.00001 -0.00001 -0.00001 -0.00002 2.58556 R35 2.04114 -0.00000 -0.00001 -0.00000 -0.00001 2.04113 R36 2.78779 -0.00000 -0.00001 -0.00001 -0.00001 2.78777 R37 2.64831 -0.00000 -0.00000 -0.00001 -0.00001 2.64830 R38 2.64709 -0.00000 -0.00000 -0.00001 -0.00001 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00001 -0.00000 -0.00001 2.64375 R44 2.71735 -0.00000 -0.00000 0.00001 0.00000 2.71735 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 -0.00001 -0.00000 -0.00001 2.04727 A1 1.55368 -0.00001 -0.00002 -0.00000 -0.00002 1.55365 A2 1.87031 -0.00000 -0.00001 0.00001 -0.00000 1.87031 A3 1.79477 0.00000 0.00000 0.00000 0.00001 1.79478 A4 1.79500 -0.00001 -0.00001 0.00000 -0.00001 1.79499 A5 1.91217 0.00001 0.00001 -0.00000 0.00001 1.91218 A6 2.09747 -0.00001 -0.00001 0.00001 -0.00001 2.09746 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 0.00000 0.00001 0.00001 1.94956 A9 1.99859 0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00001 0.00000 2.12499 A12 1.92422 -0.00000 -0.00001 0.00000 -0.00001 1.92422 A13 2.21696 0.00000 -0.00001 -0.00000 -0.00001 2.21695 A14 2.14199 0.00000 0.00001 -0.00000 0.00001 2.14201 A15 1.92413 -0.00001 -0.00003 -0.00001 -0.00004 1.92409 A16 1.88819 0.00000 0.00000 -0.00001 -0.00001 1.88818 A17 1.90412 0.00000 0.00002 0.00000 0.00002 1.90415 A18 1.96317 0.00000 -0.00002 -0.00000 -0.00002 1.96314 A19 1.87324 0.00000 0.00002 0.00002 0.00004 1.87328 A20 1.91042 -0.00000 0.00001 0.00000 0.00002 1.91043 A21 1.97948 -0.00000 0.00001 -0.00001 -0.00000 1.97947 A22 2.00577 -0.00000 0.00003 -0.00000 0.00002 2.00579 A23 2.00201 0.00000 0.00000 0.00002 0.00002 2.00203 A24 2.11738 0.00000 -0.00002 0.00001 -0.00001 2.11737 A25 2.10852 0.00000 -0.00000 -0.00001 -0.00001 2.10852 A26 2.03201 -0.00000 -0.00004 -0.00003 -0.00007 2.03194 A27 2.14729 0.00000 0.00002 -0.00001 0.00000 2.14729 A28 1.94754 -0.00000 -0.00001 0.00001 -0.00001 1.94753 A29 2.07650 -0.00000 0.00001 -0.00000 0.00001 2.07651 A30 2.10656 0.00000 0.00003 0.00003 0.00006 2.10662 A31 2.10009 0.00000 0.00002 0.00001 0.00002 2.10011 A32 2.08540 -0.00000 -0.00001 0.00000 -0.00000 2.08540 A33 2.09760 -0.00000 -0.00001 -0.00001 -0.00002 2.09758 A34 2.10966 0.00000 0.00002 0.00000 0.00002 2.10968 A35 2.07427 -0.00000 -0.00000 0.00000 -0.00000 2.07427 A36 2.08174 -0.00000 -0.00002 -0.00001 -0.00003 2.08171 A37 2.01756 0.00000 -0.00003 0.00001 -0.00002 2.01754 A38 2.06529 -0.00000 -0.00001 -0.00000 -0.00001 2.06528 A39 2.18090 0.00000 0.00000 -0.00000 0.00000 2.18090 A40 2.15336 -0.00000 0.00003 -0.00001 0.00002 2.15339 A41 2.06065 0.00000 0.00001 -0.00000 0.00000 2.06065 A42 2.12901 -0.00000 0.00000 -0.00001 -0.00001 2.12900 A43 2.08500 0.00000 -0.00001 0.00001 -0.00000 2.08499 A44 2.18385 -0.00000 0.00000 -0.00001 -0.00001 2.18384 A45 2.03213 0.00000 0.00001 -0.00000 0.00001 2.03214 A46 2.12853 -0.00000 -0.00008 -0.00000 -0.00009 2.12844 A47 1.93508 0.00000 0.00001 0.00001 0.00002 1.93510 A48 1.94947 0.00000 0.00003 0.00000 0.00003 1.94950 A49 1.99285 0.00000 0.00001 -0.00001 0.00000 1.99286 A50 2.19242 -0.00001 -0.00003 -0.00001 -0.00004 2.19238 A51 2.09784 0.00001 0.00003 0.00001 0.00004 2.09788 A52 1.93212 0.00001 0.00003 0.00001 0.00004 1.93216 A53 2.10003 -0.00000 -0.00002 0.00000 -0.00002 2.10001 A54 2.25103 -0.00001 -0.00001 -0.00001 -0.00002 2.25102 A55 1.99652 -0.00000 -0.00002 -0.00001 -0.00003 1.99650 A56 2.07837 0.00001 0.00001 0.00001 0.00002 2.07840 A57 2.20827 -0.00000 0.00001 -0.00000 0.00001 2.20828 A58 2.11657 -0.00000 0.00001 0.00000 0.00002 2.11659 A59 2.08745 0.00000 0.00001 0.00000 0.00001 2.08746 A60 2.07917 -0.00000 -0.00002 -0.00001 -0.00003 2.07914 A61 2.10660 0.00000 0.00001 0.00000 0.00002 2.10662 A62 2.10122 0.00000 0.00003 0.00001 0.00004 2.10125 A63 2.07535 -0.00000 -0.00004 -0.00002 -0.00005 2.07530 A64 2.08711 -0.00000 0.00000 0.00000 0.00001 2.08711 A65 2.10226 0.00000 0.00001 0.00000 0.00001 2.10227 A66 2.09381 -0.00000 -0.00001 -0.00000 -0.00001 2.09380 A67 2.10002 -0.00000 -0.00001 -0.00001 -0.00002 2.10000 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09227 0.00000 0.00001 0.00001 0.00001 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09335 -0.00000 -0.00001 -0.00000 -0.00001 2.09334 A72 2.10251 0.00000 0.00001 0.00000 0.00001 2.10253 A73 2.10615 0.00000 0.00002 0.00001 0.00003 2.10618 A74 2.07833 -0.00000 -0.00001 -0.00000 -0.00001 2.07832 A75 2.09871 -0.00000 -0.00001 -0.00001 -0.00002 2.09869 A76 3.14166 0.00000 0.00001 0.00002 0.00003 3.14169 A77 3.14162 0.00000 0.00001 -0.00000 0.00001 3.14163 D1 0.00862 -0.00000 -0.00002 -0.00000 -0.00002 0.00860 D2 3.13756 0.00000 0.00009 -0.00002 0.00007 3.13763 D3 -0.00904 -0.00000 -0.00001 0.00001 -0.00000 -0.00904 D4 3.13153 0.00000 0.00016 0.00000 0.00016 3.13169 D5 -0.89794 -0.00000 -0.00009 -0.00004 -0.00013 -0.89807 D6 1.64448 0.00000 -0.00008 -0.00004 -0.00012 1.64436 D7 2.86405 -0.00000 -0.00010 -0.00004 -0.00014 2.86391 D8 -0.00675 0.00000 0.00001 0.00001 0.00002 -0.00673 D9 3.13462 -0.00000 -0.00005 -0.00001 -0.00006 3.13456 D10 0.00555 -0.00000 -0.00003 -0.00003 -0.00005 0.00549 D11 -3.13133 -0.00000 -0.00002 0.00004 0.00002 -3.13131 D12 -0.00127 -0.00000 -0.00002 -0.00003 -0.00005 -0.00132 D13 3.13372 -0.00000 0.00001 0.00002 0.00002 3.13374 D14 0.00507 0.00000 0.00001 0.00001 0.00002 0.00508 D15 -3.13631 0.00000 0.00007 0.00003 0.00010 -3.13621 D16 -0.00287 0.00000 0.00003 0.00004 0.00007 -0.00281 D17 3.13424 0.00000 0.00003 -0.00003 -0.00000 3.13424 D18 -3.13698 0.00000 -0.00000 -0.00001 -0.00001 -3.13700 D19 0.00013 -0.00000 -0.00001 -0.00007 -0.00008 0.00005 D20 -0.82768 -0.00000 0.00001 0.00007 0.00008 -0.82760 D21 -2.98101 0.00000 0.00006 0.00009 0.00014 -2.98087 D22 1.22524 -0.00000 0.00003 0.00008 0.00012 1.22535 D23 2.30575 -0.00000 0.00005 0.00012 0.00017 2.30592 D24 0.15243 0.00000 0.00009 0.00014 0.00023 0.15266 D25 -1.92451 -0.00000 0.00007 0.00014 0.00020 -1.92431 D26 -0.00562 0.00000 0.00004 -0.00000 0.00004 -0.00558 D27 -3.13531 0.00000 -0.00006 0.00001 -0.00005 -3.13535 D28 -0.00165 -0.00000 -0.00005 0.00001 -0.00004 -0.00169 D29 -3.13775 -0.00000 -0.00008 -0.00001 -0.00010 -3.13785 D30 1.20777 0.00000 0.00003 0.00001 0.00004 1.20781 D31 -1.29199 -0.00000 0.00000 0.00002 0.00002 -1.29197 D32 -2.59612 0.00000 0.00004 0.00002 0.00006 -2.59605 D33 -2.96638 -0.00000 -0.00001 -0.00001 -0.00001 -2.96639 D34 0.81704 -0.00000 -0.00003 -0.00000 -0.00004 0.81701 D35 -0.48708 -0.00000 0.00001 -0.00000 0.00001 -0.48707 D36 -0.86413 0.00000 0.00001 0.00000 0.00001 -0.86411 D37 2.91930 -0.00000 -0.00002 0.00001 -0.00001 2.91929 D38 1.61517 0.00000 0.00002 0.00001 0.00004 1.61521 D39 -0.03986 -0.00000 -0.00005 0.00001 -0.00005 -0.03991 D40 -2.56016 -0.00000 0.00002 0.00007 0.00009 -2.56007 D41 2.45100 -0.00000 -0.00003 -0.00000 -0.00003 2.45097 D42 -0.06930 0.00000 0.00004 0.00006 0.00010 -0.06919 D43 0.07418 -0.00000 -0.00012 0.00002 -0.00010 0.07407 D44 2.66950 0.00000 -0.00004 -0.00001 -0.00004 2.66946 D45 -2.39721 -0.00000 -0.00014 0.00002 -0.00012 -2.39733 D46 0.19811 -0.00000 -0.00005 -0.00000 -0.00006 0.19806 D47 -2.87016 0.00000 0.00005 0.00010 0.00015 -2.87001 D48 0.28657 -0.00000 0.00001 0.00007 0.00008 0.28665 D49 -0.28107 0.00000 0.00000 0.00004 0.00004 -0.28104 D50 2.87566 0.00000 -0.00005 0.00001 -0.00003 2.87562 D51 2.29934 0.00000 0.00005 0.00011 0.00016 2.29950 D52 -0.82712 0.00000 0.00000 0.00009 0.00009 -0.82702 D53 0.06221 -0.00000 -0.00004 -0.00010 -0.00014 0.06207 D54 3.06665 -0.00000 -0.00008 -0.00011 -0.00020 3.06645 D55 -2.48429 0.00000 0.00004 -0.00003 0.00001 -2.48428 D56 0.52015 -0.00000 -0.00000 -0.00004 -0.00005 0.52010 D57 1.22945 0.00000 -0.00000 -0.00009 -0.00009 1.22935 D58 -2.04929 -0.00000 -0.00005 -0.00011 -0.00015 -2.04945 D59 -0.20640 -0.00000 -0.00008 -0.00003 -0.00011 -0.20651 D60 -2.55845 -0.00000 -0.00004 -0.00004 -0.00009 -2.55853 D61 2.32197 -0.00000 -0.00004 0.00005 0.00001 2.32198 D62 -0.03007 -0.00000 -0.00000 0.00003 0.00002 -0.03005 D63 3.13398 0.00000 -0.00002 0.00000 -0.00002 3.13396 D64 -0.20997 0.00000 -0.00003 -0.00002 -0.00005 -0.21002 D65 -0.02286 0.00000 0.00003 0.00002 0.00005 -0.02281 D66 2.91638 0.00000 0.00002 -0.00000 0.00002 2.91640 D67 -2.83380 -0.00000 0.00005 -0.00000 0.00005 -2.83376 D68 0.50782 0.00000 0.00018 -0.00003 0.00016 0.50797 D69 0.50602 0.00000 0.00006 0.00002 0.00008 0.50610 D70 -2.43555 0.00000 0.00019 -0.00000 0.00019 -2.43536 D71 -0.27028 -0.00000 -0.00006 -0.00004 -0.00010 -0.27037 D72 2.65627 -0.00000 -0.00021 -0.00001 -0.00022 2.65606 D73 2.74674 -0.00000 -0.00001 0.00003 0.00002 2.74676 D74 -0.25214 0.00000 0.00003 0.00005 0.00008 -0.25206 D75 -0.11295 0.00000 0.00029 -0.00000 0.00028 -0.11267 D76 3.01528 0.00000 0.00040 -0.00002 0.00038 3.01566 D77 1.20664 -0.00000 0.00026 -0.00000 0.00025 1.20689 D78 -1.94831 0.00000 0.00037 -0.00002 0.00035 -1.94796 D79 -2.73019 -0.00000 0.00021 0.00002 0.00023 -2.72996 D80 0.39805 0.00000 0.00032 0.00000 0.00032 0.39837 D81 0.00810 0.00000 0.00004 -0.00002 0.00002 0.00812 D82 -3.13946 0.00000 0.00007 0.00001 0.00009 -3.13938 D83 -3.13236 0.00000 -0.00015 -0.00001 -0.00016 -3.13252 D84 0.00326 -0.00000 -0.00012 0.00002 -0.00010 0.00316 D85 -3.05891 -0.00000 -0.00149 0.00004 -0.00145 -3.06036 D86 0.08404 -0.00000 -0.00152 0.00003 -0.00149 0.08255 D87 0.08891 0.00000 -0.00152 0.00001 -0.00151 0.08739 D88 -3.05133 0.00000 -0.00155 -0.00000 -0.00155 -3.05289 D89 -3.13538 0.00000 -0.00008 -0.00002 -0.00009 -3.13547 D90 0.01200 -0.00000 -0.00024 -0.00003 -0.00027 0.01173 D91 0.00487 0.00000 -0.00005 -0.00001 -0.00006 0.00481 D92 -3.13093 -0.00000 -0.00022 -0.00002 -0.00023 -3.13117 D93 3.13640 0.00000 0.00014 0.00003 0.00017 3.13657 D94 -0.00395 -0.00000 0.00002 0.00001 0.00002 -0.00392 D95 -0.00387 0.00000 0.00012 0.00002 0.00014 -0.00374 D96 3.13897 -0.00000 -0.00001 -0.00000 -0.00001 3.13896 D97 -0.00241 -0.00000 -0.00004 -0.00001 -0.00005 -0.00246 D98 -3.14125 -0.00000 -0.00010 -0.00002 -0.00012 -3.14137 D99 3.13348 -0.00000 0.00013 0.00000 0.00013 3.13361 D100 -0.00536 -0.00000 0.00006 -0.00001 0.00006 -0.00530 D101 -0.00109 0.00000 0.00006 0.00001 0.00007 -0.00102 D102 -3.14111 0.00000 0.00005 0.00001 0.00006 -3.14105 D103 3.13776 0.00000 0.00012 0.00002 0.00014 3.13790 D104 -0.00226 0.00000 0.00011 0.00002 0.00013 -0.00213 D105 0.00208 0.00000 0.00000 0.00000 0.00001 0.00208 D106 -3.14070 0.00000 0.00003 0.00000 0.00003 -3.14067 D107 -3.14110 0.00000 0.00002 0.00000 0.00002 -3.14108 D108 -0.00069 0.00000 0.00004 0.00000 0.00005 -0.00064 D109 0.00044 -0.00000 -0.00009 -0.00002 -0.00011 0.00033 D110 3.14077 0.00000 0.00003 0.00000 0.00004 3.14081 D111 -3.13996 -0.00000 -0.00012 -0.00002 -0.00014 -3.14010 D112 0.00037 0.00000 0.00001 0.00000 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005143 0.000006 NO RMS Displacement 0.000875 0.000004 NO Predicted change in Energy=-8.508214D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647368 5.300873 7.297066 2 9 0 -1.111847 7.920097 3.842778 3 9 0 3.888264 9.620372 3.883491 4 8 0 3.115621 5.624570 4.903906 5 1 0 3.257592 5.387630 3.965784 6 7 0 5.256149 7.457512 0.950190 7 7 0 4.349551 6.053515 2.457998 8 7 0 4.951275 7.088875 3.082090 9 7 0 2.054230 7.542791 8.479332 10 7 0 -0.391346 9.413657 15.446407 11 6 0 4.555624 6.320529 1.180951 12 6 0 5.483334 7.915128 2.169743 13 6 0 4.939632 7.174013 4.534491 14 6 0 3.539959 6.927151 5.063348 15 6 0 2.419428 8.005301 4.927412 16 6 0 1.063662 7.508796 4.595380 17 6 0 0.117042 8.359274 4.154953 18 6 0 0.345196 9.790663 4.256327 19 6 0 1.632734 10.179581 4.202431 20 6 0 2.658439 9.344327 4.365148 21 6 0 3.075553 7.577973 6.296630 22 6 0 2.296391 6.917888 7.364891 23 6 0 1.009513 5.522492 8.872488 24 6 0 1.323894 6.765051 9.351270 25 6 0 0.953283 7.318424 10.667599 26 6 0 0.295663 6.536192 11.626572 27 6 0 -0.053386 7.070187 12.856608 28 6 0 0.257532 8.404855 13.144137 29 6 0 0.917489 9.196000 12.197676 30 6 0 1.260867 8.651274 10.969370 31 6 0 -0.101932 8.963597 14.419410 32 1 0 4.187565 5.673249 0.398185 33 1 0 6.011029 8.819014 2.437567 34 1 0 0.834789 6.457971 4.722897 35 1 0 -0.486431 10.426492 4.554895 36 1 0 3.702633 8.372146 6.689535 37 1 0 0.445752 4.733659 9.348484 38 1 0 0.056250 5.499174 11.418312 39 1 0 -0.561827 6.461366 13.595544 40 1 0 1.155989 10.228474 12.427160 41 1 0 1.771454 9.254574 10.228409 42 1 0 5.325961 8.149056 4.820269 43 1 0 5.585064 6.392233 4.943866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138647 0.000000 3 F 5.944088 5.281449 0.000000 4 O 2.826263 4.926146 4.195790 0.000000 5 H 3.701053 5.051783 4.280260 0.977942 0.000000 6 N 7.612965 7.009453 3.892727 4.855245 4.168027 7 N 5.593285 5.935369 3.868758 2.772912 1.977168 8 N 5.646130 6.166930 2.860195 2.972008 2.558068 9 N 2.566999 5.627080 5.366729 4.194019 5.144407 10 N 9.353241 11.721521 12.331213 11.738838 12.701510 11 C 6.848687 6.462520 4.317182 4.051958 3.210994 12 C 6.916531 6.804078 2.896383 4.281164 3.816796 13 C 4.688228 6.136408 2.741140 2.421622 2.518700 14 C 3.349056 4.910706 2.960882 1.379203 1.911675 15 C 3.677671 3.695076 2.419857 2.480547 2.911949 16 C 3.537618 2.338465 3.597765 2.802861 3.115937 17 C 4.644199 1.341826 3.985747 4.126865 4.327760 18 C 5.576734 2.406868 3.566699 5.044893 5.287076 19 C 5.777437 3.573142 2.345603 4.841399 5.065468 20 C 5.095873 4.064032 1.349320 3.786274 4.021682 21 C 2.868060 4.865465 3.264220 2.399388 3.203682 22 C 1.743722 5.002578 4.685897 2.898319 3.849614 23 C 1.714038 5.962101 7.068940 4.493968 5.398869 24 C 2.543267 6.132735 6.680229 4.928492 5.885571 25 C 3.989079 7.155763 7.741912 6.384747 7.345211 26 C 4.700823 8.030175 9.076026 7.346935 8.293365 27 C 6.077133 9.115471 10.127037 8.682043 9.635369 28 C 6.764213 9.414110 10.020941 9.154237 10.116629 29 C 6.302437 8.691976 8.839189 8.413440 9.367167 30 C 4.986019 7.546701 7.619189 7.027866 7.980508 31 C 8.197767 10.675858 11.285327 10.585205 11.547824 32 H 7.361102 6.708004 5.274156 4.631733 3.697862 33 H 7.418463 7.315602 2.690540 4.966960 4.657387 34 H 2.936921 2.588786 4.475387 2.435059 2.754782 35 H 6.192298 2.679603 4.498730 6.012906 6.305148 36 H 3.745120 5.611380 3.076754 3.328998 4.064999 37 H 2.444163 6.549221 8.099198 5.260817 6.107994 38 H 4.422177 8.038285 9.404367 7.198122 8.111794 39 H 6.774814 9.876581 11.140314 9.474620 10.415045 40 H 7.130257 9.174055 8.990517 9.035233 9.972231 41 H 4.923405 7.132358 6.698707 6.582860 7.508817 42 H 5.270552 6.515618 2.260375 3.356431 3.554401 43 H 4.715302 6.956679 3.797948 2.586320 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250914 0.000000 8 N 2.184911 1.350382 0.000000 9 N 8.182148 6.613842 6.142405 0.000000 10 N 15.679956 14.229035 13.668378 7.617159 0.000000 11 C 1.355256 1.320838 2.088354 7.811355 15.412437 12 C 1.322246 2.198672 1.340954 7.190849 14.595454 13 C 3.609400 2.432186 1.454941 4.901359 12.349302 14 C 4.488281 2.864704 2.437899 3.775626 11.377424 15 C 4.915827 3.692268 3.264246 3.600475 10.978761 16 C 5.555807 4.181305 4.192841 4.008424 11.112621 17 C 6.123243 5.109825 5.112216 4.808284 11.351965 18 C 6.363301 5.764991 5.467582 5.080108 11.220630 19 C 5.578160 5.239137 4.671225 5.042044 11.450352 20 C 4.687228 4.162514 3.462716 4.531789 11.493489 21 C 5.775286 4.322283 3.753774 2.410089 9.955278 22 C 7.085178 5.388896 5.041828 1.300433 8.874891 23 C 9.194619 7.251449 7.177726 2.308162 7.766595 24 C 9.301628 7.561619 7.250199 1.377877 6.863516 25 C 10.628360 8.973972 8.577679 2.459865 5.388418 26 C 11.808488 10.036420 9.746197 3.743116 4.831452 27 C 13.042391 11.338014 10.981265 4.881183 3.509007 28 C 13.212720 11.681908 11.180690 5.072640 2.595992 29 C 12.179994 10.794238 10.188489 4.225087 3.509228 30 C 10.852249 9.419754 8.846999 2.838740 4.832691 31 C 14.573854 13.090441 12.553259 6.477055 1.158032 32 H 2.151785 2.100874 3.128993 8.564534 16.168057 33 H 2.153095 3.226284 2.128819 7.334026 14.511166 34 H 5.897527 4.200821 4.476130 4.095690 11.190762 35 H 7.401754 6.848841 6.548090 5.492894 10.938917 36 H 6.015817 4.868312 4.027351 2.570688 9.722562 37 H 10.054385 8.028728 8.069355 3.351694 7.732256 38 H 11.851397 9.951228 9.796990 4.099499 5.634631 39 H 13.955147 12.179199 11.887842 5.847124 3.488665 40 H 12.498415 11.270018 10.563693 4.858505 3.489130 41 H 10.072630 8.790486 8.116119 2.463622 5.650710 42 H 3.931999 3.305298 2.070179 4.945758 12.132668 43 H 4.146379 2.796562 2.086435 5.127387 12.455917 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481684 2.537104 0.000000 14 C 4.058642 3.622949 1.516481 0.000000 15 C 4.630093 4.123153 2.682696 1.560922 0.000000 16 C 5.026341 5.057897 3.890878 2.586378 1.481506 17 C 5.718582 5.738938 4.980589 3.820016 2.454174 18 C 6.263184 5.854223 5.294627 4.365490 2.817856 19 C 5.706567 4.907818 4.480991 3.867427 2.423217 20 C 4.783490 3.852589 3.153218 2.665953 1.471822 21 C 5.471923 4.789810 2.596750 1.469770 1.577297 22 C 6.610756 6.175812 3.881171 2.616036 2.671874 23 C 8.507144 8.406341 6.082070 4.783907 4.869889 24 C 8.797488 8.378422 6.036736 4.829440 4.723234 25 C 10.196526 9.648366 7.316204 6.184788 5.964153 26 C 11.282942 10.874052 8.501228 7.331726 7.179652 27 C 12.574813 12.065582 9.705599 8.582976 8.358313 28 C 12.881608 12.164956 9.877400 8.846303 8.505763 29 C 11.952932 11.092656 8.887658 7.932443 7.518665 30 C 10.587773 9.787981 7.557994 6.561094 6.185855 31 C 14.280596 13.503660 11.239733 10.244334 9.867807 32 H 1.080353 3.137429 4.463958 4.873952 5.392464 33 H 3.152731 1.080371 2.872457 4.071862 4.445341 34 H 5.138957 5.500079 4.171084 2.766583 2.224215 35 H 7.325623 6.901738 6.326231 5.358706 3.800651 36 H 5.939800 4.879374 2.758606 2.181504 2.210491 37 H 9.279968 9.329164 7.023163 5.722579 5.843365 38 H 11.212607 10.992093 8.604621 7.386535 7.348269 39 H 13.428710 13.007933 10.624340 9.478395 9.295597 40 H 12.381711 11.370668 9.270378 8.414735 7.923699 41 H 9.910435 8.972974 6.840087 5.934843 5.484626 42 H 4.145066 2.665479 1.087028 2.177600 2.912058 43 H 3.901848 3.166279 1.093321 2.117279 3.552959 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416210 1.452999 0.000000 19 C 2.758867 2.369197 1.346075 0.000000 20 C 2.442436 2.733717 2.358422 1.332740 0.000000 21 C 2.635667 3.734970 4.063704 3.638099 2.650399 22 C 3.088525 4.138944 4.660813 4.591322 3.875196 23 C 4.716141 5.576645 6.321989 6.624675 6.135266 24 C 4.820723 5.567742 6.005883 6.185867 5.770190 25 C 6.076205 6.648099 6.898271 7.102554 6.836134 26 C 7.139569 7.692894 8.056957 8.377346 8.136130 27 C 8.347938 8.798272 9.029103 9.349124 9.199489 28 C 8.633308 8.990397 8.995628 9.219270 9.149733 29 C 7.788641 8.125652 7.984120 8.087209 8.025048 30 C 6.478572 6.915915 6.870343 6.947336 6.785962 31 C 9.999331 10.284563 10.206479 10.434287 10.433254 32 H 5.544768 6.156070 6.826577 6.427012 5.617103 33 H 5.554212 6.156286 6.029400 4.912775 3.902741 34 H 1.082994 2.110136 3.400621 3.841612 3.432890 35 H 3.304145 2.190325 1.088588 2.162420 3.331260 36 H 3.477790 4.390984 4.382360 3.706345 2.727316 37 H 5.538520 6.342389 7.177289 7.586097 7.140580 38 H 7.183722 7.806423 8.354304 8.744167 8.444152 39 H 9.205557 9.653376 9.956299 10.337882 10.192241 40 H 8.291077 8.544163 8.222626 8.238680 8.248340 41 H 5.939674 6.358106 6.163390 6.098139 5.930651 42 H 4.315982 5.255442 5.274555 4.259657 2.958290 43 H 4.670250 5.864376 6.283173 5.524007 4.197012 21 22 23 24 25 21 C 0.000000 22 C 1.477832 0.000000 23 C 3.889545 2.424052 0.000000 24 C 3.613859 2.216937 1.368218 0.000000 25 C 4.865878 3.587791 2.539873 1.475227 0.000000 26 C 6.100933 4.723402 3.020290 2.507316 1.401421 27 C 7.285700 5.975249 4.404353 3.778545 2.422141 28 C 7.450727 6.306163 5.207732 4.267543 2.792426 29 C 6.488266 5.517878 4.955805 3.765196 2.422336 30 C 5.126359 4.131489 3.774834 2.485972 1.400773 31 C 8.831530 7.726779 6.621545 5.705491 4.230386 32 H 6.297316 7.325344 9.051880 9.463106 10.891650 33 H 5.004955 6.456883 8.791497 8.601587 9.775786 34 H 2.958388 3.054167 4.257317 4.664264 6.007820 35 H 4.882154 5.286821 6.702885 6.299892 7.006997 36 H 1.085502 2.132718 4.487616 3.914842 4.949166 37 H 4.931510 3.482867 1.080120 2.213074 2.945956 38 H 6.298350 4.843676 2.718543 2.735329 2.162847 39 H 8.231130 6.870142 5.065358 4.654248 3.406313 40 H 6.949337 6.155247 5.899442 4.635147 3.406690 41 H 4.468843 3.733014 4.043205 2.677201 2.147317 42 H 2.751384 4.143570 6.476962 6.201772 7.348573 43 H 3.087652 4.117408 6.093126 6.141806 7.421074 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407563 1.400244 0.000000 29 C 2.790592 2.428142 1.399015 0.000000 30 C 2.416010 2.790836 2.407699 1.386856 0.000000 31 C 3.721602 2.455547 1.437960 2.455470 3.722572 32 H 11.915043 13.234402 13.614923 12.740924 11.365920 33 H 11.059589 12.181623 12.161616 11.015716 9.766465 34 H 6.925136 8.204932 8.662613 7.960902 6.634044 35 H 8.108928 8.964973 8.855257 7.867477 6.881129 36 H 6.273157 7.337272 7.316534 6.226987 4.935293 37 H 2.908838 4.244459 5.283946 5.315347 4.317336 38 H 1.084480 2.132791 3.385552 3.875004 3.404172 39 H 2.148892 1.084067 2.156912 3.408905 3.874881 40 H 3.874796 3.409075 2.155659 1.084227 2.150281 41 H 3.394469 3.874147 3.393442 2.147254 1.083371 42 H 8.615741 9.730574 9.748906 8.657762 7.388413 43 H 8.523911 9.739776 9.983871 9.070012 7.752976 31 32 33 34 35 31 C 0.000000 32 H 15.027339 0.000000 33 H 13.451906 4.168926 0.000000 34 H 10.058726 5.528112 6.131127 0.000000 35 H 9.979807 7.856068 7.020260 4.186049 0.000000 36 H 8.635710 6.862965 4.858768 3.969415 5.130817 37 H 6.626207 9.746376 9.768481 4.951834 7.500387 38 H 4.586266 11.770355 11.275394 6.808377 8.466371 39 H 2.674214 14.048065 13.162880 8.981894 9.872246 40 H 2.674199 13.215020 11.195980 8.583445 8.044210 41 H 4.599862 10.737634 8.880368 6.245718 6.217732 42 H 11.057531 5.194266 2.568158 4.799987 6.248283 43 H 11.346355 4.809694 3.514577 4.755866 7.299973 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.626568 2.240962 0.000000 39 H 8.338444 4.694433 2.459303 0.000000 40 H 6.546120 6.338428 4.959181 4.301990 0.000000 41 H 4.126955 4.792747 4.296605 4.958206 2.482294 42 H 2.485783 7.482387 8.850192 10.701392 8.920618 43 H 3.242062 6.968792 8.560595 10.613227 9.504375 41 42 43 41 H 0.000000 42 H 6.565414 0.000000 43 H 7.117796 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277836 0.0637779 0.0619046 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4041727423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001513 -0.001036 0.000686 Rot= 1.000000 0.000021 -0.000006 -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 4.00D-15 for 2302. 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 4.00D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3297 2691. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 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 0.000000669 -0.000000418 -0.000001078 2 9 0.000001050 0.000001886 -0.000000256 3 9 0.000000913 0.000000761 0.000001458 4 8 -0.000000676 -0.000000030 0.000001384 5 1 0.000000428 0.000003107 0.000000080 6 7 0.000002266 0.000002181 -0.000001012 7 7 -0.000000061 0.000003378 0.000000897 8 7 0.000002671 -0.000001386 -0.000003780 9 7 -0.000000607 0.000003001 0.000000748 10 7 -0.000000738 -0.000004029 0.000001052 11 6 0.000000228 0.000003431 0.000000419 12 6 -0.000003688 0.000004382 0.000001358 13 6 0.000000920 0.000002403 -0.000001873 14 6 0.000000970 -0.000002093 -0.000002356 15 6 0.000004021 0.000001439 0.000000156 16 6 -0.000002711 0.000000396 -0.000001838 17 6 0.000000545 0.000002638 0.000001984 18 6 -0.000004624 0.000001159 -0.000001216 19 6 0.000001500 0.000001874 0.000002482 20 6 0.000000874 -0.000000532 0.000001334 21 6 -0.000002086 -0.000000188 0.000002171 22 6 -0.000000215 -0.000001308 -0.000000030 23 6 -0.000003002 -0.000002897 -0.000001133 24 6 0.000003100 -0.000001422 -0.000002072 25 6 -0.000000555 -0.000002061 -0.000000411 26 6 -0.000002354 -0.000004578 0.000001571 27 6 -0.000001103 -0.000002358 -0.000000057 28 6 -0.000000793 -0.000003294 0.000001098 29 6 -0.000000311 -0.000001817 0.000000328 30 6 0.000001101 0.000001856 0.000001900 31 6 0.000000520 -0.000003143 -0.000002320 32 1 0.000000669 0.000002094 -0.000000532 33 1 0.000001256 0.000001230 0.000000703 34 1 0.000000401 0.000001457 -0.000000327 35 1 0.000000893 0.000000347 0.000001418 36 1 -0.000000650 -0.000000322 -0.000000087 37 1 -0.000000447 -0.000001361 -0.000001604 38 1 0.000000362 -0.000001328 -0.000001644 39 1 -0.000000008 -0.000002929 -0.000001037 40 1 -0.000000207 -0.000002535 0.000000623 41 1 0.000000057 -0.000001205 0.000000529 42 1 0.000000697 0.000000992 0.000000728 43 1 -0.000001276 0.000001224 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004624 RMS 0.000001797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003084 RMS 0.000000878 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= -7.58D-09 DEPred=-8.51D-09 R= 8.91D-01 Trust test= 8.91D-01 RLast= 3.26D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00018 0.00191 0.00254 0.00312 0.00672 Eigenvalues --- 0.00990 0.01163 0.01472 0.01667 0.01736 Eigenvalues --- 0.01776 0.01841 0.01886 0.01975 0.02054 Eigenvalues --- 0.02077 0.02123 0.02144 0.02167 0.02174 Eigenvalues --- 0.02205 0.02225 0.02281 0.02333 0.02395 Eigenvalues --- 0.02520 0.02634 0.02843 0.02937 0.03328 Eigenvalues --- 0.03404 0.03581 0.03893 0.05140 0.05393 Eigenvalues --- 0.05709 0.05993 0.06369 0.06649 0.07090 Eigenvalues --- 0.07351 0.07964 0.09006 0.09993 0.12296 Eigenvalues --- 0.12748 0.13598 0.13893 0.14523 0.15165 Eigenvalues --- 0.15249 0.15599 0.15714 0.15949 0.16001 Eigenvalues --- 0.16079 0.17602 0.18180 0.18912 0.20217 Eigenvalues --- 0.21746 0.21915 0.22187 0.22437 0.22693 Eigenvalues --- 0.23621 0.24249 0.24713 0.24792 0.25064 Eigenvalues --- 0.25530 0.25701 0.27252 0.27822 0.29221 Eigenvalues --- 0.29704 0.30511 0.31420 0.31702 0.31785 Eigenvalues --- 0.32510 0.33380 0.34099 0.34365 0.34849 Eigenvalues --- 0.35086 0.35163 0.35206 0.35417 0.35467 Eigenvalues --- 0.35491 0.35695 0.35836 0.35948 0.36113 Eigenvalues --- 0.36298 0.36809 0.37302 0.40845 0.42128 Eigenvalues --- 0.42397 0.42801 0.44064 0.45665 0.46072 Eigenvalues --- 0.47330 0.47889 0.48251 0.49147 0.49292 Eigenvalues --- 0.50611 0.50890 0.51845 0.52720 0.53123 Eigenvalues --- 0.54408 0.56008 0.56461 0.61448 0.62697 Eigenvalues --- 0.64252 0.67555 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.71415269D-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: 1.14379 -0.14379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017937 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 -0.00001 -0.00000 3.29515 R2 3.23906 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00001 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 -0.00000 2.60381 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 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00001 0.00001 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00001 -0.00001 2.94971 R22 2.77746 0.00000 0.00000 0.00000 0.00001 2.77747 R23 2.79964 0.00000 0.00000 0.00001 0.00001 2.79965 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00001 2.78134 R25 2.98066 -0.00000 -0.00001 0.00001 0.00000 2.98066 R26 2.54474 0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 0.00001 -0.00001 0.00000 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 -0.00000 0.00000 -0.00001 -0.00000 2.05713 R31 2.51851 0.00000 -0.00000 0.00000 0.00000 2.51852 R32 2.79270 -0.00000 0.00000 -0.00001 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00001 0.00001 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78777 0.00000 -0.00000 0.00001 0.00000 2.78778 R37 2.64830 0.00000 -0.00000 0.00001 0.00000 2.64831 R38 2.64708 0.00000 -0.00000 0.00001 0.00001 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 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 2.71735 -0.00000 0.00000 -0.00001 -0.00001 2.71734 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 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87031 -0.00000 -0.00000 -0.00001 -0.00001 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09746 -0.00000 -0.00000 -0.00001 -0.00001 2.09745 A7 2.27353 -0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94956 -0.00000 0.00000 -0.00001 -0.00001 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 -0.00000 0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92409 0.00000 -0.00001 0.00001 0.00001 1.92410 A16 1.88818 -0.00000 -0.00000 0.00001 0.00001 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87328 -0.00000 0.00001 -0.00002 -0.00001 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97947 0.00000 -0.00000 0.00001 0.00001 1.97949 A22 2.00579 0.00000 0.00000 -0.00000 0.00000 2.00580 A23 2.00203 -0.00000 0.00000 -0.00002 -0.00001 2.00202 A24 2.11737 -0.00000 -0.00000 -0.00001 -0.00001 2.11736 A25 2.10852 0.00000 -0.00000 0.00001 0.00000 2.10852 A26 2.03194 0.00000 -0.00001 0.00003 0.00002 2.03196 A27 2.14729 -0.00000 0.00000 0.00001 0.00001 2.14730 A28 1.94753 -0.00000 -0.00000 -0.00001 -0.00001 1.94753 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.10662 -0.00000 0.00001 -0.00003 -0.00002 2.10660 A31 2.10011 -0.00000 0.00000 -0.00001 -0.00000 2.10011 A32 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09758 0.00000 -0.00000 0.00001 0.00001 2.09759 A34 2.10968 -0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00000 2.07426 A36 2.08171 0.00000 -0.00000 0.00001 0.00001 2.08172 A37 2.01754 -0.00000 -0.00000 -0.00001 -0.00001 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 0.00000 0.00000 2.18090 A40 2.15339 0.00000 0.00000 0.00001 0.00001 2.15339 A41 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 A42 2.12900 0.00000 -0.00000 0.00001 0.00000 2.12901 A43 2.08499 -0.00000 -0.00000 -0.00001 -0.00001 2.08499 A44 2.18384 0.00000 -0.00000 0.00001 0.00001 2.18385 A45 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 0.00000 -0.00001 0.00001 -0.00000 2.12844 A47 1.93510 -0.00000 0.00000 -0.00001 -0.00001 1.93510 A48 1.94950 -0.00000 0.00000 -0.00001 -0.00000 1.94950 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 -0.00001 0.00001 0.00000 2.19238 A51 2.09788 -0.00000 0.00001 -0.00001 -0.00001 2.09787 A52 1.93216 -0.00000 0.00001 -0.00001 -0.00000 1.93215 A53 2.10001 0.00000 -0.00000 -0.00000 -0.00001 2.10000 A54 2.25102 0.00000 -0.00000 0.00001 0.00001 2.25103 A55 1.99650 0.00000 -0.00000 0.00001 0.00000 1.99650 A56 2.07840 -0.00000 0.00000 -0.00001 -0.00001 2.07839 A57 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A58 2.11659 -0.00000 0.00000 -0.00000 -0.00000 2.11659 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00001 0.00000 2.07914 A61 2.10662 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 0.00001 -0.00001 -0.00001 2.10125 A63 2.07530 0.00000 -0.00001 0.00001 0.00001 2.07531 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10000 0.00000 -0.00000 0.00001 0.00000 2.10000 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 0.00000 -0.00001 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A73 2.10618 -0.00000 0.00000 -0.00001 -0.00000 2.10617 A74 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00001 0.00000 2.09869 A76 3.14169 -0.00000 0.00000 -0.00002 -0.00001 3.14168 A77 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00860 0.00000 -0.00000 0.00001 0.00000 0.00861 D2 3.13763 0.00000 0.00001 0.00001 0.00002 3.13765 D3 -0.00904 -0.00000 -0.00000 -0.00001 -0.00001 -0.00905 D4 3.13169 -0.00000 0.00002 0.00000 0.00003 3.13172 D5 -0.89807 0.00000 -0.00002 0.00005 0.00003 -0.89804 D6 1.64436 0.00000 -0.00002 0.00004 0.00003 1.64438 D7 2.86391 -0.00000 -0.00002 0.00004 0.00002 2.86394 D8 -0.00673 -0.00000 0.00000 -0.00001 -0.00001 -0.00674 D9 3.13456 0.00000 -0.00001 0.00001 0.00001 3.13457 D10 0.00549 0.00000 -0.00001 0.00003 0.00002 0.00551 D11 -3.13131 -0.00000 0.00000 -0.00003 -0.00003 -3.13134 D12 -0.00132 0.00000 -0.00001 0.00003 0.00002 -0.00130 D13 3.13374 0.00000 0.00000 -0.00001 -0.00001 3.13373 D14 0.00508 -0.00000 0.00000 -0.00001 -0.00001 0.00508 D15 -3.13621 -0.00000 0.00001 -0.00003 -0.00002 -3.13623 D16 -0.00281 -0.00000 0.00001 -0.00003 -0.00002 -0.00283 D17 3.13424 0.00000 -0.00000 0.00002 0.00002 3.13426 D18 -3.13700 -0.00000 -0.00000 0.00001 0.00001 -3.13699 D19 0.00005 0.00000 -0.00001 0.00006 0.00005 0.00011 D20 -0.82760 0.00000 0.00001 -0.00007 -0.00006 -0.82766 D21 -2.98087 -0.00000 0.00002 -0.00009 -0.00007 -2.98093 D22 1.22535 -0.00000 0.00002 -0.00008 -0.00007 1.22528 D23 2.30592 -0.00000 0.00002 -0.00012 -0.00009 2.30583 D24 0.15266 -0.00000 0.00003 -0.00013 -0.00010 0.15256 D25 -1.92431 -0.00000 0.00003 -0.00013 -0.00010 -1.92441 D26 -0.00558 0.00000 0.00001 -0.00000 0.00000 -0.00558 D27 -3.13535 -0.00000 -0.00001 -0.00001 -0.00002 -3.13537 D28 -0.00169 -0.00000 -0.00001 -0.00000 -0.00001 -0.00170 D29 -3.13785 0.00000 -0.00001 0.00002 0.00000 -3.13784 D30 1.20781 0.00000 0.00001 -0.00002 -0.00001 1.20780 D31 -1.29197 -0.00000 0.00000 -0.00002 -0.00001 -1.29199 D32 -2.59605 0.00000 0.00001 -0.00002 -0.00001 -2.59606 D33 -2.96639 0.00000 -0.00000 0.00000 0.00000 -2.96639 D34 0.81701 -0.00000 -0.00001 0.00000 -0.00000 0.81701 D35 -0.48707 0.00000 0.00000 -0.00000 0.00000 -0.48707 D36 -0.86411 -0.00000 0.00000 -0.00001 -0.00001 -0.86412 D37 2.91929 -0.00000 -0.00000 -0.00001 -0.00001 2.91928 D38 1.61521 -0.00000 0.00001 -0.00001 -0.00001 1.61520 D39 -0.03991 -0.00000 -0.00001 -0.00000 -0.00001 -0.03992 D40 -2.56007 -0.00000 0.00001 -0.00006 -0.00005 -2.56012 D41 2.45097 -0.00000 -0.00000 0.00000 -0.00000 2.45096 D42 -0.06919 -0.00000 0.00001 -0.00006 -0.00004 -0.06924 D43 0.07407 -0.00000 -0.00001 -0.00000 -0.00002 0.07405 D44 2.66946 -0.00000 -0.00001 0.00001 0.00000 2.66946 D45 -2.39733 -0.00000 -0.00002 -0.00001 -0.00002 -2.39736 D46 0.19806 -0.00000 -0.00001 0.00000 -0.00000 0.19805 D47 -2.87001 0.00000 0.00002 -0.00009 -0.00007 -2.87008 D48 0.28665 0.00000 0.00001 -0.00006 -0.00005 0.28660 D49 -0.28104 -0.00000 0.00001 -0.00003 -0.00003 -0.28106 D50 2.87562 0.00000 -0.00000 -0.00001 -0.00001 2.87561 D51 2.29950 -0.00000 0.00002 -0.00010 -0.00008 2.29942 D52 -0.82702 -0.00000 0.00001 -0.00008 -0.00006 -0.82709 D53 0.06207 -0.00000 -0.00002 0.00009 0.00007 0.06214 D54 3.06645 0.00000 -0.00003 0.00011 0.00008 3.06653 D55 -2.48428 -0.00000 0.00000 0.00002 0.00002 -2.48426 D56 0.52010 -0.00000 -0.00001 0.00004 0.00003 0.52013 D57 1.22935 -0.00000 -0.00001 0.00008 0.00007 1.22942 D58 -2.04945 0.00000 -0.00002 0.00010 0.00008 -2.04937 D59 -0.20651 0.00000 -0.00002 0.00003 0.00001 -0.20650 D60 -2.55853 0.00000 -0.00001 0.00004 0.00003 -2.55851 D61 2.32198 -0.00000 0.00000 -0.00004 -0.00004 2.32194 D62 -0.03005 0.00000 0.00000 -0.00002 -0.00002 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D64 -0.21002 -0.00000 -0.00001 0.00002 0.00001 -0.21001 D65 -0.02281 -0.00000 0.00001 -0.00002 -0.00001 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 0.00000 2.91640 D67 -2.83376 -0.00000 0.00001 -0.00000 0.00000 -2.83375 D68 0.50797 0.00000 0.00002 0.00001 0.00003 0.50800 D69 0.50610 -0.00000 0.00001 -0.00002 -0.00001 0.50609 D70 -2.43536 0.00000 0.00003 -0.00001 0.00001 -2.43534 D71 -0.27037 0.00000 -0.00001 0.00004 0.00002 -0.27035 D72 2.65606 -0.00000 -0.00003 0.00002 -0.00001 2.65605 D73 2.74676 -0.00000 0.00000 -0.00003 -0.00002 2.74673 D74 -0.25206 -0.00000 0.00001 -0.00004 -0.00003 -0.25209 D75 -0.11267 -0.00000 0.00004 -0.00002 0.00002 -0.11266 D76 3.01566 -0.00000 0.00005 -0.00002 0.00004 3.01569 D77 1.20689 0.00000 0.00004 -0.00002 0.00001 1.20690 D78 -1.94796 0.00000 0.00005 -0.00002 0.00003 -1.94793 D79 -2.72996 -0.00000 0.00003 -0.00004 -0.00000 -2.72996 D80 0.39837 -0.00000 0.00005 -0.00003 0.00002 0.39839 D81 0.00812 0.00000 0.00000 0.00001 0.00001 0.00814 D82 -3.13938 0.00000 0.00001 -0.00001 -0.00000 -3.13938 D83 -3.13252 0.00000 -0.00002 -0.00000 -0.00003 -3.13255 D84 0.00316 -0.00000 -0.00001 -0.00002 -0.00004 0.00313 D85 -3.06036 -0.00000 -0.00021 -0.00008 -0.00029 -3.06064 D86 0.08255 -0.00000 -0.00021 -0.00007 -0.00028 0.08227 D87 0.08739 0.00000 -0.00022 -0.00005 -0.00027 0.08712 D88 -3.05289 0.00000 -0.00022 -0.00004 -0.00027 -3.05315 D89 -3.13547 0.00000 -0.00001 0.00001 -0.00000 -3.13547 D90 0.01173 0.00000 -0.00004 0.00002 -0.00002 0.01172 D91 0.00481 0.00000 -0.00001 0.00000 -0.00001 0.00481 D92 -3.13117 0.00000 -0.00003 0.00001 -0.00002 -3.13119 D93 3.13657 -0.00000 0.00002 -0.00003 -0.00000 3.13657 D94 -0.00392 -0.00000 0.00000 -0.00000 0.00000 -0.00392 D95 -0.00374 -0.00000 0.00002 -0.00002 0.00000 -0.00373 D96 3.13896 -0.00000 -0.00000 0.00001 0.00001 3.13896 D97 -0.00246 -0.00000 -0.00001 0.00001 0.00001 -0.00245 D98 -3.14137 0.00000 -0.00002 0.00002 0.00000 -3.14136 D99 3.13361 -0.00000 0.00002 0.00000 0.00002 3.13363 D100 -0.00530 0.00000 0.00001 0.00001 0.00002 -0.00528 D101 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00102 D102 -3.14105 -0.00000 0.00001 -0.00001 -0.00001 -3.14106 D103 3.13790 -0.00000 0.00002 -0.00002 0.00000 3.13790 D104 -0.00213 -0.00000 0.00002 -0.00002 -0.00000 -0.00213 D105 0.00208 -0.00000 0.00000 -0.00001 -0.00000 0.00208 D106 -3.14067 0.00000 0.00000 -0.00001 -0.00000 -3.14067 D107 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 0.00001 -0.00000 0.00000 -0.00064 D109 0.00033 0.00000 -0.00002 0.00002 0.00000 0.00033 D110 3.14081 -0.00000 0.00001 -0.00001 0.00000 3.14081 D111 -3.14010 0.00000 -0.00002 0.00002 0.00000 -3.14010 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000960 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-6.763747D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647487 5.300813 7.297098 2 9 0 -1.111882 7.920013 3.842917 3 9 0 3.888178 9.620402 3.883483 4 8 0 3.115710 5.624552 4.903917 5 1 0 3.257694 5.387609 3.965799 6 7 0 5.256046 7.457570 0.950134 7 7 0 4.349656 6.053486 2.457990 8 7 0 4.951281 7.088921 3.082047 9 7 0 2.054262 7.542771 8.479323 10 7 0 -0.391429 9.413741 15.446313 11 6 0 4.555661 6.320507 1.180933 12 6 0 5.483202 7.915235 2.169675 13 6 0 4.939656 7.174075 4.534447 14 6 0 3.540003 6.927149 5.063338 15 6 0 2.419435 8.005256 4.927419 16 6 0 1.063667 7.508728 4.595408 17 6 0 0.117006 8.359207 4.155073 18 6 0 0.345121 9.790598 4.256508 19 6 0 1.632651 10.179546 4.202584 20 6 0 2.658386 9.344309 4.365198 21 6 0 3.075588 7.577950 6.296631 22 6 0 2.296455 6.917848 7.364899 23 6 0 1.009599 5.522444 8.872506 24 6 0 1.323943 6.765023 9.351268 25 6 0 0.953301 7.318421 10.667579 26 6 0 0.295395 6.536293 11.626443 27 6 0 -0.053676 7.070314 12.856461 28 6 0 0.257502 8.404902 13.144078 29 6 0 0.917739 9.195945 12.197726 30 6 0 1.261144 8.651197 10.969440 31 6 0 -0.101989 8.963671 14.419327 32 1 0 4.187665 5.673163 0.398190 33 1 0 6.010816 8.819176 2.437472 34 1 0 0.834833 6.457890 4.722881 35 1 0 -0.486506 10.426384 4.555163 36 1 0 3.702637 8.372150 6.689528 37 1 0 0.445877 4.733588 9.348513 38 1 0 0.055764 5.499344 11.418099 39 1 0 -0.562336 6.461575 13.595313 40 1 0 1.156436 10.228358 12.427279 41 1 0 1.771946 9.254415 10.228561 42 1 0 5.325948 8.149137 4.820215 43 1 0 5.585126 6.392327 4.943822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138647 0.000000 3 F 5.944099 5.281436 0.000000 4 O 2.826270 4.926195 4.195809 0.000000 5 H 3.701061 5.051867 4.280284 0.977940 0.000000 6 N 7.612966 7.009462 3.892743 4.855244 4.168020 7 N 5.593318 5.935516 3.868835 2.772934 1.977186 8 N 5.646153 6.166975 2.860225 2.972021 2.558070 9 N 2.567002 5.626992 5.366707 4.194016 5.144403 10 N 9.353238 11.721309 12.331131 11.738829 12.701498 11 C 6.848703 6.462633 4.317247 4.051965 3.210996 12 C 6.916529 6.804035 2.896349 4.281159 3.816784 13 C 4.688254 6.136428 2.741145 2.421634 2.518694 14 C 3.349070 4.910727 2.960895 1.379202 1.911668 15 C 3.677675 3.695079 2.419856 2.480545 2.911953 16 C 3.537635 2.338464 3.597758 2.802887 3.115976 17 C 4.644186 1.341826 3.985739 4.126903 4.327833 18 C 5.576694 2.406865 3.566703 5.044923 5.287146 19 C 5.777393 3.573136 2.345607 4.841415 5.065520 20 C 5.095862 4.064027 1.349320 3.786285 4.021712 21 C 2.868059 4.865452 3.264230 2.399380 3.203675 22 C 1.743720 5.002545 4.685898 2.898315 3.849610 23 C 1.714040 5.962028 7.068934 4.493977 5.398878 24 C 2.543266 6.132632 6.680207 4.928492 5.885570 25 C 3.989083 7.155620 7.741871 6.384748 7.345211 26 C 4.700829 8.029844 9.075971 7.346959 8.293381 27 C 6.077138 9.115139 10.126969 8.682062 9.635380 28 C 6.764214 9.413921 10.020871 9.154231 10.116620 29 C 6.302440 8.691961 8.839135 8.413417 9.367147 30 C 4.986023 7.546734 7.619150 7.027842 7.980489 31 C 8.197765 10.675652 11.285244 10.585194 11.547811 32 H 7.361120 6.708181 5.274246 4.631741 3.697868 33 H 7.418456 7.315504 2.690447 4.966952 4.657372 34 H 2.936976 2.588791 4.475376 2.435082 2.754801 35 H 6.192222 2.679605 4.498735 6.012918 6.305207 36 H 3.745116 5.611347 3.076759 3.328992 4.064992 37 H 2.444160 6.549161 8.099194 5.260824 6.108001 38 H 4.422177 8.037812 9.404305 7.198161 8.111820 39 H 6.774821 9.876147 11.140238 9.474650 10.415065 40 H 7.130259 9.174148 8.990466 9.035196 9.972201 41 H 4.923407 7.132569 6.698686 6.582814 7.508783 42 H 5.270576 6.515617 2.260370 3.356440 3.554397 43 H 4.715328 6.956704 3.797949 2.586327 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613869 6.142418 0.000000 10 N 15.679917 14.229046 13.668373 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412426 12 C 1.322247 2.198672 1.340954 7.190829 14.595408 13 C 3.609401 2.432179 1.454941 4.901376 12.349307 14 C 4.488273 2.864727 2.437907 3.775629 11.377411 15 C 4.915803 3.692322 3.264248 3.600454 10.978703 16 C 5.555780 4.181389 4.192856 4.008395 11.112539 17 C 6.123261 5.109968 5.112263 4.808187 11.351769 18 C 6.363358 5.765152 5.467644 5.079966 11.220350 19 C 5.578224 5.239284 4.671282 5.041908 11.450101 20 C 4.687247 4.162613 3.462747 4.531725 11.493359 21 C 5.775285 4.322314 3.753788 2.410082 9.955252 22 C 7.085174 5.388925 5.041844 1.300433 8.874878 23 C 9.194618 7.251483 7.177752 2.308167 7.766596 24 C 9.301619 7.561647 7.250216 1.377877 6.863512 25 C 10.628345 8.973998 8.577693 2.459860 5.388410 26 C 11.808488 10.036467 9.746250 3.743124 4.831443 27 C 13.042383 11.338054 10.981308 4.881183 3.508998 28 C 13.212689 11.681924 11.180690 5.072627 2.595989 29 C 12.179950 10.794238 10.188456 4.225067 3.509227 30 C 10.852211 9.419755 8.846965 2.838719 4.832687 31 C 14.573814 13.090451 12.553253 6.477038 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168057 33 H 2.153096 3.226284 2.128819 7.333996 14.511106 34 H 5.897466 4.200864 4.476124 4.095709 11.190745 35 H 7.401824 6.849002 6.548149 5.492701 10.938540 36 H 6.015827 4.868341 4.027370 2.570677 9.722530 37 H 10.054381 8.028757 8.069378 3.351701 7.732275 38 H 11.851408 9.951288 9.797072 4.099511 5.634625 39 H 13.955147 12.179252 11.887906 5.847129 3.488653 40 H 12.498357 11.270002 10.563630 4.858480 3.489133 41 H 10.072577 8.790467 8.116046 2.463587 5.650709 42 H 3.932007 3.305299 2.070184 4.945774 12.132666 43 H 4.146393 2.796526 2.086434 5.127407 12.455942 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058651 3.622930 1.516485 0.000000 15 C 4.630119 4.123096 2.682686 1.560917 0.000000 16 C 5.026384 5.057837 3.890887 2.586394 1.481512 17 C 5.718695 5.738901 4.980604 3.820033 2.454176 18 C 6.263334 5.854207 5.294639 4.365500 2.817863 19 C 5.706711 4.907807 4.480990 3.867426 2.423211 20 C 4.783574 3.852552 3.153213 2.665954 1.471819 21 C 5.471941 4.789794 2.596758 1.469773 1.577297 22 C 6.610769 6.175799 3.881188 2.616043 2.671870 23 C 8.507159 8.406338 6.082104 4.783921 4.869877 24 C 8.797498 8.378407 6.036760 4.829446 4.723211 25 C 10.196533 9.648345 7.316226 6.184791 5.964120 26 C 11.282957 10.874065 8.501314 7.331753 7.179577 27 C 12.574823 12.065584 9.705671 8.582994 8.358236 28 C 12.881604 12.164918 9.877410 8.846294 8.505713 29 C 11.952923 11.092587 8.887611 7.932415 7.518657 30 C 10.587768 9.787915 7.557941 6.561065 6.185862 31 C 14.280585 13.503613 11.239737 10.244319 9.867748 32 H 1.080353 3.137429 4.463951 4.873967 5.392515 33 H 3.152731 1.080371 2.872463 4.071837 4.445258 34 H 5.138953 5.500004 4.171091 2.766597 2.224217 35 H 7.325784 6.901727 6.326229 5.358700 3.800649 36 H 5.939824 4.879370 2.758618 2.181507 2.210485 37 H 9.279979 9.329161 7.023195 5.722592 5.843357 38 H 11.212625 10.992132 8.604754 7.386578 7.348160 39 H 13.428724 13.007954 10.624447 9.478425 9.295499 40 H 12.381694 11.370571 9.270286 8.414690 7.923714 41 H 9.910422 8.972874 6.839966 5.934789 5.484683 42 H 4.145070 2.665484 1.087028 2.177605 2.912046 43 H 3.901831 3.166311 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635674 3.734949 4.063664 3.638050 2.650380 22 C 3.088525 4.138901 4.660740 4.591247 3.875166 23 C 4.716123 5.576569 6.321875 6.624573 6.135224 24 C 4.820689 5.567635 6.005729 6.185727 5.770125 25 C 6.076155 6.647959 6.898070 7.102374 6.836047 26 C 7.139421 7.692608 8.056607 8.377066 8.135992 27 C 8.347793 8.797984 9.028742 9.348830 9.199342 28 C 8.633237 8.990218 8.995372 9.219040 9.149615 29 C 7.788660 8.125612 7.984012 8.087081 8.024984 30 C 6.478619 6.915916 6.870282 6.947245 6.785919 31 C 9.999250 10.284369 10.206204 10.434039 10.433124 32 H 5.544845 6.156239 6.826789 6.427208 5.617220 33 H 5.554120 6.156194 6.029317 4.912694 3.902650 34 H 1.082994 2.110139 3.400627 3.841607 3.432884 35 H 3.304145 2.190324 1.088587 2.162421 3.331264 36 H 3.477786 4.390943 4.382293 3.706267 2.727281 37 H 5.538508 6.342325 7.177187 7.586005 7.140544 38 H 7.183495 7.806030 8.353860 8.743828 8.443981 39 H 9.205363 9.653012 9.955860 10.337536 10.192067 40 H 8.291151 8.544211 8.222613 8.238615 8.248306 41 H 5.939822 6.358261 6.163500 6.098170 5.930673 42 H 4.315982 5.255438 5.274543 4.259633 2.958270 43 H 4.670261 5.864391 6.283176 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539881 1.475229 0.000000 26 C 6.100937 4.723408 3.020290 2.507320 1.401423 27 C 7.285696 5.975250 4.404356 3.778547 2.422141 28 C 7.450704 6.306152 5.207739 4.267541 2.792422 29 C 6.488232 5.517862 4.955819 3.765197 2.422336 30 C 5.126326 4.131474 3.774851 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705486 4.230378 32 H 6.297343 7.325364 9.051898 9.463122 10.891664 33 H 5.004929 6.456862 8.791489 8.601564 9.775755 34 H 2.958413 3.054204 4.257345 4.664282 6.007827 35 H 4.882090 5.286711 6.702717 6.299676 7.006719 36 H 1.085501 2.132714 4.487614 3.914831 4.949150 37 H 4.931507 3.482866 1.080120 2.213082 2.945976 38 H 6.298363 4.843684 2.718525 2.735327 2.162845 39 H 8.231133 6.870148 5.065358 4.654251 3.406313 40 H 6.949292 6.155226 5.899458 4.635148 3.406690 41 H 4.468791 3.732990 4.043225 2.677205 2.147321 42 H 2.751395 4.143587 6.476994 6.201794 7.348591 43 H 3.087648 4.117420 6.093169 6.141837 7.421109 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437956 2.455465 3.722566 32 H 11.915051 13.234407 13.614927 12.740937 11.365938 33 H 11.059602 12.181622 12.161564 11.015623 9.766375 34 H 6.925050 8.204854 8.662605 7.960976 6.634141 35 H 8.108464 8.964492 8.854908 7.867316 6.881026 36 H 6.273182 7.337284 7.316505 6.226921 4.935221 37 H 2.908841 4.244471 5.283970 5.315383 4.317374 38 H 1.084478 2.132793 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615827 9.730646 9.748910 8.657701 7.388346 43 H 8.524049 9.739898 9.983899 9.069945 7.752896 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451845 4.168927 0.000000 34 H 10.058710 5.528131 6.131033 0.000000 35 H 9.979435 7.856298 7.020180 4.186050 0.000000 36 H 8.635675 6.862997 4.858755 3.969432 5.130722 37 H 6.626229 9.746388 9.768473 4.951866 7.500232 38 H 4.586264 11.770354 11.275442 6.808209 8.465795 39 H 2.674211 14.048067 13.162904 8.981768 9.871666 40 H 2.674195 13.215035 11.195850 8.583566 8.044171 41 H 4.599857 10.737657 8.880232 6.245898 6.217842 42 H 11.057528 5.194270 2.568163 4.799990 6.248258 43 H 11.346378 4.809664 3.514626 4.755881 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626620 2.240927 0.000000 39 H 8.338475 4.694437 2.459308 0.000000 40 H 6.546025 6.338469 4.959183 4.301992 0.000000 41 H 4.126829 4.792788 4.296608 4.958210 2.482293 42 H 2.485800 7.482416 8.850328 10.701500 8.920506 43 H 3.242060 6.968831 8.560814 10.613406 9.504239 41 42 43 41 H 0.000000 42 H 6.565270 0.000000 43 H 7.117609 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277838 0.0637784 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4058651081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000211 -0.000154 0.000106 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 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 -0.000000124 -0.000000148 -0.000001079 2 9 0.000000198 0.000001437 -0.000000091 3 9 0.000000400 0.000001313 0.000000974 4 8 0.000000113 0.000000878 -0.000000679 5 1 0.000000145 0.000001175 -0.000001012 6 7 0.000000309 0.000002366 0.000000198 7 7 0.000000237 0.000001908 -0.000000617 8 7 0.000000269 0.000001553 0.000000217 9 7 -0.000000065 -0.000000726 -0.000000015 10 7 -0.000000520 -0.000003719 0.000000546 11 6 0.000000441 0.000002596 -0.000000529 12 6 0.000000374 0.000001973 0.000000154 13 6 0.000000039 0.000000921 0.000000131 14 6 0.000000051 0.000001038 -0.000000121 15 6 0.000000110 0.000000799 0.000000162 16 6 0.000000316 0.000001035 -0.000000055 17 6 0.000000156 0.000001390 0.000000218 18 6 0.000000381 0.000001317 0.000000870 19 6 -0.000000027 0.000001114 0.000001156 20 6 0.000000185 0.000000972 0.000000852 21 6 0.000000030 0.000000190 -0.000000043 22 6 -0.000000011 -0.000000140 -0.000000318 23 6 -0.000000166 -0.000000900 -0.000000951 24 6 -0.000000245 -0.000000974 -0.000000432 25 6 -0.000000276 -0.000001633 -0.000000189 26 6 -0.000000437 -0.000002009 -0.000000607 27 6 -0.000000446 -0.000002685 -0.000000474 28 6 -0.000000407 -0.000002726 0.000000196 29 6 -0.000000246 -0.000002247 0.000000484 30 6 -0.000000126 -0.000001768 0.000000421 31 6 -0.000000524 -0.000003077 0.000000737 32 1 0.000000400 0.000002820 -0.000000663 33 1 0.000000350 0.000001876 0.000000821 34 1 0.000000096 0.000001005 -0.000000576 35 1 0.000000296 0.000001064 0.000001022 36 1 0.000000029 0.000000026 0.000000438 37 1 -0.000000262 -0.000001031 -0.000001356 38 1 -0.000000331 -0.000001904 -0.000001048 39 1 -0.000000465 -0.000002866 -0.000000630 40 1 -0.000000330 -0.000002357 0.000001100 41 1 -0.000000212 -0.000001441 0.000000682 42 1 0.000000174 0.000000830 0.000000435 43 1 0.000000118 0.000000755 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 128 129 130 146 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 220 DE= -8.57D-10 DEPred=-6.76D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00015 0.00184 0.00263 0.00308 0.00648 Eigenvalues --- 0.01016 0.01138 0.01454 0.01645 0.01735 Eigenvalues --- 0.01774 0.01840 0.01866 0.01978 0.02057 Eigenvalues --- 0.02079 0.02114 0.02143 0.02160 0.02176 Eigenvalues --- 0.02204 0.02246 0.02270 0.02330 0.02376 Eigenvalues --- 0.02533 0.02675 0.02845 0.02953 0.03171 Eigenvalues --- 0.03411 0.03521 0.03874 0.05148 0.05393 Eigenvalues --- 0.05677 0.05946 0.06374 0.06682 0.07077 Eigenvalues --- 0.07346 0.07831 0.09005 0.09868 0.12135 Eigenvalues --- 0.12772 0.13575 0.13926 0.14394 0.15091 Eigenvalues --- 0.15243 0.15584 0.15725 0.15957 0.16002 Eigenvalues --- 0.16072 0.17570 0.18153 0.18947 0.20174 Eigenvalues --- 0.21765 0.21796 0.22188 0.22500 0.22711 Eigenvalues --- 0.23577 0.24316 0.24615 0.24732 0.25059 Eigenvalues --- 0.25617 0.25699 0.27219 0.27796 0.29302 Eigenvalues --- 0.29656 0.30658 0.31240 0.31479 0.32031 Eigenvalues --- 0.32612 0.33379 0.34111 0.34280 0.34944 Eigenvalues --- 0.35069 0.35168 0.35195 0.35421 0.35471 Eigenvalues --- 0.35481 0.35706 0.35789 0.35943 0.36098 Eigenvalues --- 0.36344 0.36811 0.37423 0.41212 0.42046 Eigenvalues --- 0.42402 0.42742 0.43751 0.45620 0.46068 Eigenvalues --- 0.46939 0.47611 0.48297 0.49141 0.49341 Eigenvalues --- 0.50304 0.50614 0.51872 0.52470 0.52891 Eigenvalues --- 0.54439 0.56055 0.56288 0.61591 0.62924 Eigenvalues --- 0.64223 0.67352 1.29087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.72983015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50399 0.49601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010238 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 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94971 -0.00000 0.00000 -0.00001 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 -0.00001 0.00001 0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 0.00000 -0.00000 0.00000 -0.00000 2.64831 R38 2.64708 0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 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 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 -0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 -0.00000 0.00000 1.79499 A5 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 -0.00000 0.00000 -0.00000 1.99859 A10 2.15961 0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 -0.00000 0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 0.00001 -0.00001 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00001 0.00001 0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A23 2.00202 -0.00000 0.00001 -0.00001 -0.00000 2.00202 A24 2.11736 0.00000 0.00001 -0.00001 0.00000 2.11736 A25 2.10852 0.00000 -0.00000 0.00000 -0.00000 2.10852 A26 2.03196 0.00000 -0.00001 0.00001 0.00000 2.03196 A27 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A28 1.94753 0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07651 -0.00000 -0.00000 0.00000 0.00000 2.07651 A30 2.10660 -0.00000 0.00001 -0.00001 -0.00000 2.10660 A31 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 -0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 0.00000 -0.00001 -0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 -0.00000 2.06528 A39 2.18090 0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15339 0.00000 -0.00000 0.00001 0.00000 2.15339 A41 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06066 A42 2.12901 0.00000 -0.00000 0.00000 0.00000 2.12901 A43 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08499 A44 2.18385 0.00000 -0.00000 0.00001 0.00000 2.18385 A45 2.03214 -0.00000 -0.00000 0.00000 -0.00000 2.03214 A46 2.12844 -0.00000 0.00000 0.00000 0.00000 2.12844 A47 1.93510 0.00000 0.00000 -0.00000 0.00000 1.93510 A48 1.94950 0.00000 0.00000 -0.00000 -0.00000 1.94950 A49 1.99286 -0.00000 -0.00000 0.00000 0.00000 1.99286 A50 2.19238 0.00000 -0.00000 0.00000 0.00000 2.19238 A51 2.09787 -0.00000 0.00000 -0.00001 -0.00000 2.09787 A52 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A54 2.25103 0.00000 -0.00001 0.00000 -0.00000 2.25103 A55 1.99650 0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07839 -0.00000 0.00000 -0.00000 0.00000 2.07839 A57 2.20828 0.00000 -0.00000 0.00000 -0.00000 2.20828 A58 2.11659 0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 0.00000 -0.00000 0.00000 0.00000 2.07914 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A63 2.07531 0.00000 -0.00000 0.00001 0.00000 2.07531 A64 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A73 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A76 3.14168 -0.00000 0.00001 -0.00001 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00000 0.00000 -0.00000 0.00861 D2 3.13765 -0.00000 -0.00001 0.00001 -0.00000 3.13765 D3 -0.00905 0.00000 0.00000 -0.00001 -0.00000 -0.00905 D4 3.13172 -0.00000 -0.00001 -0.00001 -0.00002 3.13170 D5 -0.89804 -0.00000 -0.00001 0.00001 -0.00000 -0.89805 D6 1.64438 0.00000 -0.00001 0.00001 -0.00000 1.64438 D7 2.86394 0.00000 -0.00001 0.00001 -0.00000 2.86393 D8 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 -0.00001 0.00001 0.00000 0.00551 D11 -3.13134 0.00000 0.00001 -0.00001 -0.00000 -3.13134 D12 -0.00130 0.00000 -0.00001 0.00001 0.00000 -0.00130 D13 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D14 0.00508 0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00001 -0.00001 -0.00000 -3.13623 D16 -0.00283 -0.00000 0.00001 -0.00001 -0.00000 -0.00283 D17 3.13426 -0.00000 -0.00001 0.00001 0.00000 3.13426 D18 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D19 0.00011 -0.00000 -0.00003 0.00003 0.00000 0.00011 D20 -0.82766 0.00000 0.00003 -0.00002 0.00001 -0.82765 D21 -2.98093 -0.00000 0.00003 -0.00002 0.00001 -2.98092 D22 1.22528 0.00000 0.00003 -0.00002 0.00001 1.22529 D23 2.30583 0.00000 0.00005 -0.00004 0.00001 2.30584 D24 0.15256 -0.00000 0.00005 -0.00004 0.00001 0.15257 D25 -1.92441 0.00000 0.00005 -0.00004 0.00001 -1.92440 D26 -0.00558 -0.00000 -0.00000 0.00000 0.00000 -0.00558 D27 -3.13537 -0.00000 0.00001 -0.00000 0.00000 -3.13537 D28 -0.00170 0.00000 0.00000 -0.00001 -0.00000 -0.00170 D29 -3.13784 0.00000 -0.00000 0.00000 0.00000 -3.13784 D30 1.20780 0.00000 0.00000 -0.00000 0.00000 1.20780 D31 -1.29199 -0.00000 0.00001 -0.00001 0.00000 -1.29199 D32 -2.59606 -0.00000 0.00001 -0.00001 -0.00000 -2.59606 D33 -2.96639 0.00000 -0.00000 0.00000 0.00000 -2.96639 D34 0.81701 0.00000 0.00000 -0.00000 -0.00000 0.81701 D35 -0.48707 -0.00000 -0.00000 -0.00000 -0.00000 -0.48707 D36 -0.86412 0.00000 0.00000 -0.00000 0.00000 -0.86412 D37 2.91928 0.00000 0.00001 -0.00001 -0.00000 2.91928 D38 1.61520 -0.00000 0.00000 -0.00001 -0.00000 1.61520 D39 -0.03992 0.00000 0.00001 -0.00001 -0.00000 -0.03992 D40 -2.56012 -0.00000 0.00002 -0.00003 -0.00000 -2.56012 D41 2.45096 0.00000 0.00000 -0.00000 0.00000 2.45096 D42 -0.06924 -0.00000 0.00002 -0.00002 -0.00000 -0.06924 D43 0.07405 -0.00000 0.00001 -0.00001 0.00000 0.07405 D44 2.66946 -0.00000 -0.00000 0.00000 -0.00000 2.66946 D45 -2.39736 0.00000 0.00001 -0.00001 0.00000 -2.39735 D46 0.19805 0.00000 0.00000 -0.00000 0.00000 0.19805 D47 -2.87008 -0.00000 0.00003 -0.00004 -0.00000 -2.87008 D48 0.28660 -0.00000 0.00003 -0.00003 -0.00000 0.28659 D49 -0.28106 0.00000 0.00001 -0.00002 -0.00000 -0.28107 D50 2.87561 0.00000 0.00001 -0.00001 -0.00000 2.87561 D51 2.29942 -0.00000 0.00004 -0.00004 -0.00001 2.29942 D52 -0.82709 -0.00000 0.00003 -0.00004 -0.00000 -0.82709 D53 0.06214 0.00000 -0.00003 0.00004 0.00000 0.06214 D54 3.06653 0.00000 -0.00004 0.00004 0.00001 3.06654 D55 -2.48426 -0.00000 -0.00001 0.00001 0.00000 -2.48425 D56 0.52013 -0.00000 -0.00002 0.00002 0.00000 0.52014 D57 1.22942 -0.00000 -0.00003 0.00004 0.00000 1.22943 D58 -2.04937 0.00000 -0.00004 0.00004 0.00001 -2.04937 D59 -0.20650 0.00000 -0.00001 0.00001 0.00000 -0.20650 D60 -2.55851 0.00000 -0.00001 0.00001 0.00000 -2.55851 D61 2.32194 -0.00000 0.00002 -0.00002 -0.00000 2.32194 D62 -0.03007 0.00000 0.00001 -0.00001 -0.00000 -0.03007 D63 3.13396 -0.00000 0.00000 -0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 -0.00001 0.00001 0.00000 -0.21001 D65 -0.02282 -0.00000 0.00001 -0.00001 0.00000 -0.02282 D66 2.91640 -0.00000 -0.00000 0.00000 0.00000 2.91640 D67 -2.83375 -0.00000 -0.00000 0.00000 0.00000 -2.83375 D68 0.50800 -0.00000 -0.00002 0.00002 0.00000 0.50800 D69 0.50609 -0.00000 0.00001 -0.00001 -0.00000 0.50609 D70 -2.43534 -0.00000 -0.00001 0.00001 -0.00000 -2.43534 D71 -0.27035 0.00000 -0.00001 0.00001 0.00000 -0.27035 D72 2.65605 0.00000 0.00000 -0.00000 0.00000 2.65605 D73 2.74673 0.00000 0.00001 -0.00001 -0.00000 2.74673 D74 -0.25209 -0.00000 0.00002 -0.00002 -0.00000 -0.25210 D75 -0.11266 0.00000 -0.00001 -0.00001 -0.00001 -0.11267 D76 3.01569 0.00000 -0.00002 0.00000 -0.00002 3.01568 D77 1.20690 0.00000 -0.00001 -0.00001 -0.00001 1.20689 D78 -1.94793 0.00000 -0.00002 0.00000 -0.00002 -1.94795 D79 -2.72996 0.00000 0.00000 -0.00002 -0.00001 -2.72997 D80 0.39839 0.00000 -0.00001 -0.00001 -0.00001 0.39837 D81 0.00814 -0.00000 -0.00001 0.00001 0.00000 0.00814 D82 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D83 -3.13255 -0.00000 0.00001 0.00001 0.00002 -3.13252 D84 0.00313 0.00000 0.00002 -0.00001 0.00001 0.00314 D85 -3.06064 0.00000 0.00014 0.00004 0.00018 -3.06047 D86 0.08227 0.00000 0.00014 0.00004 0.00018 0.08245 D87 0.08712 0.00000 0.00014 0.00005 0.00019 0.08731 D88 -3.05315 0.00000 0.00013 0.00006 0.00019 -3.05297 D89 -3.13547 0.00000 0.00000 0.00001 0.00001 -3.13546 D90 0.01172 0.00000 0.00001 0.00001 0.00002 0.01174 D91 0.00481 -0.00000 0.00000 0.00001 0.00001 0.00482 D92 -3.13119 0.00000 0.00001 0.00001 0.00002 -3.13117 D93 3.13657 -0.00000 0.00000 -0.00001 -0.00001 3.13656 D94 -0.00392 0.00000 -0.00000 -0.00001 -0.00001 -0.00393 D95 -0.00373 -0.00000 -0.00000 -0.00001 -0.00001 -0.00374 D96 3.13896 0.00000 -0.00000 -0.00000 -0.00001 3.13895 D97 -0.00245 0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13363 -0.00000 -0.00001 -0.00001 -0.00002 3.13361 D100 -0.00528 0.00000 -0.00001 -0.00000 -0.00001 -0.00530 D101 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13790 -0.00000 -0.00000 -0.00001 -0.00001 3.13789 D104 -0.00213 -0.00000 0.00000 -0.00001 -0.00001 -0.00214 D105 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 -0.00000 0.00001 0.00000 -3.14009 D112 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000594 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.299567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647413 5.300832 7.297073 2 9 0 -1.111870 7.920103 3.842898 3 9 0 3.888223 9.620388 3.883497 4 8 0 3.115671 5.624547 4.903906 5 1 0 3.257652 5.387607 3.965787 6 7 0 5.256079 7.457544 0.950147 7 7 0 4.349635 6.053478 2.457986 8 7 0 4.951284 7.088891 3.082055 9 7 0 2.054258 7.542764 8.479324 10 7 0 -0.391425 9.413727 15.446320 11 6 0 4.555659 6.320500 1.180932 12 6 0 5.483237 7.915195 2.169692 13 6 0 4.939650 7.174037 4.534456 14 6 0 3.539989 6.927135 5.063336 15 6 0 2.419444 8.005265 4.927416 16 6 0 1.063667 7.508767 4.595395 17 6 0 0.117024 8.359268 4.155063 18 6 0 0.345168 9.790655 4.256512 19 6 0 1.632706 10.179576 4.202596 20 6 0 2.658424 9.344316 4.365206 21 6 0 3.075580 7.577938 6.296630 22 6 0 2.296429 6.917847 7.364892 23 6 0 1.009536 5.522462 8.872486 24 6 0 1.323922 6.765025 9.351262 25 6 0 0.953297 7.318418 10.667580 26 6 0 0.295562 6.536232 11.626515 27 6 0 -0.053507 7.070250 12.856534 28 6 0 0.257504 8.404892 13.144081 29 6 0 0.917576 9.195991 12.197661 30 6 0 1.260980 8.651245 10.969374 31 6 0 -0.101985 8.963659 14.419333 32 1 0 4.187651 5.673171 0.398182 33 1 0 6.010875 8.819119 2.437499 34 1 0 0.834811 6.457932 4.722856 35 1 0 -0.486447 10.426455 4.555168 36 1 0 3.702643 8.372124 6.689535 37 1 0 0.445777 4.733626 9.348482 38 1 0 0.056078 5.499237 11.418227 39 1 0 -0.562032 6.461466 13.595443 40 1 0 1.156146 10.228445 12.427162 41 1 0 1.771655 9.254506 10.228441 42 1 0 5.325959 8.149089 4.820231 43 1 0 5.585102 6.392274 4.943831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138633 0.000000 3 F 5.944098 5.281435 0.000000 4 O 2.826273 4.926197 4.195809 0.000000 5 H 3.701063 5.051867 4.280284 0.977940 0.000000 6 N 7.612973 7.009476 3.892746 4.855249 4.168026 7 N 5.593321 5.935513 3.868829 2.772936 1.977189 8 N 5.646158 6.166980 2.860225 2.972023 2.558073 9 N 2.567002 5.627007 5.366710 4.194016 5.144403 10 N 9.353234 11.721321 12.331138 11.738828 12.701497 11 C 6.848708 6.462638 4.317243 4.051969 3.211001 12 C 6.916536 6.804049 2.896356 4.281164 3.816790 13 C 4.688259 6.136430 2.741146 2.421634 2.518696 14 C 3.349072 4.910728 2.960895 1.379202 1.911668 15 C 3.677670 3.695079 2.419857 2.480544 2.911950 16 C 3.537626 2.338464 3.597758 2.802888 3.115974 17 C 4.644174 1.341826 3.985739 4.126905 4.327833 18 C 5.576680 2.406865 3.566703 5.044924 5.287146 19 C 5.777382 3.573136 2.345607 4.841415 5.065520 20 C 5.095856 4.064026 1.349320 3.786285 4.021711 21 C 2.868059 4.865452 3.264230 2.399380 3.203674 22 C 1.743720 5.002546 4.685899 2.898315 3.849610 23 C 1.714040 5.962030 7.068935 4.493979 5.398880 24 C 2.543266 6.132648 6.680209 4.928491 5.885570 25 C 3.989081 7.155643 7.741876 6.384747 7.345210 26 C 4.700827 8.029985 9.075988 7.346948 8.293375 27 C 6.077136 9.115263 10.126986 8.682052 9.635375 28 C 6.764211 9.413938 10.020877 9.154230 10.116619 29 C 6.302435 8.691871 8.839128 8.413423 9.367150 30 C 4.986019 7.546631 7.619140 7.027850 7.980492 31 C 8.197761 10.675666 11.285251 10.585193 11.547810 32 H 7.361124 6.708182 5.274240 4.631745 3.697872 33 H 7.418463 7.315523 2.690463 4.966957 4.657378 34 H 2.936970 2.588791 4.475375 2.435083 2.754797 35 H 6.192206 2.679605 4.498736 6.012918 6.305207 36 H 3.745118 5.611346 3.076760 3.328991 4.064992 37 H 2.444163 6.549150 8.099194 5.260829 6.108006 38 H 4.422174 8.038054 9.404328 7.198138 8.111806 39 H 6.774819 9.876339 11.140262 9.474636 10.415058 40 H 7.130254 9.173982 8.990450 9.035208 9.972207 41 H 4.923402 7.132357 6.698660 6.582830 7.508790 42 H 5.270580 6.515617 2.260371 3.356440 3.554399 43 H 4.715336 6.956706 3.797950 2.586327 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613868 6.142417 0.000000 10 N 15.679923 14.229046 13.668374 7.617145 0.000000 11 C 1.355256 1.320838 2.088351 7.811368 15.412429 12 C 1.322247 2.198672 1.340954 7.190832 14.595413 13 C 3.609401 2.432180 1.454941 4.901371 12.349306 14 C 4.488277 2.864726 2.437908 3.775628 11.377412 15 C 4.915808 3.692316 3.264249 3.600461 10.978710 16 C 5.555787 4.181384 4.192859 4.008408 11.112549 17 C 6.123273 5.109964 5.112267 4.808200 11.351779 18 C 6.363372 5.765149 5.467649 5.079975 11.220358 19 C 5.578236 5.239280 4.671286 5.041913 11.450107 20 C 4.687254 4.162607 3.462749 4.531730 11.493367 21 C 5.775288 4.322312 3.753789 2.410081 9.955253 22 C 7.085178 5.388925 5.041846 1.300434 8.874878 23 C 9.194625 7.251486 7.177755 2.308168 7.766590 24 C 9.301623 7.561646 7.250215 1.377877 6.863510 25 C 10.628349 8.973997 8.577691 2.459860 5.388409 26 C 11.808487 10.036457 9.746229 3.743117 4.831443 27 C 13.042383 11.338046 10.981290 4.881179 3.508997 28 C 13.212693 11.681923 11.180690 5.072627 2.595989 29 C 12.179959 10.794244 10.188472 4.225072 3.509227 30 C 10.852218 9.419761 8.846983 2.838726 4.832687 31 C 14.573819 13.090451 12.553253 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564556 16.168060 33 H 2.153096 3.226284 2.128820 7.333999 14.511113 34 H 5.897472 4.200858 4.476125 4.095725 11.190757 35 H 7.401838 6.848999 6.548154 5.492709 10.938548 36 H 6.015829 4.868339 4.027370 2.570673 9.722531 37 H 10.054391 8.028764 8.069385 3.351701 7.732262 38 H 11.851400 9.951268 9.797031 4.099497 5.634627 39 H 13.955146 12.179239 11.887878 5.847123 3.488652 40 H 12.498369 11.270013 10.563660 4.858488 3.489133 41 H 10.072588 8.790480 8.116081 2.463602 5.650710 42 H 3.932006 3.305299 2.070184 4.945768 12.132664 43 H 4.146392 2.796531 2.086435 5.127397 12.455935 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058652 3.622934 1.516485 0.000000 15 C 4.630118 4.123104 2.682685 1.560916 0.000000 16 C 5.026385 5.057846 3.890887 2.586394 1.481512 17 C 5.718698 5.738914 4.980605 3.820033 2.454176 18 C 6.263338 5.854222 5.294639 4.365500 2.817862 19 C 5.706713 4.907821 4.480990 3.867424 2.423210 20 C 4.783572 3.852562 3.153213 2.665953 1.471819 21 C 5.471942 4.789798 2.596758 1.469773 1.577298 22 C 6.610772 6.175803 3.881188 2.616044 2.671871 23 C 8.507165 8.406344 6.082105 4.783923 4.869879 24 C 8.797501 8.378409 6.036754 4.829445 4.723216 25 C 10.196536 9.648347 7.316220 6.184790 5.964128 26 C 11.282959 10.874052 8.501273 7.331741 7.179613 27 C 12.574825 12.065573 9.705636 8.582985 8.358268 28 C 12.881606 12.164921 9.877406 8.846294 8.505720 29 C 11.952925 11.092604 8.887637 7.932424 7.518637 30 C 10.587770 9.787932 7.557971 6.561076 6.185837 31 C 14.280588 13.503617 11.239734 10.244319 9.867755 32 H 1.080353 3.137429 4.463951 4.873968 5.392512 33 H 3.152731 1.080371 2.872463 4.071842 4.445270 34 H 5.138952 5.500011 4.171091 2.766598 2.224218 35 H 7.325788 6.901742 6.326229 5.358699 3.800649 36 H 5.939823 4.879372 2.758617 2.181506 2.210485 37 H 9.279988 9.329170 7.023201 5.722596 5.843355 38 H 11.212623 10.992102 8.604681 7.386553 7.348217 39 H 13.428727 13.007935 10.624394 9.478410 9.295547 40 H 12.381697 11.370599 9.270336 8.414707 7.923676 41 H 9.910423 8.972905 6.840030 5.934810 5.484624 42 H 4.145069 2.665483 1.087028 2.177605 2.912045 43 H 3.901834 3.166309 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635674 3.734948 4.063661 3.638046 2.650379 22 C 3.088528 4.138901 4.660737 4.591243 3.875166 23 C 4.716126 5.576569 6.321872 6.624569 6.135224 24 C 4.820701 5.567648 6.005737 6.185731 5.770130 25 C 6.076170 6.647977 6.898084 7.102382 6.836055 26 C 7.139500 7.692719 8.056716 8.377140 8.136035 27 C 8.347862 8.798082 9.028839 9.348896 9.199381 28 C 8.633249 8.990232 8.995383 9.219047 9.149622 29 C 7.788615 8.125538 7.983930 8.087021 8.024956 30 C 6.478564 6.915830 6.870188 6.947176 6.785885 31 C 9.999261 10.284380 10.206214 10.434046 10.433131 32 H 5.544843 6.156239 6.826790 6.427208 5.617217 33 H 5.554133 6.156213 6.029338 4.912715 3.902667 34 H 1.082994 2.110139 3.400628 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331265 36 H 3.477787 4.390942 4.382290 3.706262 2.727279 37 H 5.538505 6.342315 7.177174 7.585994 7.140540 38 H 7.183627 7.806219 8.354041 8.743949 8.444048 39 H 9.205466 9.653162 9.956010 10.337639 10.192126 40 H 8.291067 8.544075 8.222462 8.238506 8.248252 41 H 5.939702 6.358079 6.163300 6.098022 5.930595 42 H 4.315982 5.255438 5.274543 4.259632 2.958270 43 H 4.670261 5.864392 6.283176 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865865 3.587786 2.539879 1.475229 0.000000 26 C 6.100928 4.723402 3.020292 2.507318 1.401423 27 C 7.285690 5.975246 4.404356 3.778545 2.422140 28 C 7.450704 6.306152 5.207733 4.267539 2.792421 29 C 6.488239 5.517865 4.955811 3.765196 2.422335 30 C 5.126333 4.131478 3.774844 2.485975 1.400777 31 C 8.831503 7.726764 6.621543 5.705484 4.230377 32 H 6.297343 7.325366 9.051904 9.463125 10.891668 33 H 5.004935 6.456867 8.791495 8.601566 9.775757 34 H 2.958416 3.054210 4.257354 4.664298 6.007846 35 H 4.882087 5.286707 6.702712 6.299684 7.006735 36 H 1.085501 2.132713 4.487613 3.914827 4.949146 37 H 4.931509 3.482867 1.080120 2.213081 2.945971 38 H 6.298345 4.843672 2.718533 2.735323 2.162843 39 H 8.231124 6.870142 5.065360 4.654249 3.406313 40 H 6.949305 6.155232 5.899448 4.635147 3.406690 41 H 4.468807 3.732998 4.043215 2.677204 2.147321 42 H 2.751395 4.143586 6.476994 6.201788 7.348583 43 H 3.087647 4.117418 6.093169 6.141828 7.421096 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407698 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722566 32 H 11.915062 13.234417 13.614930 12.740933 11.365933 33 H 11.059583 12.181607 12.161569 11.015647 9.766400 34 H 6.925130 8.204923 8.662619 7.960938 6.634095 35 H 8.108595 8.964610 8.854920 7.867212 6.880908 36 H 6.273155 7.337262 7.316504 6.226942 4.935245 37 H 2.908846 4.244470 5.283958 5.315366 4.317358 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408909 3.874886 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615782 9.730607 9.748905 8.657732 7.388381 43 H 8.523979 9.739838 9.983889 9.069988 7.752944 31 32 33 34 35 31 C 0.000000 32 H 15.027341 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058723 5.528128 6.131044 0.000000 35 H 9.979445 7.856299 7.020202 4.186050 0.000000 36 H 8.635675 6.862995 4.858759 3.969435 5.130718 37 H 6.626217 9.746397 9.768482 4.951868 7.500213 38 H 4.586266 11.770368 11.275402 6.808342 8.466014 39 H 2.674212 14.048082 13.162877 8.981869 9.871849 40 H 2.674195 13.215026 11.195890 8.583493 8.043980 41 H 4.599858 10.737644 8.880277 6.245796 6.217597 42 H 11.057525 5.194270 2.568163 4.799990 6.248257 43 H 11.346370 4.809667 3.514620 4.755881 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560202 0.000000 38 H 6.626571 2.240953 0.000000 39 H 8.338443 4.694442 2.459311 0.000000 40 H 6.546063 6.338448 4.959184 4.301993 0.000000 41 H 4.126884 4.792769 4.296607 4.958211 2.482294 42 H 2.485799 7.482421 8.850249 10.701441 8.920564 43 H 3.242058 6.968840 8.560691 10.613314 9.504320 41 42 43 41 H 0.000000 42 H 6.565345 0.000000 43 H 7.117714 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277835 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4055813131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000142 0.000103 -0.000068 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2296 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2532 895. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000114 -0.000000151 -0.000001055 2 9 0.000000187 0.000001417 -0.000000099 3 9 0.000000213 0.000001268 0.000000995 4 8 0.000000124 0.000000917 -0.000000923 5 1 0.000000123 0.000001258 -0.000000826 6 7 0.000000378 0.000002602 0.000000184 7 7 0.000000246 0.000001774 -0.000000514 8 7 0.000000151 0.000001673 -0.000000110 9 7 -0.000000179 -0.000000747 -0.000000164 10 7 -0.000000515 -0.000003651 0.000000626 11 6 0.000000318 0.000002387 -0.000000303 12 6 0.000000423 0.000001998 0.000000423 13 6 0.000000124 0.000000920 0.000000082 14 6 0.000000173 0.000000709 -0.000000275 15 6 0.000000163 0.000000834 0.000000245 16 6 0.000000094 0.000001127 -0.000000075 17 6 0.000000267 0.000001318 0.000000205 18 6 0.000000202 0.000001169 0.000000853 19 6 0.000000168 0.000001251 0.000001000 20 6 0.000000370 0.000001121 0.000000919 21 6 0.000000006 0.000000261 -0.000000041 22 6 0.000000023 -0.000000217 -0.000000231 23 6 -0.000000107 -0.000000788 -0.000001069 24 6 -0.000000185 -0.000001052 -0.000000375 25 6 -0.000000252 -0.000001572 -0.000000185 26 6 -0.000000302 -0.000001951 -0.000000585 27 6 -0.000000382 -0.000002545 -0.000000329 28 6 -0.000000377 -0.000002687 0.000000145 29 6 -0.000000338 -0.000002287 0.000000672 30 6 -0.000000298 -0.000001802 0.000000383 31 6 -0.000000501 -0.000003268 0.000000508 32 1 0.000000376 0.000002811 -0.000000709 33 1 0.000000321 0.000001863 0.000000805 34 1 0.000000112 0.000000992 -0.000000586 35 1 0.000000295 0.000001092 0.000001103 36 1 0.000000032 0.000000077 0.000000440 37 1 -0.000000244 -0.000000989 -0.000001365 38 1 -0.000000427 -0.000001953 -0.000001048 39 1 -0.000000508 -0.000002848 -0.000000710 40 1 -0.000000272 -0.000002404 0.000001102 41 1 -0.000000177 -0.000001465 0.000000742 42 1 0.000000163 0.000000801 0.000000463 43 1 0.000000125 0.000000738 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000042 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 128 129 130 145 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 221 DE= 1.32D-11 DEPred=-1.30D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00007 0.00037 0.00196 0.00306 0.00593 Eigenvalues --- 0.00942 0.01108 0.01303 0.01467 0.01669 Eigenvalues --- 0.01739 0.01795 0.01849 0.01926 0.02042 Eigenvalues --- 0.02071 0.02129 0.02136 0.02159 0.02168 Eigenvalues --- 0.02199 0.02205 0.02247 0.02298 0.02338 Eigenvalues --- 0.02505 0.02624 0.02856 0.02917 0.03159 Eigenvalues --- 0.03369 0.03503 0.03905 0.04980 0.05439 Eigenvalues --- 0.05656 0.05922 0.06362 0.06722 0.07032 Eigenvalues --- 0.07350 0.07817 0.09027 0.09752 0.11953 Eigenvalues --- 0.12551 0.12723 0.13972 0.14393 0.15120 Eigenvalues --- 0.15135 0.15550 0.15666 0.15932 0.16002 Eigenvalues --- 0.16067 0.16779 0.17761 0.18949 0.20083 Eigenvalues --- 0.20963 0.21738 0.22217 0.22450 0.22776 Eigenvalues --- 0.23618 0.24237 0.24677 0.24817 0.25023 Eigenvalues --- 0.25602 0.25692 0.27295 0.27762 0.28470 Eigenvalues --- 0.29629 0.30162 0.30923 0.31400 0.31885 Eigenvalues --- 0.32577 0.33373 0.34156 0.34416 0.34650 Eigenvalues --- 0.35035 0.35157 0.35221 0.35421 0.35463 Eigenvalues --- 0.35491 0.35702 0.35861 0.35944 0.36146 Eigenvalues --- 0.36220 0.36810 0.37512 0.40798 0.41385 Eigenvalues --- 0.42462 0.42604 0.44096 0.45546 0.46128 Eigenvalues --- 0.46823 0.47751 0.47822 0.48858 0.49423 Eigenvalues --- 0.50299 0.50451 0.51757 0.52600 0.52643 Eigenvalues --- 0.54644 0.55855 0.56361 0.60889 0.63028 Eigenvalues --- 0.64449 0.67105 1.29200 Eigenvalue 1 is 6.93D-05 Eigenvector: D88 D87 D86 D85 D79 1 -0.47001 -0.46478 -0.43904 -0.43380 -0.15975 D77 D75 D80 D78 D76 1 -0.14893 -0.14499 -0.11116 -0.10033 -0.09639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.53233567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46921 0.53079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 0.00000 0.00000 -0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 0.00000 0.00000 0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 0.00000 0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 -0.00000 -0.00000 0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71734 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 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 0.00000 -0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99860 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 0.00000 1.88819 A17 1.90415 0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 0.00000 2.00580 A23 2.00202 0.00000 0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 -0.00000 -0.00000 -0.00000 2.11736 A25 2.10852 0.00000 0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 0.00000 -0.00000 0.00000 0.00000 2.14730 A28 1.94753 -0.00000 0.00000 -0.00000 -0.00000 1.94753 A29 2.07651 -0.00000 -0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 0.00000 0.00000 0.00000 0.00000 2.10660 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 0.00000 -0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 0.00000 0.00000 -0.00000 -0.00000 2.01753 A38 2.06528 0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15339 -0.00000 -0.00000 0.00000 0.00000 2.15340 A41 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 A42 2.12901 0.00000 -0.00000 -0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08499 A44 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 0.00000 0.00000 2.03214 A46 2.12844 -0.00000 -0.00000 -0.00000 -0.00000 2.12844 A47 1.93510 0.00000 -0.00000 0.00000 0.00000 1.93510 A48 1.94950 0.00000 0.00000 -0.00000 0.00000 1.94950 A49 1.99286 0.00000 -0.00000 0.00000 -0.00000 1.99286 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A54 2.25103 -0.00000 0.00000 -0.00000 0.00000 2.25103 A55 1.99650 -0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 0.00000 -0.00000 0.00000 -0.00000 2.07839 A57 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A58 2.11658 -0.00000 0.00000 0.00000 0.00000 2.11659 A59 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A63 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 -0.00000 0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 -0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 -0.00000 -0.00000 2.07832 A75 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A76 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 A77 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D2 3.13765 0.00000 0.00000 -0.00000 -0.00000 3.13765 D3 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D4 3.13170 -0.00000 0.00001 0.00000 0.00001 3.13171 D5 -0.89805 0.00000 0.00000 0.00000 0.00001 -0.89804 D6 1.64438 0.00000 0.00000 0.00001 0.00001 1.64439 D7 2.86393 -0.00000 0.00000 0.00001 0.00001 2.86394 D8 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D9 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00551 -0.00000 -0.00000 0.00000 0.00000 0.00551 D11 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D13 3.13373 -0.00000 -0.00000 0.00000 0.00000 3.13373 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 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D17 3.13426 -0.00000 -0.00000 0.00000 0.00000 3.13427 D18 -3.13699 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.86412 D37 2.91928 0.00000 0.00000 -0.00000 -0.00000 2.91927 D38 1.61520 0.00000 0.00000 -0.00000 -0.00000 1.61520 D39 -0.03992 0.00000 0.00000 0.00000 0.00000 -0.03992 D40 -2.56012 0.00000 0.00000 0.00000 0.00000 -2.56011 D41 2.45096 0.00000 -0.00000 0.00000 0.00000 2.45097 D42 -0.06924 0.00000 0.00000 0.00000 0.00000 -0.06923 D43 0.07405 -0.00000 -0.00000 -0.00000 -0.00000 0.07405 D44 2.66946 0.00000 0.00000 -0.00000 -0.00000 2.66946 D45 -2.39735 -0.00000 -0.00000 -0.00000 -0.00000 -2.39736 D46 0.19805 0.00000 -0.00000 -0.00000 -0.00000 0.19805 D47 -2.87008 -0.00000 0.00000 -0.00000 0.00000 -2.87008 D48 0.28659 -0.00000 0.00000 -0.00000 0.00000 0.28660 D49 -0.28107 0.00000 0.00000 -0.00000 -0.00000 -0.28107 D50 2.87561 0.00000 0.00000 -0.00000 0.00000 2.87561 D51 2.29942 -0.00000 0.00000 -0.00000 0.00000 2.29942 D52 -0.82709 -0.00000 0.00000 0.00000 0.00000 -0.82709 D53 0.06214 0.00000 -0.00000 0.00000 0.00000 0.06214 D54 3.06654 -0.00000 -0.00000 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-0.00001 0.01173 D91 0.00482 -0.00000 -0.00001 -0.00000 -0.00001 0.00481 D92 -3.13117 -0.00000 -0.00001 -0.00000 -0.00001 -3.13118 D93 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D94 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00374 0.00000 0.00001 0.00000 0.00001 -0.00374 D96 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13896 D97 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D99 3.13361 0.00000 0.00001 0.00000 0.00001 3.13362 D100 -0.00530 0.00000 0.00001 0.00000 0.00001 -0.00529 D101 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13789 0.00000 0.00000 0.00000 0.00001 3.13790 D104 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D105 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D109 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.512815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647479 5.300809 7.297095 2 9 0 -1.111880 7.920070 3.842938 3 9 0 3.888200 9.620394 3.883485 4 8 0 3.115690 5.624548 4.903906 5 1 0 3.257671 5.387607 3.965788 6 7 0 5.256055 7.457558 0.950131 7 7 0 4.349640 6.053481 2.457979 8 7 0 4.951279 7.088904 3.082042 9 7 0 2.054264 7.542765 8.479322 10 7 0 -0.391457 9.413748 15.446298 11 6 0 4.555653 6.320504 1.180923 12 6 0 5.483213 7.915215 2.169674 13 6 0 4.939653 7.174052 4.534443 14 6 0 3.539998 6.927139 5.063334 15 6 0 2.419444 8.005261 4.927424 16 6 0 1.063668 7.508753 4.595415 17 6 0 0.117014 8.359246 4.155091 18 6 0 0.345148 9.790634 4.256535 19 6 0 1.632682 10.179564 4.202607 20 6 0 2.658409 9.344314 4.365209 21 6 0 3.075595 7.577939 6.296631 22 6 0 2.296455 6.917841 7.364898 23 6 0 1.009594 5.522440 8.872504 24 6 0 1.323944 6.765017 9.351267 25 6 0 0.953301 7.318417 10.667577 26 6 0 0.295473 6.536263 11.626475 27 6 0 -0.053604 7.070286 12.856490 28 6 0 0.257489 8.404903 13.144070 29 6 0 0.917650 9.195970 12.197686 30 6 0 1.261062 8.651219 10.969403 31 6 0 -0.102010 8.963675 14.419316 32 1 0 4.187648 5.673169 0.398177 33 1 0 6.010841 8.819146 2.437477 34 1 0 0.834821 6.457916 4.722882 35 1 0 -0.486469 10.426428 4.555200 36 1 0 3.702654 8.372129 6.689532 37 1 0 0.445862 4.733591 9.348510 38 1 0 0.055914 5.499292 11.418160 39 1 0 -0.562202 6.461528 13.595368 40 1 0 1.156281 10.228404 12.427211 41 1 0 1.771805 9.254456 10.228498 42 1 0 5.325957 8.149108 4.820215 43 1 0 5.585114 6.392295 4.943813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138657 0.000000 3 F 5.944105 5.281434 0.000000 4 O 2.826270 4.926197 4.195809 0.000000 5 H 3.701062 5.051875 4.280284 0.977940 0.000000 6 N 7.612972 7.009483 3.892744 4.855248 4.168025 7 N 5.593321 5.935526 3.868832 2.772937 1.977189 8 N 5.646154 6.166984 2.860225 2.972023 2.558072 9 N 2.567002 5.626978 5.366711 4.194017 5.144403 10 N 9.353237 11.721265 12.331132 11.738831 12.701499 11 C 6.848709 6.462652 4.317245 4.051969 3.211001 12 C 6.916533 6.804050 2.896351 4.281162 3.816788 13 C 4.688251 6.136430 2.741147 2.421634 2.518694 14 C 3.349070 4.910728 2.960896 1.379202 1.911669 15 C 3.677680 3.695080 2.419857 2.480546 2.911956 16 C 3.537644 2.338464 3.597757 2.802889 3.115981 17 C 4.644195 1.341826 3.985738 4.126905 4.327840 18 C 5.576702 2.406866 3.566703 5.044925 5.287152 19 C 5.777398 3.573136 2.345607 4.841415 5.065523 20 C 5.095868 4.064027 1.349320 3.786285 4.021714 21 C 2.868059 4.865450 3.264234 2.399380 3.203676 22 C 1.743720 5.002540 4.685902 2.898315 3.849611 23 C 1.714039 5.962031 7.068940 4.493977 5.398879 24 C 2.543266 6.132623 6.680211 4.928492 5.885571 25 C 3.989082 7.155603 7.741876 6.384749 7.345211 26 C 4.700829 8.029882 9.075982 7.346957 8.293380 27 C 6.077138 9.115162 10.126978 8.682060 9.635379 28 C 6.764213 9.413887 10.020874 9.154232 10.116621 29 C 6.302438 8.691876 8.839131 8.413421 9.367149 30 C 4.986021 7.546650 7.619146 7.027846 7.980491 31 C 8.197764 10.675613 11.285247 10.585196 11.547812 32 H 7.361127 6.708200 5.274241 4.631745 3.697872 33 H 7.418457 7.315519 2.690454 4.966954 4.657375 34 H 2.936986 2.588791 4.475374 2.435084 2.754805 35 H 6.192229 2.679606 4.498735 6.012919 6.305213 36 H 3.745115 5.611345 3.076767 3.328992 4.064993 37 H 2.444161 6.549162 8.099199 5.260825 6.108003 38 H 4.422177 8.037903 9.404320 7.198154 8.111817 39 H 6.774821 9.876203 11.140251 9.474647 10.415064 40 H 7.130257 9.174023 8.990457 9.035202 9.972203 41 H 4.923404 7.132433 6.698674 6.582821 7.508786 42 H 5.270573 6.515617 2.260374 3.356440 3.554398 43 H 4.715321 6.956706 3.797951 2.586327 2.717154 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182143 6.613871 6.142420 0.000000 10 N 15.679922 14.229049 13.668378 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811370 15.412429 12 C 1.322247 2.198672 1.340954 7.190833 14.595414 13 C 3.609401 2.432179 1.454941 4.901377 12.349314 14 C 4.488278 2.864729 2.437909 3.775630 11.377413 15 C 4.915812 3.692325 3.264251 3.600450 10.978693 16 C 5.555793 4.181395 4.192862 4.008387 11.112518 17 C 6.123280 5.109977 5.112271 4.808175 11.351735 18 C 6.363377 5.765161 5.467652 5.079953 11.220313 19 C 5.578239 5.239289 4.671287 5.041898 11.450075 20 C 4.687257 4.162616 3.462751 4.531721 11.493348 21 C 5.775290 4.322316 3.753789 2.410082 9.955252 22 C 7.085180 5.388928 5.041846 1.300434 8.874878 23 C 9.194624 7.251486 7.177754 2.308168 7.766595 24 C 9.301624 7.561649 7.250217 1.377877 6.863511 25 C 10.628350 8.974001 8.577695 2.459860 5.388410 26 C 11.808492 10.036467 9.746244 3.743121 4.831444 27 C 13.042387 11.338055 10.981304 4.881182 3.508998 28 C 13.212694 11.681927 11.180694 5.072627 2.595989 29 C 12.179956 10.794243 10.188467 4.225069 3.509227 30 C 10.852217 9.419761 8.846976 2.838722 4.832687 31 C 14.573819 13.090455 12.553258 6.477038 1.158032 32 H 2.151787 2.100872 3.128988 8.564557 16.168058 33 H 2.153096 3.226284 2.128819 7.333999 14.511113 34 H 5.897478 4.200869 4.476128 4.095703 11.190727 35 H 7.401844 6.849011 6.548157 5.492683 10.938490 36 H 6.015831 4.868343 4.027371 2.570678 9.722534 37 H 10.054389 8.028762 8.069381 3.351701 7.732270 38 H 11.851410 9.951284 9.797058 4.099506 5.634626 39 H 13.955151 12.179250 11.887898 5.847127 3.488654 40 H 12.498364 11.270010 10.563648 4.858483 3.489133 41 H 10.072584 8.790475 8.116065 2.463592 5.650709 42 H 3.932007 3.305299 2.070184 4.945776 12.132674 43 H 4.146392 2.796527 2.086434 5.127408 12.455953 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058654 3.622933 1.516485 0.000000 15 C 4.630126 4.123103 2.682685 1.560917 0.000000 16 C 5.026395 5.057847 3.890887 2.586394 1.481512 17 C 5.718711 5.738914 4.980606 3.820033 2.454177 18 C 6.263349 5.854221 5.294640 4.365501 2.817863 19 C 5.706721 4.907819 4.480990 3.867424 2.423210 20 C 4.783579 3.852560 3.153213 2.665954 1.471819 21 C 5.471945 4.789798 2.596757 1.469773 1.577297 22 C 6.610774 6.175803 3.881188 2.616044 2.671869 23 C 8.507165 8.406341 6.082102 4.783921 4.869880 24 C 8.797502 8.378410 6.036759 4.829446 4.723209 25 C 10.196537 9.648349 7.316228 6.184791 5.964116 26 C 11.282962 10.874063 8.501300 7.331749 7.179588 27 C 12.574827 12.065583 9.705661 8.582992 8.358243 28 C 12.881607 12.164923 9.877415 8.846295 8.505705 29 C 11.952925 11.092598 8.887630 7.932420 7.518635 30 C 10.587771 9.787926 7.557960 6.561071 6.185839 31 C 14.280589 13.503619 11.239744 10.244321 9.867740 32 H 1.080353 3.137429 4.463951 4.873970 5.392521 33 H 3.152730 1.080371 2.872463 4.071840 4.445265 34 H 5.138963 5.500012 4.171091 2.766597 2.224217 35 H 7.325800 6.901741 6.326229 5.358699 3.800648 36 H 5.939827 4.879373 2.758616 2.181507 2.210485 37 H 9.279986 9.329165 7.023194 5.722593 5.843360 38 H 11.212629 10.992123 8.604725 7.386569 7.348184 39 H 13.428729 13.007949 10.624428 9.478420 9.295514 40 H 12.381696 11.370587 9.270316 8.414698 7.923682 41 H 9.910423 8.972891 6.840001 5.934799 5.484643 42 H 4.145069 2.665484 1.087028 2.177605 2.912045 43 H 3.901831 3.166310 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635673 3.734947 4.063663 3.638047 2.650380 22 C 3.088523 4.138897 4.660736 4.591243 3.875166 23 C 4.716126 5.576571 6.321878 6.624574 6.135227 24 C 4.820685 5.567628 6.005721 6.185721 5.770125 25 C 6.076147 6.647945 6.898055 7.102363 6.836044 26 C 7.139444 7.692639 8.056638 8.377087 8.136006 27 C 8.347808 8.798004 9.028760 9.348843 9.199351 28 C 8.633221 8.990192 8.995344 9.219021 9.149607 29 C 7.788616 8.125544 7.983938 8.087028 8.024957 30 C 6.478573 6.915847 6.870208 6.947191 6.785892 31 C 9.999231 10.284339 10.206171 10.434016 10.433114 32 H 5.544856 6.156255 6.826804 6.427218 5.617225 33 H 5.554129 6.156208 6.029332 4.912707 3.902660 34 H 1.082994 2.110139 3.400628 3.841605 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477786 4.390942 4.382292 3.706266 2.727283 37 H 5.538512 6.342327 7.177189 7.586006 7.140547 38 H 7.183547 7.806103 8.353930 8.743876 8.444009 39 H 9.205394 9.653057 9.955905 10.337567 10.192087 40 H 8.291086 8.544109 8.222501 8.238535 8.248265 41 H 5.939744 6.358145 6.163374 6.098078 5.930624 42 H 4.315981 5.255438 5.274543 4.259632 2.958270 43 H 4.670261 5.864392 6.283177 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216933 1.368221 0.000000 25 C 4.865866 3.587787 2.539880 1.475229 0.000000 26 C 6.100934 4.723406 3.020291 2.507320 1.401423 27 C 7.285694 5.975249 4.404357 3.778547 2.422141 28 C 7.450705 6.306152 5.207737 4.267541 2.792422 29 C 6.488235 5.517863 4.955816 3.765197 2.422335 30 C 5.126329 4.131476 3.774848 2.485975 1.400777 31 C 8.831503 7.726764 6.621547 5.705485 4.230378 32 H 6.297347 7.325369 9.051904 9.463126 10.891668 33 H 5.004931 6.456865 8.791491 8.601566 9.775758 34 H 2.958412 3.054203 4.257350 4.664279 6.007821 35 H 4.882086 5.286705 6.702717 6.299665 7.006698 36 H 1.085501 2.132714 4.487612 3.914831 4.949151 37 H 4.931508 3.482866 1.080120 2.213081 2.945973 38 H 6.298357 4.843680 2.718530 2.735326 2.162844 39 H 8.231130 6.870146 5.065360 4.654251 3.406313 40 H 6.949298 6.155228 5.899454 4.635148 3.406690 41 H 4.468798 3.732993 4.043220 2.677204 2.147321 42 H 2.751394 4.143587 6.476992 6.201794 7.348593 43 H 3.087646 4.117418 6.093164 6.141835 7.421110 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722566 32 H 11.915059 13.234414 13.614929 12.740935 11.365936 33 H 11.059596 12.181619 12.161570 11.015638 9.766389 34 H 6.925073 8.204869 8.662591 7.960936 6.634100 35 H 8.108498 8.964511 8.854870 7.867221 6.880932 36 H 6.273172 7.337277 7.316508 6.226935 4.935236 37 H 2.908843 4.244471 5.283965 5.315375 4.317366 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615812 9.730634 9.748916 8.657723 7.388369 43 H 8.524024 9.739880 9.983906 9.069977 7.752928 31 32 33 34 35 31 C 0.000000 32 H 15.027340 0.000000 33 H 13.451851 4.168926 0.000000 34 H 10.058694 5.528141 6.131041 0.000000 35 H 9.979390 7.856315 7.020195 4.186050 0.000000 36 H 8.635679 6.862999 4.858758 3.969432 5.130718 37 H 6.626224 9.746396 9.768476 4.951871 7.500230 38 H 4.586265 11.770365 11.275427 6.808261 8.465877 39 H 2.674211 14.048076 13.162895 8.981799 9.871718 40 H 2.674195 13.215030 11.195872 8.583508 8.044028 41 H 4.599858 10.737650 8.880255 6.245830 6.217687 42 H 11.057535 5.194270 2.568162 4.799989 6.248256 43 H 11.346388 4.809664 3.514622 4.755880 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626600 2.240939 0.000000 39 H 8.338463 4.694440 2.459309 0.000000 40 H 6.546047 6.338460 4.959183 4.301992 0.000000 41 H 4.126858 4.792779 4.296608 4.958211 2.482294 42 H 2.485799 7.482415 8.850297 10.701479 8.920541 43 H 3.242056 6.968828 8.560764 10.613373 9.504290 41 42 43 41 H 0.000000 42 H 6.565312 0.000000 43 H 7.117667 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277839 0.0637785 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4056560227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000089 -0.000061 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3225 327. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 0.000000002 -0.000000044 -0.000001102 2 9 0.000000256 0.000001460 -0.000000123 3 9 0.000000358 0.000001258 0.000001072 4 8 -0.000000020 0.000000839 -0.000000646 5 1 0.000000121 0.000001269 -0.000001121 6 7 0.000000208 0.000002490 0.000000461 7 7 0.000000250 0.000001917 -0.000000490 8 7 0.000000182 0.000001720 -0.000000082 9 7 0.000000013 -0.000000837 0.000000068 10 7 -0.000000549 -0.000003738 0.000000611 11 6 0.000000164 0.000002203 -0.000000642 12 6 0.000000646 0.000002125 0.000000674 13 6 0.000000242 0.000000941 0.000000008 14 6 0.000000400 0.000001086 -0.000000336 15 6 -0.000000035 0.000000496 0.000000112 16 6 0.000000118 0.000001004 -0.000000025 17 6 0.000000172 0.000001471 0.000000261 18 6 0.000000280 0.000000903 0.000000945 19 6 0.000000218 0.000001151 0.000001152 20 6 0.000000282 0.000001329 0.000000634 21 6 -0.000000159 0.000000185 0.000000225 22 6 -0.000000060 -0.000000177 -0.000000415 23 6 -0.000000277 -0.000000763 -0.000000839 24 6 -0.000000275 -0.000000996 -0.000000527 25 6 -0.000000313 -0.000001694 -0.000000182 26 6 -0.000000326 -0.000001964 -0.000000577 27 6 -0.000000372 -0.000002594 -0.000000520 28 6 -0.000000446 -0.000002665 0.000000283 29 6 -0.000000348 -0.000002338 0.000000531 30 6 -0.000000232 -0.000001691 0.000000496 31 6 -0.000000380 -0.000003119 0.000000447 32 1 0.000000428 0.000002758 -0.000000775 33 1 0.000000294 0.000001862 0.000000724 34 1 0.000000129 0.000001011 -0.000000560 35 1 0.000000242 0.000001184 0.000001034 36 1 0.000000066 0.000000086 0.000000361 37 1 -0.000000277 -0.000001067 -0.000001384 38 1 -0.000000325 -0.000001958 -0.000001076 39 1 -0.000000510 -0.000002890 -0.000000654 40 1 -0.000000279 -0.000002367 0.000001094 41 1 -0.000000173 -0.000001415 0.000000714 42 1 0.000000124 0.000000814 0.000000448 43 1 0.000000161 0.000000756 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000075 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 128 129 130 145 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 222 DE= 5.00D-12 DEPred=-1.51D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00012 0.00115 0.00202 0.00245 0.00596 Eigenvalues --- 0.00946 0.01095 0.01203 0.01493 0.01720 Eigenvalues --- 0.01729 0.01818 0.01845 0.01967 0.02015 Eigenvalues --- 0.02065 0.02086 0.02130 0.02152 0.02177 Eigenvalues --- 0.02203 0.02246 0.02272 0.02320 0.02361 Eigenvalues --- 0.02503 0.02666 0.02754 0.02860 0.02978 Eigenvalues --- 0.03256 0.03385 0.03776 0.05016 0.05279 Eigenvalues --- 0.05674 0.05859 0.06226 0.06618 0.07033 Eigenvalues --- 0.07177 0.07803 0.08968 0.09348 0.11655 Eigenvalues --- 0.12768 0.13340 0.13964 0.14312 0.15024 Eigenvalues --- 0.15138 0.15500 0.15677 0.15968 0.16004 Eigenvalues --- 0.16064 0.17470 0.17622 0.18952 0.20122 Eigenvalues --- 0.21368 0.21811 0.22199 0.22313 0.22704 Eigenvalues --- 0.23627 0.24097 0.24462 0.24790 0.24986 Eigenvalues --- 0.25518 0.25662 0.27089 0.27774 0.29156 Eigenvalues --- 0.29390 0.30697 0.30878 0.31468 0.31654 Eigenvalues --- 0.32241 0.33501 0.34089 0.34254 0.34875 Eigenvalues --- 0.35031 0.35144 0.35203 0.35387 0.35426 Eigenvalues --- 0.35485 0.35672 0.35833 0.35925 0.36100 Eigenvalues --- 0.36363 0.36829 0.37637 0.40002 0.41648 Eigenvalues --- 0.42481 0.42834 0.43601 0.44862 0.45647 Eigenvalues --- 0.46386 0.47562 0.48253 0.49115 0.49282 Eigenvalues --- 0.50092 0.50551 0.51959 0.52086 0.52872 Eigenvalues --- 0.54447 0.55839 0.56254 0.61639 0.62508 Eigenvalues --- 0.64271 0.67252 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.23285247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44137 0.55863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 0.00000 2.94971 R22 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 0.00000 0.00000 2.51852 R32 2.79269 -0.00000 -0.00000 0.00000 -0.00000 2.79269 R33 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64708 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 -0.00000 -0.00000 -0.00000 -0.00000 2.71734 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 -0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99860 -0.00000 -0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 0.00000 2.00202 A24 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 -0.00000 -0.00000 2.10852 A26 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00000 2.14730 A28 1.94753 0.00000 0.00000 0.00000 0.00000 1.94753 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.10660 -0.00000 -0.00000 0.00000 -0.00000 2.10660 A31 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A32 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 -0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 0.00000 0.00000 0.00000 0.00000 2.01753 A38 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 2.15340 0.00000 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2.11658 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A63 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A64 2.08711 0.00000 -0.00000 -0.00000 -0.00000 2.08711 A65 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A67 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 0.00000 0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A75 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14168 -0.00000 -0.00000 -0.00000 -0.00000 3.14168 A77 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00001 3.13766 D3 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D4 3.13171 -0.00000 -0.00001 -0.00000 -0.00001 3.13170 D5 -0.89804 -0.00000 -0.00000 0.00000 0.00000 -0.89804 D6 1.64439 0.00000 -0.00000 0.00001 0.00000 1.64439 D7 2.86394 -0.00000 -0.00000 0.00001 0.00000 2.86394 D8 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00551 D11 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13134 D12 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D13 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D17 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13426 D18 -3.13699 0.00000 0.00000 0.00000 0.00001 -3.13699 D19 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00011 D20 -0.82766 -0.00000 0.00000 -0.00001 -0.00001 -0.82766 D21 -2.98093 0.00000 0.00000 -0.00001 -0.00001 -2.98094 D22 1.22529 -0.00000 0.00000 -0.00001 -0.00000 1.22528 D23 2.30584 -0.00000 0.00000 -0.00001 -0.00001 2.30583 D24 0.15256 0.00000 0.00000 -0.00001 -0.00001 0.15255 D25 -1.92441 -0.00000 0.00000 -0.00001 -0.00001 -1.92442 D26 -0.00557 -0.00000 -0.00000 -0.00000 -0.00000 -0.00558 D27 -3.13536 -0.00000 -0.00000 -0.00000 -0.00001 -3.13537 D28 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D29 -3.13784 0.00000 0.00000 -0.00000 -0.00000 -3.13784 D30 1.20780 -0.00000 0.00000 -0.00000 -0.00000 1.20780 D31 -1.29199 0.00000 0.00000 -0.00000 -0.00000 -1.29199 D32 -2.59607 -0.00000 0.00000 -0.00000 -0.00000 -2.59607 D33 -2.96639 -0.00000 0.00000 -0.00000 -0.00000 -2.96640 D34 0.81700 -0.00000 0.00000 -0.00000 -0.00000 0.81700 D35 -0.48707 -0.00000 0.00000 -0.00000 -0.00000 -0.48708 D36 -0.86412 -0.00000 0.00000 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0.00000 3.06654 D55 -2.48425 -0.00000 -0.00000 -0.00000 -0.00000 -2.48425 D56 0.52014 -0.00000 0.00000 0.00000 0.00000 0.52014 D57 1.22943 -0.00000 -0.00000 0.00000 -0.00000 1.22943 D58 -2.04937 0.00000 0.00000 0.00000 0.00000 -2.04937 D59 -0.20650 -0.00000 0.00000 -0.00000 -0.00000 -0.20650 D60 -2.55851 -0.00000 -0.00000 -0.00000 -0.00000 -2.55851 D61 2.32194 -0.00000 -0.00000 -0.00000 -0.00000 2.32194 D62 -0.03007 -0.00000 -0.00000 -0.00000 -0.00000 -0.03007 D63 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D64 -0.21001 -0.00000 0.00000 -0.00000 -0.00000 -0.21001 D65 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.02282 D66 2.91640 -0.00000 0.00000 -0.00000 -0.00000 2.91640 D67 -2.83375 0.00000 0.00000 0.00000 0.00000 -2.83375 D68 0.50801 -0.00000 -0.00000 0.00000 0.00000 0.50801 D69 0.50609 0.00000 -0.00000 0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00000 0.00000 -2.43534 D71 -0.27035 -0.00000 0.00000 -0.00000 -0.00000 -0.27035 D72 2.65605 0.00000 0.00000 -0.00000 -0.00000 2.65605 D73 2.74673 0.00000 0.00000 0.00000 0.00000 2.74673 D74 -0.25209 0.00000 -0.00000 0.00000 0.00000 -0.25209 D75 -0.11264 -0.00000 -0.00001 -0.00000 -0.00002 -0.11266 D76 3.01570 0.00000 -0.00001 0.00000 -0.00001 3.01569 D77 1.20692 -0.00000 -0.00001 -0.00000 -0.00001 1.20690 D78 -1.94792 -0.00000 -0.00001 0.00000 -0.00001 -1.94793 D79 -2.72995 -0.00000 -0.00001 -0.00000 -0.00002 -2.72997 D80 0.39840 -0.00000 -0.00001 0.00000 -0.00001 0.39839 D81 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D82 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D83 -3.13254 -0.00000 0.00001 0.00000 0.00001 -3.13253 D84 0.00313 0.00000 0.00000 0.00000 0.00001 0.00314 D85 -3.06057 0.00000 0.00006 0.00000 0.00006 -3.06051 D86 0.08234 0.00000 0.00006 0.00000 0.00006 0.08240 D87 0.08720 0.00000 0.00006 -0.00000 0.00006 0.08726 D88 -3.05307 0.00000 0.00006 -0.00000 0.00006 -3.05302 D89 -3.13547 -0.00000 0.00000 -0.00000 0.00000 -3.13547 D90 0.01173 0.00000 0.00001 -0.00000 0.00001 0.01173 D91 0.00481 0.00000 0.00000 -0.00000 0.00000 0.00481 D92 -3.13118 0.00000 0.00001 -0.00000 0.00001 -3.13117 D93 3.13656 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D94 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D95 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D96 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D97 -0.00245 0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13362 -0.00000 -0.00001 -0.00000 -0.00001 3.13361 D100 -0.00529 -0.00000 -0.00000 -0.00000 -0.00001 -0.00529 D101 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D104 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00213 D105 0.00208 -0.00000 0.00000 -0.00000 0.00000 0.00208 D106 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.902687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647439 5.300822 7.297081 2 9 0 -1.111879 7.920087 3.842932 3 9 0 3.888210 9.620388 3.883490 4 8 0 3.115682 5.624547 4.903901 5 1 0 3.257668 5.387607 3.965781 6 7 0 5.256063 7.457554 0.950138 7 7 0 4.349653 6.053471 2.457982 8 7 0 4.951286 7.088896 3.082047 9 7 0 2.054262 7.542763 8.479322 10 7 0 -0.391433 9.413734 15.446311 11 6 0 4.555668 6.320495 1.180927 12 6 0 5.483218 7.915210 2.169682 13 6 0 4.939653 7.174045 4.534448 14 6 0 3.539995 6.927136 5.063333 15 6 0 2.419444 8.005262 4.927421 16 6 0 1.063667 7.508758 4.595410 17 6 0 0.117018 8.359257 4.155087 18 6 0 0.345157 9.790643 4.256536 19 6 0 1.632693 10.179570 4.202608 20 6 0 2.658416 9.344314 4.365209 21 6 0 3.075590 7.577935 6.296629 22 6 0 2.296443 6.917842 7.364893 23 6 0 1.009555 5.522455 8.872491 24 6 0 1.323927 6.765024 9.351261 25 6 0 0.953295 7.318421 10.667575 26 6 0 0.295516 6.536250 11.626491 27 6 0 -0.053555 7.070269 12.856509 28 6 0 0.257498 8.404898 13.144074 29 6 0 0.917613 9.195982 12.197672 30 6 0 1.261018 8.651235 10.969385 31 6 0 -0.101991 8.963666 14.419325 32 1 0 4.187669 5.673159 0.398178 33 1 0 6.010840 8.819145 2.437485 34 1 0 0.834816 6.457922 4.722874 35 1 0 -0.486457 10.426439 4.555203 36 1 0 3.702653 8.372122 6.689531 37 1 0 0.445803 4.733616 9.348489 38 1 0 0.055994 5.499267 11.418189 39 1 0 -0.562116 6.461498 13.595403 40 1 0 1.156216 10.228425 12.427186 41 1 0 1.771726 9.254485 10.228467 42 1 0 5.325957 8.149100 4.820221 43 1 0 5.585111 6.392287 4.943823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138631 0.000000 3 F 5.944099 5.281435 0.000000 4 O 2.826278 4.926198 4.195806 0.000000 5 H 3.701071 5.051879 4.280280 0.977941 0.000000 6 N 7.612972 7.009485 3.892741 4.855243 4.168017 7 N 5.593328 5.935543 3.868838 2.772937 1.977187 8 N 5.646160 6.166992 2.860226 2.972021 2.558068 9 N 2.567002 5.626982 5.366709 4.194020 5.144407 10 N 9.353234 11.721281 12.331134 11.738833 12.701503 11 C 6.848713 6.462665 4.317249 4.051967 3.210997 12 C 6.916535 6.804049 2.896346 4.281158 3.816782 13 C 4.688259 6.136433 2.741145 2.421633 2.518694 14 C 3.349074 4.910729 2.960894 1.379202 1.911669 15 C 3.677672 3.695079 2.419856 2.480545 2.911956 16 C 3.537626 2.338464 3.597757 2.802888 3.115983 17 C 4.644172 1.341826 3.985739 4.126905 4.327842 18 C 5.576678 2.406865 3.566704 5.044923 5.287152 19 C 5.777383 3.573136 2.345608 4.841415 5.065524 20 C 5.095858 4.064027 1.349320 3.786284 4.021713 21 C 2.868059 4.865449 3.264232 2.399380 3.203676 22 C 1.743720 5.002536 4.685899 2.898319 3.849615 23 C 1.714040 5.962011 7.068935 4.493985 5.398888 24 C 2.543266 6.132618 6.680207 4.928497 5.885577 25 C 3.989081 7.155606 7.741872 6.384752 7.345217 26 C 4.700827 8.029916 9.075981 7.346956 8.293383 27 C 6.077135 9.115197 10.126978 8.682060 9.635382 28 C 6.764211 9.413898 10.020873 9.154235 10.116626 29 C 6.302437 8.691859 8.839128 8.413427 9.367155 30 C 4.986021 7.546625 7.619140 7.027853 7.980497 31 C 8.197761 10.675627 11.285247 10.585199 11.547817 32 H 7.361132 6.708221 5.274249 4.631744 3.697869 33 H 7.418460 7.315511 2.690443 4.966951 4.657371 34 H 2.936968 2.588792 4.475374 2.435084 2.754809 35 H 6.192201 2.679605 4.498736 6.012916 6.305213 36 H 3.745117 5.611344 3.076762 3.328991 4.064992 37 H 2.444162 6.549132 8.099193 5.260835 6.108014 38 H 4.422172 8.037961 9.404319 7.198148 8.111816 39 H 6.774818 9.876255 11.140253 9.474645 10.415066 40 H 7.130256 9.173990 8.990453 9.035211 9.972211 41 H 4.923405 7.132380 6.698665 6.582831 7.508794 42 H 5.270581 6.515617 2.260370 3.356439 3.554396 43 H 4.715335 6.956709 3.797949 2.586329 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350380 0.000000 9 N 8.182139 6.613875 6.142419 0.000000 10 N 15.679919 14.229053 13.668377 7.617145 0.000000 11 C 1.355256 1.320838 2.088352 7.811372 15.412434 12 C 1.322246 2.198672 1.340954 7.190828 14.595409 13 C 3.609400 2.432180 1.454941 4.901373 12.349309 14 C 4.488274 2.864732 2.437909 3.775630 11.377413 15 C 4.915809 3.692334 3.264254 3.600453 10.978700 16 C 5.555791 4.181407 4.192866 4.008392 11.112529 17 C 6.123279 5.109992 5.112277 4.808179 11.351748 18 C 6.363377 5.765175 5.467657 5.079953 11.220325 19 C 5.578238 5.239302 4.671293 5.041900 11.450085 20 C 4.687254 4.162625 3.462754 4.531722 11.493355 21 C 5.775286 4.322319 3.753789 2.410082 9.955254 22 C 7.085177 5.388932 5.041847 1.300434 8.874878 23 C 9.194624 7.251494 7.177759 2.308168 7.766590 24 C 9.301621 7.561654 7.250218 1.377877 6.863510 25 C 10.628346 8.974005 8.577694 2.459860 5.388409 26 C 11.808486 10.036467 9.746237 3.743118 4.831442 27 C 13.042381 11.338055 10.981297 4.881180 3.508997 28 C 13.212690 11.681931 11.180692 5.072627 2.595989 29 C 12.179955 10.794250 10.188471 4.225072 3.509227 30 C 10.852215 9.419768 8.846981 2.838725 4.832687 31 C 14.573816 13.090458 12.553256 6.477038 1.158032 32 H 2.151787 2.100873 3.128990 8.564562 16.168067 33 H 2.153095 3.226285 2.128820 7.333993 14.511106 34 H 5.897476 4.200880 4.476132 4.095708 11.190738 35 H 7.401845 6.849026 6.548162 5.492681 10.938503 36 H 6.015825 4.868343 4.027368 2.570677 9.722534 37 H 10.054389 8.028771 8.069388 3.351701 7.732263 38 H 11.851400 9.951279 9.797043 4.099499 5.634626 39 H 13.955145 12.179249 11.887888 5.847124 3.488652 40 H 12.498364 11.270019 10.563656 4.858488 3.489133 41 H 10.072584 8.790486 8.116076 2.463600 5.650709 42 H 3.932005 3.305300 2.070183 4.945771 12.132668 43 H 4.146394 2.796526 2.086434 5.127401 12.455941 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058655 3.622930 1.516484 0.000000 15 C 4.630131 4.123099 2.682686 1.560917 0.000000 16 C 5.026403 5.057844 3.890889 2.586394 1.481512 17 C 5.718723 5.738912 4.980608 3.820033 2.454176 18 C 6.263361 5.854219 5.294640 4.365499 2.817861 19 C 5.706732 4.907816 4.480991 3.867425 2.423210 20 C 4.783586 3.852556 3.153213 2.665953 1.471819 21 C 5.471946 4.789794 2.596756 1.469773 1.577298 22 C 6.610776 6.175800 3.881188 2.616045 2.671868 23 C 8.507170 8.406342 6.082108 4.783925 4.869876 24 C 8.797506 8.378407 6.036758 4.829447 4.723209 25 C 10.196540 9.648344 7.316224 6.184792 5.964118 26 C 11.282963 10.874053 8.501286 7.331745 7.179596 27 C 12.574829 12.065574 9.705648 8.582989 8.358252 28 C 12.881610 12.164918 9.877410 8.846295 8.505710 29 C 11.952930 11.092597 8.887634 7.932424 7.518634 30 C 10.587775 9.787925 7.557966 6.561075 6.185835 31 C 14.280592 13.503613 11.239738 10.244321 9.867746 32 H 1.080353 3.137430 4.463952 4.873973 5.392529 33 H 3.152731 1.080371 2.872464 4.071836 4.445258 34 H 5.138970 5.500011 4.171093 2.766598 2.224217 35 H 7.325813 6.901739 6.326228 5.358697 3.800645 36 H 5.939826 4.879367 2.758612 2.181505 2.210485 37 H 9.279992 9.329168 7.023203 5.722598 5.843353 38 H 11.212627 10.992108 8.604702 7.386560 7.348195 39 H 13.428731 13.007938 10.624410 9.478415 9.295527 40 H 12.381702 11.370590 9.270326 8.414705 7.923678 41 H 9.910429 8.972895 6.840017 5.934807 5.484631 42 H 4.145070 2.665482 1.087028 2.177604 2.912044 43 H 3.901832 3.166312 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758862 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635672 3.734946 4.063659 3.638046 2.650380 22 C 3.088520 4.138892 4.660728 4.591239 3.875164 23 C 4.716116 5.576555 6.321858 6.624562 6.135220 24 C 4.820684 5.567623 6.005712 6.185716 5.770121 25 C 6.076150 6.647947 6.898053 7.102362 6.836043 26 C 7.139463 7.692665 8.056660 8.377103 8.136014 27 C 8.347827 8.798030 9.028784 9.348860 9.199361 28 C 8.633228 8.990201 8.995349 9.219026 9.149610 29 C 7.788610 8.125530 7.983919 8.087016 8.024952 30 C 6.478561 6.915826 6.870181 6.947173 6.785883 31 C 9.999241 10.284350 10.206180 10.434024 10.433119 32 H 5.544869 6.156272 6.826822 6.427233 5.617235 33 H 5.554122 6.156200 6.029322 4.912697 3.902650 34 H 1.082994 2.110140 3.400627 3.841607 3.432884 35 H 3.304144 2.190324 1.088587 2.162421 3.331263 36 H 3.477785 4.390940 4.382288 3.706263 2.727281 37 H 5.538496 6.342303 7.177161 7.585988 7.140537 38 H 7.183577 7.806146 8.353969 8.743902 8.444022 39 H 9.205422 9.653097 9.955942 10.337594 10.192101 40 H 8.291072 8.544083 8.222469 8.238514 8.248256 41 H 5.939717 6.358100 6.163321 6.098040 5.930605 42 H 4.315981 5.255437 5.274540 4.259631 2.958268 43 H 4.670262 5.864394 6.283176 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613851 2.216933 1.368220 0.000000 25 C 4.865865 3.587787 2.539878 1.475229 0.000000 26 C 6.100930 4.723403 3.020289 2.507318 1.401423 27 C 7.285691 5.975246 4.404354 3.778545 2.422140 28 C 7.450705 6.306152 5.207733 4.267539 2.792421 29 C 6.488239 5.517865 4.955813 3.765197 2.422335 30 C 5.126333 4.131478 3.774846 2.485976 1.400777 31 C 8.831503 7.726764 6.621543 5.705484 4.230377 32 H 6.297350 7.325374 9.051912 9.463132 10.891674 33 H 5.004927 6.456861 8.791492 8.601562 9.775752 34 H 2.958412 3.054201 4.257341 4.664280 6.007825 35 H 4.882082 5.286695 6.702692 6.299653 7.006693 36 H 1.085501 2.132714 4.487615 3.914831 4.949150 37 H 4.931509 3.482868 1.080120 2.213082 2.945972 38 H 6.298348 4.843673 2.718528 2.735322 2.162843 39 H 8.231126 6.870143 5.065358 4.654249 3.406313 40 H 6.949304 6.155233 5.899451 4.635148 3.406690 41 H 4.468806 3.732999 4.043219 2.677206 2.147321 42 H 2.751393 4.143587 6.476996 6.201792 7.348588 43 H 3.087643 4.117418 6.093173 6.141834 7.421104 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915066 13.234422 13.614937 12.740942 11.365942 33 H 11.059583 12.181606 12.161562 11.015635 9.766388 34 H 6.925093 8.204889 8.662599 7.960931 6.634091 35 H 8.108525 8.964540 8.854875 7.867195 6.880897 36 H 6.273163 7.337270 7.316507 6.226942 4.935244 37 H 2.908843 4.244468 5.283960 5.315370 4.317362 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615796 9.730620 9.748909 8.657727 7.388375 43 H 8.524002 9.739858 9.983896 9.069982 7.752937 31 32 33 34 35 31 C 0.000000 32 H 15.027348 0.000000 33 H 13.451843 4.168927 0.000000 34 H 10.058703 5.528153 6.131036 0.000000 35 H 9.979400 7.856334 7.020185 4.186049 0.000000 36 H 8.635678 6.863000 4.858751 3.969432 5.130713 37 H 6.626219 9.746403 9.768479 4.951857 7.500196 38 H 4.586266 11.770370 11.275408 6.808291 8.465924 39 H 2.674211 14.048085 13.162880 8.981826 9.871763 40 H 2.674194 13.215037 11.195874 8.583497 8.043986 41 H 4.599857 10.737656 8.880260 6.245808 6.217619 42 H 11.057528 5.194271 2.568162 4.799990 6.248253 43 H 11.346377 4.809664 3.514628 4.755883 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560203 0.000000 38 H 6.626584 2.240944 0.000000 39 H 8.338453 4.694439 2.459311 0.000000 40 H 6.546059 6.338454 4.959184 4.301992 0.000000 41 H 4.126876 4.792775 4.296608 4.958211 2.482293 42 H 2.485795 7.482423 8.850271 10.701459 8.920553 43 H 3.242051 6.968843 8.560726 10.613342 9.504305 41 42 43 41 H 0.000000 42 H 6.565330 0.000000 43 H 7.117692 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277839 0.0637785 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4058967098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000052 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2467 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2483 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000270 -0.000000956 2 9 0.000000378 0.000001473 -0.000000062 3 9 -0.000000005 0.000001477 0.000001069 4 8 0.000000044 0.000000385 -0.000001316 5 1 0.000000050 0.000001376 -0.000000280 6 7 0.000000804 0.000002653 -0.000000333 7 7 0.000000428 0.000001940 -0.000000351 8 7 -0.000000099 0.000001448 -0.000000357 9 7 -0.000000074 -0.000000379 -0.000000264 10 7 -0.000000495 -0.000003587 0.000000741 11 6 0.000000141 0.000002636 0.000000174 12 6 0.000000118 0.000001734 0.000000356 13 6 0.000000520 0.000000922 -0.000000191 14 6 -0.000000193 0.000000819 -0.000000281 15 6 0.000000631 0.000000471 0.000000216 16 6 -0.000000156 0.000001320 -0.000000247 17 6 0.000000088 0.000000704 0.000000286 18 6 0.000000469 0.000001797 0.000000896 19 6 0.000000390 0.000000785 0.000001140 20 6 0.000000153 0.000001538 0.000000663 21 6 -0.000000171 0.000000328 0.000000245 22 6 0.000000021 -0.000000175 -0.000000159 23 6 -0.000000202 -0.000000972 -0.000001482 24 6 0.000000031 -0.000001212 -0.000000284 25 6 -0.000000209 -0.000001413 -0.000000225 26 6 -0.000000470 -0.000002237 -0.000000532 27 6 -0.000000572 -0.000002539 -0.000000237 28 6 -0.000000421 -0.000002770 0.000000277 29 6 -0.000000150 -0.000002136 0.000000681 30 6 -0.000000150 -0.000001785 0.000000235 31 6 -0.000000632 -0.000003313 0.000000467 32 1 0.000000373 0.000002830 -0.000000631 33 1 0.000000346 0.000001927 0.000000932 34 1 0.000000118 0.000000987 -0.000000637 35 1 0.000000224 0.000001116 0.000000976 36 1 -0.000000035 0.000000093 0.000000567 37 1 -0.000000145 -0.000000917 -0.000001390 38 1 -0.000000394 -0.000001814 -0.000000988 39 1 -0.000000410 -0.000002865 -0.000000713 40 1 -0.000000327 -0.000002429 0.000001034 41 1 -0.000000186 -0.000001522 0.000000689 42 1 0.000000191 0.000000845 0.000000515 43 1 0.000000088 0.000000731 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000140 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 145 153 157 169 173 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 223 DE= -1.18D-11 DEPred=-1.90D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00014 0.00161 0.00249 0.00479 Eigenvalues --- 0.00615 0.00935 0.01087 0.01548 0.01577 Eigenvalues --- 0.01693 0.01752 0.01823 0.01903 0.02012 Eigenvalues --- 0.02059 0.02084 0.02093 0.02142 0.02159 Eigenvalues --- 0.02173 0.02205 0.02207 0.02321 0.02366 Eigenvalues --- 0.02493 0.02578 0.02605 0.02859 0.03034 Eigenvalues --- 0.03105 0.03464 0.03784 0.04259 0.05291 Eigenvalues --- 0.05615 0.05971 0.06260 0.06749 0.06920 Eigenvalues --- 0.07225 0.07770 0.08875 0.09511 0.11582 Eigenvalues --- 0.12186 0.12575 0.13474 0.13995 0.15099 Eigenvalues --- 0.15155 0.15497 0.15746 0.15893 0.16000 Eigenvalues --- 0.16080 0.16818 0.17433 0.18596 0.20009 Eigenvalues --- 0.20792 0.21631 0.22017 0.22477 0.22684 Eigenvalues --- 0.23212 0.24026 0.24727 0.24859 0.24942 Eigenvalues --- 0.25412 0.25571 0.26501 0.27635 0.28909 Eigenvalues --- 0.29057 0.29266 0.30485 0.31149 0.31343 Eigenvalues --- 0.32310 0.33150 0.33990 0.34250 0.34584 Eigenvalues --- 0.35043 0.35106 0.35189 0.35403 0.35426 Eigenvalues --- 0.35481 0.35663 0.35731 0.35935 0.36095 Eigenvalues --- 0.36271 0.36589 0.37996 0.38891 0.41573 Eigenvalues --- 0.42545 0.42729 0.43833 0.45608 0.46068 Eigenvalues --- 0.46205 0.47450 0.47556 0.49158 0.49500 Eigenvalues --- 0.50131 0.50546 0.51451 0.52696 0.52754 Eigenvalues --- 0.55090 0.55582 0.55914 0.60988 0.61745 Eigenvalues --- 0.63525 0.66386 1.28868 Eigenvalue 1 is 4.45D-06 Eigenvector: D75 D76 D77 D78 D57 1 -0.26434 -0.26252 -0.24633 -0.24451 -0.24312 D53 D85 D86 D79 D80 1 -0.23799 -0.18449 -0.18229 -0.18203 -0.18021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.82732781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.03441 0.42094 0.61348 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 0.00000 -0.00000 0.00000 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58556 0.00000 0.00000 -0.00000 0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 0.00000 0.00000 -0.00000 0.00000 2.64831 R38 2.64708 -0.00000 -0.00000 0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 0.00000 2.61846 R40 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64376 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 -0.00000 0.00000 -0.00000 2.04727 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79478 -0.00000 -0.00000 0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 -0.00000 -0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 -0.00000 0.00000 1.90415 A18 1.96314 0.00000 -0.00000 0.00000 0.00000 1.96314 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 -0.00000 1.97949 A22 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11736 -0.00000 -0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 -0.00000 0.00000 2.10852 A26 2.03196 -0.00000 -0.00000 0.00000 0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00000 0.00000 2.14730 A28 1.94753 -0.00000 -0.00000 0.00000 -0.00000 1.94753 A29 2.07651 0.00000 0.00000 -0.00000 0.00000 2.07651 A30 2.10660 0.00000 -0.00000 -0.00000 -0.00000 2.10660 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A33 2.09759 -0.00000 -0.00000 0.00000 -0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 0.00000 0.00000 2.10968 A35 2.07426 0.00000 -0.00000 0.00000 0.00000 2.07426 A36 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A37 2.01753 -0.00000 -0.00000 0.00000 -0.00000 2.01753 A38 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 A39 2.18090 0.00000 0.00000 -0.00000 0.00000 2.18090 A40 2.15339 0.00000 0.00000 0.00000 0.00000 2.15340 A41 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06066 A42 2.12901 -0.00000 -0.00000 0.00000 -0.00000 2.12901 A43 2.08499 -0.00000 -0.00000 -0.00000 -0.00000 2.08498 A44 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 -0.00000 0.00000 2.03214 A46 2.12844 0.00000 0.00000 -0.00000 0.00000 2.12844 A47 1.93510 -0.00000 0.00000 -0.00000 0.00000 1.93510 A48 1.94950 -0.00000 -0.00000 0.00000 -0.00000 1.94950 A49 1.99286 0.00000 0.00000 0.00000 0.00000 1.99286 A50 2.19238 -0.00000 -0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A52 1.93215 0.00000 0.00000 -0.00000 0.00000 1.93215 A53 2.10001 -0.00000 0.00000 -0.00000 0.00000 2.10001 A54 2.25103 -0.00000 -0.00000 0.00000 -0.00000 2.25103 A55 1.99650 -0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 0.00000 -0.00000 2.07839 A57 2.20828 0.00000 0.00000 -0.00000 0.00000 2.20828 A58 2.11658 0.00000 0.00000 -0.00000 0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07914 -0.00000 -0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10125 0.00000 0.00000 -0.00000 0.00000 2.10125 A63 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A68 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A69 2.09228 0.00000 0.00000 -0.00000 0.00000 2.09228 A70 2.08732 0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 0.00000 0.00000 -0.00000 0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 -0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A76 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14168 A77 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 D1 0.00861 0.00000 -0.00000 0.00000 0.00000 0.00861 D2 3.13766 -0.00000 -0.00000 0.00000 0.00000 3.13766 D3 -0.00905 -0.00000 -0.00000 0.00000 -0.00000 -0.00905 D4 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D5 -0.89804 0.00000 -0.00001 0.00000 -0.00000 -0.89805 D6 1.64439 -0.00000 -0.00001 0.00000 -0.00000 1.64439 D7 2.86394 0.00000 -0.00001 0.00000 -0.00000 2.86394 D8 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00551 0.00000 0.00000 -0.00000 0.00000 0.00551 D11 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13373 -0.00000 0.00000 -0.00000 0.00000 3.13373 D14 0.00507 0.00000 0.00000 -0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00283 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D17 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13426 D18 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D19 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D20 -0.82766 0.00000 0.00001 -0.00000 0.00001 -0.82766 D21 -2.98094 0.00000 0.00001 -0.00000 0.00001 -2.98093 D22 1.22528 -0.00000 0.00001 -0.00000 0.00001 1.22529 D23 2.30583 0.00000 0.00001 -0.00000 0.00001 2.30584 D24 0.15255 0.00000 0.00001 -0.00000 0.00001 0.15256 D25 -1.92442 -0.00000 0.00001 -0.00000 0.00001 -1.92441 D26 -0.00558 0.00000 0.00000 -0.00000 0.00000 -0.00558 D27 -3.13537 0.00000 0.00000 -0.00000 0.00000 -3.13537 D28 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D29 -3.13784 0.00000 0.00000 0.00000 0.00000 -3.13784 D30 1.20780 0.00000 0.00000 -0.00000 0.00000 1.20780 D31 -1.29199 0.00000 0.00000 -0.00000 0.00000 -1.29199 D32 -2.59607 -0.00000 0.00000 -0.00000 0.00000 -2.59607 D33 -2.96640 0.00000 0.00000 -0.00000 0.00000 -2.96639 D34 0.81700 -0.00000 0.00000 -0.00000 0.00000 0.81700 D35 -0.48708 -0.00000 0.00000 -0.00000 0.00000 -0.48707 D36 -0.86412 0.00000 0.00000 0.00000 0.00000 -0.86412 D37 2.91927 0.00000 0.00000 0.00000 0.00000 2.91928 D38 1.61519 0.00000 0.00000 0.00000 0.00000 1.61520 D39 -0.03991 -0.00000 -0.00000 0.00000 -0.00000 -0.03992 D40 -2.56011 -0.00000 -0.00000 0.00000 -0.00000 -2.56012 D41 2.45097 -0.00000 -0.00000 0.00000 -0.00000 2.45096 D42 -0.06923 -0.00000 -0.00000 0.00000 -0.00000 -0.06923 D43 0.07405 0.00000 0.00000 0.00000 0.00000 0.07405 D44 2.66946 0.00000 -0.00000 0.00000 0.00000 2.66946 D45 -2.39736 0.00000 0.00000 0.00000 0.00000 -2.39735 D46 0.19805 0.00000 -0.00000 0.00000 0.00000 0.19805 D47 -2.87008 -0.00000 0.00000 -0.00000 0.00000 -2.87008 D48 0.28659 -0.00000 0.00000 -0.00000 -0.00000 0.28659 D49 -0.28107 0.00000 0.00000 -0.00000 0.00000 -0.28107 D50 2.87561 0.00000 -0.00000 -0.00000 -0.00000 2.87561 D51 2.29942 0.00000 0.00000 -0.00000 -0.00000 2.29942 D52 -0.82709 -0.00000 -0.00000 -0.00000 -0.00000 -0.82709 D53 0.06214 -0.00000 -0.00000 -0.00000 -0.00000 0.06214 D54 3.06654 -0.00000 -0.00000 -0.00000 -0.00000 3.06653 D55 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-0.00000 0.00000 0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.403041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647444 5.300822 7.297082 2 9 0 -1.111874 7.920089 3.842922 3 9 0 3.888215 9.620391 3.883494 4 8 0 3.115680 5.624548 4.903905 5 1 0 3.257662 5.387607 3.965786 6 7 0 5.256061 7.457551 0.950138 7 7 0 4.349637 6.053477 2.457983 8 7 0 4.951281 7.088896 3.082048 9 7 0 2.054266 7.542763 8.479324 10 7 0 -0.391447 9.413736 15.446307 11 6 0 4.555653 6.320501 1.180928 12 6 0 5.483222 7.915205 2.169682 13 6 0 4.939653 7.174042 4.534449 14 6 0 3.539995 6.927137 5.063335 15 6 0 2.419446 8.005263 4.927421 16 6 0 1.063669 7.508761 4.595407 17 6 0 0.117021 8.359259 4.155082 18 6 0 0.345161 9.790646 4.256529 19 6 0 1.632697 10.179570 4.202604 20 6 0 2.658420 9.344315 4.365209 21 6 0 3.075590 7.577938 6.296631 22 6 0 2.296446 6.917844 7.364895 23 6 0 1.009562 5.522453 8.872492 24 6 0 1.323934 6.765022 9.351263 25 6 0 0.953299 7.318418 10.667577 26 6 0 0.295524 6.536246 11.626496 27 6 0 -0.053551 7.070266 12.856512 28 6 0 0.257494 8.404898 13.144074 29 6 0 0.917605 9.195983 12.197670 30 6 0 1.261015 8.651234 10.969385 31 6 0 -0.102002 8.963667 14.419322 32 1 0 4.187647 5.673168 0.398180 33 1 0 6.010853 8.819134 2.437486 34 1 0 0.834817 6.457925 4.722870 35 1 0 -0.486453 10.426444 4.555195 36 1 0 3.702652 8.372125 6.689533 37 1 0 0.445812 4.733613 9.348492 38 1 0 0.056009 5.499261 11.418197 39 1 0 -0.562107 6.461493 13.595408 40 1 0 1.156200 10.228429 12.427181 41 1 0 1.771720 9.254485 10.228465 42 1 0 5.325961 8.149096 4.820223 43 1 0 5.585109 6.392281 4.943820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138640 0.000000 3 F 5.944099 5.281436 0.000000 4 O 2.826271 4.926196 4.195809 0.000000 5 H 3.701063 5.051872 4.280283 0.977940 0.000000 6 N 7.612968 7.009475 3.892744 4.855245 4.168020 7 N 5.593319 5.935521 3.868832 2.772934 1.977185 8 N 5.646154 6.166982 2.860225 2.972021 2.558070 9 N 2.567002 5.626992 5.366709 4.194016 5.144403 10 N 9.353235 11.721285 12.331134 11.738830 12.701499 11 C 6.848705 6.462643 4.317246 4.051966 3.210997 12 C 6.916532 6.804046 2.896352 4.281161 3.816785 13 C 4.688255 6.136431 2.741147 2.421633 2.518694 14 C 3.349071 4.910728 2.960895 1.379202 1.911668 15 C 3.677673 3.695080 2.419857 2.480544 2.911953 16 C 3.537631 2.338464 3.597758 2.802888 3.115979 17 C 4.644179 1.341826 3.985740 4.126905 4.327837 18 C 5.576685 2.406866 3.566704 5.044923 5.287149 19 C 5.777386 3.573136 2.345608 4.841414 5.065521 20 C 5.095859 4.064027 1.349320 3.786284 4.021712 21 C 2.868058 4.865451 3.264231 2.399380 3.203675 22 C 1.743720 5.002543 4.685899 2.898315 3.849611 23 C 1.714040 5.962024 7.068935 4.493978 5.398880 24 C 2.543266 6.132631 6.680208 4.928492 5.885571 25 C 3.989082 7.155618 7.741873 6.384748 7.345211 26 C 4.700828 8.029932 9.075983 7.346952 8.293377 27 C 6.077136 9.115210 10.126980 8.682056 9.635377 28 C 6.764212 9.413906 10.020873 9.154231 10.116621 29 C 6.302437 8.691864 8.839127 8.413423 9.367150 30 C 4.986020 7.546631 7.619140 7.027849 7.980492 31 C 8.197762 10.675632 11.285247 10.585195 11.547812 32 H 7.361122 6.708192 5.274243 4.631742 3.697868 33 H 7.418458 7.315516 2.690454 4.966954 4.657374 34 H 2.936974 2.588791 4.475375 2.435082 2.754802 35 H 6.192209 2.679608 4.498736 6.012916 6.305210 36 H 3.745116 5.611345 3.076761 3.328991 4.064992 37 H 2.444162 6.549146 8.099194 5.260828 6.108005 38 H 4.422175 8.037981 9.404322 7.198144 8.111811 39 H 6.774820 9.876270 11.140255 9.474641 10.415060 40 H 7.130256 9.173990 8.990451 9.035207 9.972206 41 H 4.923404 7.132383 6.698664 6.582827 7.508790 42 H 5.270577 6.515618 2.260372 3.356439 3.554397 43 H 4.715329 6.956706 3.797951 2.586327 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613868 6.142417 0.000000 10 N 15.679921 14.229047 13.668377 7.617145 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412428 12 C 1.322247 2.198672 1.340954 7.190830 14.595413 13 C 3.609401 2.432179 1.454941 4.901373 12.349312 14 C 4.488274 2.864726 2.437907 3.775629 11.377413 15 C 4.915807 3.692321 3.264249 3.600455 10.978700 16 C 5.555786 4.181390 4.192860 4.008397 11.112529 17 C 6.123273 5.109973 5.112269 4.808186 11.351750 18 C 6.363371 5.765157 5.467651 5.079962 11.220328 19 C 5.578234 5.239285 4.671286 5.041905 11.450087 20 C 4.687252 4.162613 3.462749 4.531725 11.493356 21 C 5.775286 4.322313 3.753788 2.410081 9.955254 22 C 7.085176 5.388925 5.041844 1.300433 8.874878 23 C 9.194621 7.251484 7.177753 2.308168 7.766592 24 C 9.301620 7.561646 7.250214 1.377877 6.863510 25 C 10.628346 8.973997 8.577692 2.459860 5.388409 26 C 11.808486 10.036460 9.746234 3.743119 4.831443 27 C 13.042381 11.338048 10.981295 4.881180 3.508997 28 C 13.212691 11.681924 11.180691 5.072628 2.595989 29 C 12.179955 10.794243 10.188470 4.225071 3.509227 30 C 10.852215 9.419761 8.846980 2.838725 4.832688 31 C 14.573817 13.090452 12.553255 6.477039 1.158032 32 H 2.151787 2.100873 3.128989 8.564555 16.168057 33 H 2.153096 3.226284 2.128820 7.333997 14.511114 34 H 5.897470 4.200863 4.476125 4.095715 11.190739 35 H 7.401839 6.849007 6.548155 5.492691 10.938506 36 H 6.015827 4.868340 4.027369 2.570675 9.722535 37 H 10.054386 8.028761 8.069382 3.351701 7.732264 38 H 11.851400 9.951273 9.797041 4.099500 5.634626 39 H 13.955144 12.179242 11.887886 5.847124 3.488652 40 H 12.498365 11.270012 10.563656 4.858487 3.489134 41 H 10.072584 8.790478 8.116075 2.463599 5.650710 42 H 3.932007 3.305299 2.070184 4.945771 12.132672 43 H 4.146392 2.796527 2.086434 5.127402 12.455948 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058651 3.622931 1.516484 0.000000 15 C 4.630120 4.123101 2.682685 1.560916 0.000000 16 C 5.026389 5.057844 3.890888 2.586394 1.481512 17 C 5.718704 5.738912 4.980607 3.820033 2.454177 18 C 6.263344 5.854219 5.294640 4.365500 2.817862 19 C 5.706717 4.907817 4.480990 3.867424 2.423210 20 C 4.783576 3.852558 3.153213 2.665953 1.471819 21 C 5.471942 4.789796 2.596757 1.469773 1.577297 22 C 6.610770 6.175800 3.881187 2.616044 2.671870 23 C 8.507162 8.406340 6.082104 4.783922 4.869877 24 C 8.797499 8.378407 6.036756 4.829445 4.723211 25 C 10.196534 9.648346 7.316224 6.184791 5.964120 26 C 11.282957 10.874054 8.501285 7.331744 7.179600 27 C 12.574823 12.065575 9.705648 8.582988 8.358254 28 C 12.881604 12.164921 9.877411 8.846295 8.505711 29 C 11.952924 11.092600 8.887636 7.932423 7.518634 30 C 10.587769 9.787928 7.557968 6.561074 6.185836 31 C 14.280586 13.503617 11.239740 10.244320 9.867746 32 H 1.080353 3.137429 4.463951 4.873968 5.392516 33 H 3.152731 1.080371 2.872464 4.071839 4.445264 34 H 5.138954 5.500009 4.171091 2.766598 2.224218 35 H 7.325795 6.901739 6.326229 5.358698 3.800647 36 H 5.939823 4.879370 2.758616 2.181506 2.210485 37 H 9.279984 9.329165 7.023198 5.722594 5.843354 38 H 11.212622 10.992108 8.604700 7.386559 7.348200 39 H 13.428725 13.007939 10.624409 9.478414 9.295529 40 H 12.381696 11.370594 9.270330 8.414704 7.923676 41 H 9.910422 8.972898 6.840019 5.934806 5.484630 42 H 4.145070 2.665484 1.087028 2.177604 2.912045 43 H 3.901832 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635673 3.734947 4.063660 3.638046 2.650379 22 C 3.088525 4.138898 4.660734 4.591242 3.875165 23 C 4.716121 5.576564 6.321868 6.624567 6.135223 24 C 4.820690 5.567633 6.005723 6.185723 5.770125 25 C 6.076155 6.647956 6.898064 7.102369 6.836047 26 C 7.139470 7.692676 8.056673 8.377112 8.136019 27 C 8.347833 8.798039 9.028795 9.348868 9.199365 28 C 8.633231 8.990205 8.995356 9.219030 9.149612 29 C 7.788610 8.125532 7.983923 8.087019 8.024953 30 C 6.478563 6.915830 6.870187 6.947177 6.785885 31 C 9.999242 10.284352 10.206184 10.434027 10.433120 32 H 5.544850 6.156249 6.826799 6.427214 5.617222 33 H 5.554128 6.156207 6.029330 4.912706 3.902658 34 H 1.082994 2.110139 3.400627 3.841605 3.432884 35 H 3.304144 2.190325 1.088587 2.162420 3.331264 36 H 3.477785 4.390941 4.382289 3.706263 2.727280 37 H 5.538502 6.342312 7.177172 7.585994 7.140540 38 H 7.183587 7.806161 8.353985 8.743913 8.444028 39 H 9.205429 9.653107 9.955955 10.337602 10.192106 40 H 8.291069 8.544081 8.222469 8.238513 8.248255 41 H 5.939716 6.358101 6.163323 6.098041 5.930605 42 H 4.315982 5.255439 5.274543 4.259633 2.958270 43 H 4.670261 5.864393 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865865 3.587786 2.539879 1.475229 0.000000 26 C 6.100930 4.723404 3.020291 2.507319 1.401423 27 C 7.285692 5.975247 4.404356 3.778546 2.422140 28 C 7.450705 6.306152 5.207734 4.267540 2.792421 29 C 6.488238 5.517865 4.955813 3.765197 2.422335 30 C 5.126332 4.131477 3.774845 2.485975 1.400777 31 C 8.831503 7.726764 6.621544 5.705484 4.230377 32 H 6.297344 7.325366 9.051901 9.463124 10.891666 33 H 5.004931 6.456864 8.791491 8.601564 9.775756 34 H 2.958414 3.054207 4.257348 4.664287 6.007831 35 H 4.882083 5.286702 6.702704 6.299666 7.006706 36 H 1.085501 2.132713 4.487614 3.914830 4.949149 37 H 4.931508 3.482867 1.080120 2.213081 2.945972 38 H 6.298349 4.843675 2.718531 2.735324 2.162844 39 H 8.231126 6.870143 5.065360 4.654250 3.406313 40 H 6.949303 6.155231 5.899451 4.635147 3.406690 41 H 4.468804 3.732997 4.043218 2.677205 2.147321 42 H 2.751394 4.143586 6.476993 6.201791 7.348588 43 H 3.087647 4.117418 6.093168 6.141833 7.421104 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437957 2.455465 3.722566 32 H 11.915058 13.234413 13.614928 12.740933 11.365933 33 H 11.059587 12.181611 12.161569 11.015643 9.766394 34 H 6.925101 8.204895 8.662602 7.960933 6.634094 35 H 8.108540 8.964553 8.854883 7.867200 6.880904 36 H 6.273163 7.337270 7.316508 6.226942 4.935243 37 H 2.908844 4.244470 5.283961 5.315370 4.317362 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874153 3.393442 2.147254 1.083371 42 H 8.615795 9.730620 9.748912 8.657730 7.388377 43 H 8.524001 9.739859 9.983900 9.069988 7.752941 31 32 33 34 35 31 C 0.000000 32 H 15.027338 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058706 5.528133 6.131038 0.000000 35 H 9.979405 7.856310 7.020193 4.186050 0.000000 36 H 8.635679 6.862996 4.858756 3.969433 5.130714 37 H 6.626219 9.746393 9.768478 4.951864 7.500209 38 H 4.586266 11.770363 11.275411 6.808302 8.465943 39 H 2.674211 14.048076 13.162883 8.981834 9.871778 40 H 2.674195 13.215027 11.195882 8.583496 8.043985 41 H 4.599857 10.737646 8.880267 6.245808 6.217622 42 H 11.057532 5.194270 2.568164 4.799990 6.248256 43 H 11.346382 4.809665 3.514624 4.755881 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626584 2.240947 0.000000 39 H 8.338453 4.694440 2.459310 0.000000 40 H 6.546059 6.338453 4.959183 4.301992 0.000000 41 H 4.126875 4.792773 4.296608 4.958211 2.482294 42 H 2.485798 7.482419 8.850270 10.701459 8.920557 43 H 3.242058 6.968837 8.560724 10.613342 9.504312 41 42 43 41 H 0.000000 42 H 6.565333 0.000000 43 H 7.117698 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277840 0.0637785 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060715003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2472 2389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000119 -0.000000192 -0.000001008 2 9 0.000000272 0.000001473 0.000000000 3 9 0.000000193 0.000001296 0.000000998 4 8 0.000000107 0.000000669 -0.000000837 5 1 0.000000091 0.000001257 -0.000000842 6 7 0.000000380 0.000002548 0.000000155 7 7 0.000000324 0.000001809 -0.000000510 8 7 0.000000264 0.000001607 -0.000000125 9 7 -0.000000263 -0.000000629 0.000000051 10 7 -0.000000502 -0.000003607 0.000000685 11 6 0.000000499 0.000002520 -0.000000443 12 6 0.000000220 0.000002014 0.000000275 13 6 0.000000254 0.000000933 -0.000000031 14 6 0.000000094 0.000000893 -0.000000047 15 6 0.000000001 0.000000915 0.000000101 16 6 0.000000145 0.000001062 -0.000000182 17 6 0.000000257 0.000001195 0.000000083 18 6 0.000000282 0.000001260 0.000000990 19 6 0.000000244 0.000001287 0.000001113 20 6 0.000000248 0.000001041 0.000000817 21 6 0.000000214 0.000000161 0.000000123 22 6 -0.000000139 -0.000000241 -0.000000405 23 6 -0.000000237 -0.000000798 -0.000001015 24 6 -0.000000088 -0.000001059 -0.000000337 25 6 -0.000000263 -0.000001596 -0.000000239 26 6 -0.000000317 -0.000002047 -0.000000616 27 6 -0.000000513 -0.000002767 -0.000000415 28 6 -0.000000330 -0.000002598 0.000000208 29 6 -0.000000188 -0.000002195 0.000000507 30 6 -0.000000294 -0.000001783 0.000000348 31 6 -0.000000566 -0.000003286 0.000000587 32 1 0.000000344 0.000002806 -0.000000651 33 1 0.000000318 0.000001810 0.000000829 34 1 0.000000118 0.000001025 -0.000000565 35 1 0.000000224 0.000001108 0.000000995 36 1 0.000000066 0.000000072 0.000000450 37 1 -0.000000215 -0.000000997 -0.000001387 38 1 -0.000000392 -0.000001870 -0.000001032 39 1 -0.000000508 -0.000002848 -0.000000668 40 1 -0.000000274 -0.000002403 0.000001117 41 1 -0.000000163 -0.000001470 0.000000746 42 1 0.000000150 0.000000822 0.000000453 43 1 0.000000063 0.000000802 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000055 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 224 DE= -1.59D-11 DEPred=-1.40D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00064 0.00171 0.00237 0.00408 Eigenvalues --- 0.00644 0.00837 0.00958 0.01379 0.01526 Eigenvalues --- 0.01609 0.01716 0.01800 0.01840 0.01920 Eigenvalues --- 0.02022 0.02043 0.02077 0.02123 0.02156 Eigenvalues --- 0.02178 0.02204 0.02245 0.02252 0.02306 Eigenvalues --- 0.02411 0.02470 0.02735 0.02850 0.02939 Eigenvalues --- 0.03195 0.03359 0.03607 0.04801 0.05156 Eigenvalues --- 0.05546 0.05921 0.06334 0.06650 0.06915 Eigenvalues --- 0.07147 0.07672 0.08878 0.09148 0.11558 Eigenvalues --- 0.12147 0.12627 0.13775 0.14079 0.14377 Eigenvalues --- 0.15083 0.15326 0.15659 0.15806 0.15993 Eigenvalues --- 0.16066 0.16645 0.17533 0.18913 0.19694 Eigenvalues --- 0.20837 0.21679 0.22124 0.22223 0.22439 Eigenvalues --- 0.23261 0.23479 0.24295 0.24759 0.25032 Eigenvalues --- 0.25130 0.25438 0.26279 0.27162 0.28003 Eigenvalues --- 0.28990 0.29647 0.30391 0.31017 0.31504 Eigenvalues --- 0.32255 0.33196 0.33982 0.34217 0.34464 Eigenvalues --- 0.35002 0.35115 0.35188 0.35403 0.35441 Eigenvalues --- 0.35486 0.35625 0.35738 0.35886 0.36061 Eigenvalues --- 0.36131 0.36964 0.37466 0.38918 0.41228 Eigenvalues --- 0.42458 0.42598 0.43108 0.45617 0.45906 Eigenvalues --- 0.46329 0.47005 0.47950 0.48973 0.49106 Eigenvalues --- 0.50141 0.50392 0.51489 0.52221 0.52614 Eigenvalues --- 0.54483 0.55828 0.56087 0.59869 0.62443 Eigenvalues --- 0.63535 0.66165 1.28796 Eigenvalue 1 is 5.90D-08 Eigenvector: D87 D85 D88 D86 D80 1 0.47137 0.46937 0.44594 0.44393 0.11077 D76 D78 D6 D7 D42 1 0.10005 0.09518 0.09030 0.08919 0.08709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.33187258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.26848 2.26848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009975 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 3.29515 0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00001 -0.00001 3.23906 R3 2.53568 -0.00000 0.00000 0.00001 0.00001 2.53569 R4 2.54985 -0.00000 0.00000 -0.00001 -0.00001 2.54983 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00001 1.84803 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00001 0.00000 2.49869 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00001 2.55183 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00001 -0.00001 2.45746 R14 2.60381 -0.00000 -0.00000 0.00001 0.00000 2.60381 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 0.00001 0.00001 2.04161 R18 2.86574 0.00000 -0.00000 -0.00001 -0.00001 2.86573 R19 2.05419 -0.00000 -0.00000 0.00001 0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 0.00001 0.00001 2.06608 R21 2.94970 0.00000 0.00000 -0.00003 -0.00002 2.94968 R22 2.77747 0.00000 -0.00000 0.00001 0.00001 2.77748 R23 2.79965 -0.00000 -0.00000 0.00002 0.00002 2.79967 R24 2.78134 0.00000 -0.00000 0.00003 0.00002 2.78136 R25 2.98066 0.00000 0.00000 -0.00001 -0.00001 2.98065 R26 2.54474 -0.00000 0.00000 -0.00001 -0.00001 2.54473 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00002 0.00002 2.74579 R29 2.54371 -0.00000 0.00000 -0.00002 -0.00001 2.54370 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00001 -0.00001 2.51851 R32 2.79269 0.00000 0.00000 -0.00001 -0.00001 2.79268 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 0.00000 2.58557 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00001 0.00001 2.78778 R37 2.64831 0.00000 -0.00000 0.00000 0.00000 2.64831 R38 2.64708 -0.00000 0.00000 -0.00001 -0.00001 2.64708 R39 2.61846 0.00000 -0.00000 0.00001 0.00001 2.61847 R40 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R41 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R44 2.71734 0.00000 -0.00000 0.00000 0.00000 2.71735 R45 2.62078 0.00000 -0.00000 0.00001 0.00001 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55365 0.00000 0.00000 -0.00001 -0.00001 1.55365 A2 1.87030 0.00000 0.00000 -0.00001 -0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00002 -0.00002 1.79476 A4 1.79499 -0.00000 0.00000 -0.00001 -0.00001 1.79498 A5 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A7 2.27353 -0.00000 -0.00000 -0.00000 -0.00001 2.27353 A8 1.94955 0.00000 0.00000 -0.00001 -0.00001 1.94955 A9 1.99859 0.00000 -0.00000 0.00002 0.00002 1.99861 A10 2.15961 0.00000 0.00000 -0.00002 -0.00001 2.15960 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 -0.00000 0.00001 0.00001 1.92423 A13 2.21695 0.00000 -0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00001 2.14200 A15 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A16 1.88819 -0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00001 -0.00001 1.96314 A19 1.87327 0.00000 -0.00000 0.00001 0.00001 1.87328 A20 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 0.00000 0.00001 0.00001 2.00580 A23 2.00202 -0.00000 0.00000 -0.00001 -0.00001 2.00201 A24 2.11736 -0.00000 -0.00000 0.00001 0.00001 2.11737 A25 2.10852 -0.00000 -0.00000 -0.00001 -0.00001 2.10851 A26 2.03196 0.00000 -0.00000 -0.00000 -0.00000 2.03196 A27 2.14730 -0.00000 -0.00000 -0.00000 -0.00001 2.14730 A28 1.94753 -0.00000 0.00000 -0.00001 -0.00001 1.94752 A29 2.07651 0.00000 -0.00000 0.00001 0.00001 2.07652 A30 2.10660 0.00000 0.00000 0.00001 0.00001 2.10661 A31 2.10011 -0.00000 -0.00000 0.00001 0.00000 2.10011 A32 2.08539 -0.00000 0.00000 -0.00001 -0.00001 2.08539 A33 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A35 2.07426 -0.00000 -0.00000 0.00001 0.00001 2.07427 A36 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A37 2.01753 -0.00000 0.00000 -0.00003 -0.00003 2.01750 A38 2.06528 -0.00000 -0.00000 0.00002 0.00002 2.06530 A39 2.18090 0.00000 -0.00000 0.00000 0.00000 2.18090 A40 2.15340 -0.00000 -0.00001 0.00004 0.00004 2.15343 A41 2.06066 0.00000 -0.00000 0.00002 0.00002 2.06068 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.08498 0.00000 0.00000 -0.00003 -0.00003 2.08496 A44 2.18385 0.00000 0.00000 -0.00002 -0.00002 2.18383 A45 2.03214 -0.00000 -0.00000 0.00001 0.00001 2.03215 A46 2.12844 -0.00000 -0.00001 0.00001 0.00000 2.12844 A47 1.93510 -0.00000 -0.00000 0.00001 0.00001 1.93511 A48 1.94950 0.00000 0.00000 0.00000 0.00001 1.94950 A49 1.99286 -0.00000 -0.00000 0.00001 0.00001 1.99287 A50 2.19238 0.00000 0.00000 -0.00001 -0.00001 2.19238 A51 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A52 1.93215 0.00000 -0.00000 0.00001 0.00001 1.93216 A53 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A54 2.25103 -0.00000 0.00000 -0.00001 -0.00001 2.25102 A55 1.99650 -0.00000 0.00000 -0.00001 -0.00000 1.99650 A56 2.07839 0.00000 0.00000 -0.00001 -0.00001 2.07838 A57 2.20828 0.00000 -0.00000 0.00001 0.00001 2.20829 A58 2.11658 0.00000 -0.00000 0.00001 0.00001 2.11659 A59 2.08746 -0.00000 0.00000 -0.00001 -0.00001 2.08745 A60 2.07914 0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 -0.00000 -0.00000 0.00001 0.00000 2.08712 A65 2.10227 0.00000 0.00000 -0.00001 -0.00001 2.10226 A66 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A67 2.10001 -0.00000 0.00000 -0.00001 -0.00001 2.10000 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 2.08732 -0.00000 -0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09335 A72 2.10252 0.00000 0.00000 -0.00001 -0.00001 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 -0.00000 0.00000 -0.00001 -0.00001 2.07832 A75 2.09869 -0.00000 -0.00000 0.00001 0.00001 2.09870 A76 3.14168 0.00000 -0.00000 -0.00002 -0.00002 3.14166 A77 3.14163 0.00000 -0.00000 0.00001 0.00001 3.14164 D1 0.00861 0.00000 -0.00000 -0.00001 -0.00001 0.00860 D2 3.13766 0.00000 -0.00000 0.00002 0.00002 3.13768 D3 -0.00905 -0.00000 0.00000 0.00000 0.00000 -0.00905 D4 3.13170 0.00000 0.00000 0.00002 0.00002 3.13173 D5 -0.89805 -0.00000 0.00001 -0.00001 -0.00000 -0.89805 D6 1.64439 -0.00000 0.00001 0.00002 0.00003 1.64441 D7 2.86394 -0.00000 0.00001 0.00002 0.00002 2.86396 D8 -0.00674 0.00000 0.00000 -0.00002 -0.00001 -0.00675 D9 3.13457 -0.00000 -0.00000 0.00003 0.00003 3.13459 D10 0.00551 -0.00000 -0.00000 0.00001 0.00000 0.00552 D11 -3.13134 -0.00000 -0.00000 0.00002 0.00002 -3.13132 D12 -0.00130 0.00000 0.00000 -0.00002 -0.00002 -0.00132 D13 3.13373 0.00000 -0.00000 0.00000 -0.00000 3.13373 D14 0.00508 -0.00000 -0.00000 0.00002 0.00002 0.00509 D15 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D16 -0.00283 0.00000 -0.00000 0.00001 0.00001 -0.00282 D17 3.13426 0.00000 0.00000 -0.00001 -0.00001 3.13426 D18 -3.13699 -0.00000 0.00001 -0.00002 -0.00001 -3.13700 D19 0.00010 -0.00000 0.00001 -0.00003 -0.00002 0.00008 D20 -0.82766 -0.00000 -0.00001 0.00004 0.00003 -0.82762 D21 -2.98093 -0.00000 -0.00001 0.00006 0.00004 -2.98089 D22 1.22529 -0.00000 -0.00001 0.00005 0.00004 1.22533 D23 2.30584 -0.00000 -0.00002 0.00007 0.00005 2.30588 D24 0.15256 -0.00000 -0.00002 0.00009 0.00006 0.15262 D25 -1.92441 -0.00000 -0.00002 0.00008 0.00006 -1.92435 D26 -0.00558 0.00000 -0.00000 0.00001 0.00001 -0.00557 D27 -3.13537 0.00000 -0.00000 -0.00002 -0.00002 -3.13539 D28 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D29 -3.13784 -0.00000 -0.00001 -0.00000 -0.00001 -3.13785 D30 1.20780 0.00000 -0.00001 0.00002 0.00001 1.20781 D31 -1.29199 -0.00000 -0.00001 -0.00001 -0.00002 -1.29200 D32 -2.59607 0.00000 -0.00001 -0.00000 -0.00001 -2.59608 D33 -2.96639 -0.00000 -0.00001 0.00001 0.00000 -2.96639 D34 0.81700 -0.00000 -0.00001 -0.00001 -0.00002 0.81698 D35 -0.48707 -0.00000 -0.00001 -0.00001 -0.00002 -0.48709 D36 -0.86412 -0.00000 -0.00001 0.00002 0.00001 -0.86411 D37 2.91928 -0.00000 -0.00001 -0.00001 -0.00002 2.91925 D38 1.61520 -0.00000 -0.00001 -0.00001 -0.00002 1.61518 D39 -0.03992 -0.00000 0.00001 -0.00003 -0.00002 -0.03994 D40 -2.56012 -0.00000 0.00000 0.00001 0.00002 -2.56010 D41 2.45096 0.00000 0.00001 0.00000 0.00001 2.45097 D42 -0.06923 0.00000 0.00001 0.00004 0.00004 -0.06919 D43 0.07405 -0.00000 -0.00001 0.00000 -0.00001 0.07405 D44 2.66946 -0.00000 -0.00000 -0.00001 -0.00002 2.66945 D45 -2.39735 -0.00000 -0.00001 0.00003 0.00002 -2.39734 D46 0.19805 -0.00000 -0.00000 0.00001 0.00001 0.19806 D47 -2.87008 0.00000 -0.00000 -0.00000 -0.00000 -2.87009 D48 0.28659 0.00000 0.00000 -0.00004 -0.00004 0.28656 D49 -0.28107 -0.00000 -0.00000 -0.00003 -0.00003 -0.28110 D50 2.87561 0.00000 0.00000 -0.00007 -0.00007 2.87554 D51 2.29942 0.00000 0.00000 -0.00002 -0.00001 2.29940 D52 -0.82709 0.00000 0.00001 -0.00005 -0.00005 -0.82714 D53 0.06214 0.00000 0.00001 0.00001 0.00002 0.06216 D54 3.06653 0.00000 0.00001 -0.00001 -0.00000 3.06653 D55 -2.48425 0.00000 0.00000 0.00004 0.00005 -2.48421 D56 0.52014 0.00000 0.00000 0.00002 0.00003 0.52017 D57 1.22943 0.00000 0.00000 0.00003 0.00003 1.22946 D58 -2.04937 0.00000 0.00000 0.00001 0.00001 -2.04936 D59 -0.20649 -0.00000 -0.00001 0.00003 0.00003 -0.20647 D60 -2.55850 -0.00000 -0.00000 0.00000 0.00000 -2.55850 D61 2.32194 -0.00000 -0.00001 0.00004 0.00004 2.32198 D62 -0.03007 -0.00000 -0.00000 0.00001 0.00001 -0.03006 D63 3.13396 0.00000 0.00001 -0.00003 -0.00002 3.13394 D64 -0.21001 -0.00000 -0.00000 0.00001 0.00001 -0.20999 D65 -0.02282 0.00000 -0.00000 0.00001 0.00001 -0.02281 D66 2.91640 -0.00000 -0.00001 0.00005 0.00005 2.91644 D67 -2.83375 -0.00000 -0.00000 0.00004 0.00003 -2.83372 D68 0.50801 -0.00000 -0.00001 0.00008 0.00007 0.50808 D69 0.50609 0.00000 0.00000 -0.00000 0.00000 0.50609 D70 -2.43534 -0.00000 -0.00000 0.00004 0.00004 -2.43530 D71 -0.27035 -0.00000 -0.00000 0.00000 0.00000 -0.27035 D72 2.65604 0.00000 0.00000 -0.00004 -0.00004 2.65600 D73 2.74673 0.00000 -0.00000 -0.00003 -0.00004 2.74670 D74 -0.25209 -0.00000 -0.00000 -0.00001 -0.00001 -0.25211 D75 -0.11266 -0.00000 0.00001 0.00010 0.00011 -0.11255 D76 3.01569 -0.00000 0.00001 0.00013 0.00014 3.01583 D77 1.20690 -0.00000 0.00001 0.00008 0.00009 1.20699 D78 -1.94793 -0.00000 0.00001 0.00011 0.00012 -1.94782 D79 -2.72997 -0.00000 -0.00000 0.00012 0.00011 -2.72985 D80 0.39839 -0.00000 -0.00000 0.00014 0.00014 0.39853 D81 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D82 -3.13938 0.00000 0.00001 -0.00000 0.00000 -3.13938 D83 -3.13253 -0.00000 -0.00000 -0.00002 -0.00002 -3.13255 D84 0.00314 -0.00000 0.00001 -0.00002 -0.00001 0.00312 D85 -3.06051 -0.00000 -0.00000 -0.00010 -0.00010 -3.06061 D86 0.08241 -0.00000 -0.00001 -0.00012 -0.00012 0.08228 D87 0.08726 -0.00000 -0.00001 -0.00010 -0.00011 0.08716 D88 -3.05301 -0.00000 -0.00001 -0.00011 -0.00013 -3.05314 D89 -3.13546 -0.00000 -0.00001 -0.00002 -0.00002 -3.13549 D90 0.01174 -0.00000 -0.00001 -0.00001 -0.00002 0.01172 D91 0.00481 0.00000 -0.00000 0.00000 0.00000 0.00481 D92 -3.13117 -0.00000 -0.00000 0.00001 0.00000 -3.13117 D93 3.13656 0.00000 0.00001 0.00002 0.00002 3.13658 D94 -0.00393 0.00000 0.00000 0.00001 0.00001 -0.00391 D95 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D96 3.13896 -0.00000 -0.00000 -0.00001 -0.00001 3.13895 D97 -0.00245 -0.00000 -0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00003 0.00002 -3.14134 D99 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D100 -0.00529 0.00000 -0.00000 0.00002 0.00002 -0.00527 D101 -0.00103 0.00000 0.00000 -0.00001 -0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13789 0.00000 0.00000 -0.00003 -0.00003 3.13787 D104 -0.00214 0.00000 0.00001 -0.00003 -0.00002 -0.00216 D105 0.00208 0.00000 -0.00000 0.00001 0.00001 0.00209 D106 -3.14067 0.00000 0.00000 -0.00001 -0.00001 -3.14068 D107 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D109 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00001 0.00001 0.00001 -3.14009 D112 0.00038 0.00000 -0.00000 0.00002 0.00002 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.187318D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647695 5.300734 7.297143 2 9 0 -1.111887 7.920117 3.843081 3 9 0 3.888194 9.620386 3.883418 4 8 0 3.115681 5.624547 4.903912 5 1 0 3.257639 5.387606 3.965794 6 7 0 5.256008 7.457553 0.950087 7 7 0 4.349541 6.053508 2.457948 8 7 0 4.951240 7.088890 3.082007 9 7 0 2.054301 7.542755 8.479316 10 7 0 -0.391622 9.413794 15.446210 11 6 0 4.555540 6.320545 1.180894 12 6 0 5.483208 7.915176 2.169638 13 6 0 4.939656 7.174027 4.534408 14 6 0 3.540012 6.927134 5.063325 15 6 0 2.419476 8.005265 4.927473 16 6 0 1.063675 7.508778 4.595497 17 6 0 0.117016 8.359286 4.155226 18 6 0 0.345169 9.790679 4.256676 19 6 0 1.632707 10.179563 4.202690 20 6 0 2.658442 9.344319 4.365231 21 6 0 3.075665 7.577928 6.296651 22 6 0 2.296564 6.917808 7.364925 23 6 0 1.009752 5.522372 8.872522 24 6 0 1.324004 6.764984 9.351263 25 6 0 0.953294 7.318407 10.667549 26 6 0 0.295447 6.536268 11.626447 27 6 0 -0.053670 7.070317 12.856442 28 6 0 0.257399 8.404938 13.144005 29 6 0 0.917584 9.195988 12.197623 30 6 0 1.261036 8.651214 10.969357 31 6 0 -0.102143 8.963729 14.419233 32 1 0 4.187506 5.673230 0.398146 33 1 0 6.010882 8.819081 2.437448 34 1 0 0.834834 6.457933 4.722919 35 1 0 -0.486408 10.426486 4.555419 36 1 0 3.702750 8.372103 6.689545 37 1 0 0.446067 4.733498 9.348541 38 1 0 0.055910 5.499287 11.418154 39 1 0 -0.562261 6.461558 13.595324 40 1 0 1.156197 10.228431 12.427125 41 1 0 1.771802 9.254434 10.228453 42 1 0 5.325972 8.149081 4.820177 43 1 0 5.585126 6.392261 4.943758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138775 0.000000 3 F 5.944135 5.281415 0.000000 4 O 2.826198 4.926189 4.195820 0.000000 5 H 3.700994 5.051874 4.280281 0.977936 0.000000 6 N 7.612943 7.009527 3.892709 4.855269 4.168050 7 N 5.593250 5.935488 3.868775 2.772933 1.977188 8 N 5.646085 6.166983 2.860209 2.972021 2.558071 9 N 2.567005 5.626884 5.366749 4.193991 5.144373 10 N 9.353254 11.721026 12.331166 11.738808 12.701467 11 C 6.848655 6.462630 4.317167 4.051971 3.211010 12 C 6.916485 6.804095 2.896351 4.281170 3.816797 13 C 4.688170 6.136428 2.741173 2.421632 2.518690 14 C 3.349027 4.910720 2.960915 1.379203 1.911663 15 C 3.677699 3.695088 2.419876 2.480539 2.911955 16 C 3.537715 2.338460 3.597757 2.802887 3.115987 17 C 4.644282 1.341829 3.985729 4.126902 4.327849 18 C 5.576793 2.406880 3.566701 5.044929 5.287168 19 C 5.777442 3.573123 2.345600 4.841394 5.065509 20 C 5.095910 4.064034 1.349314 3.786285 4.021712 21 C 2.868047 4.865458 3.264281 2.399379 3.203673 22 C 1.743718 5.002554 4.685948 2.898285 3.849581 23 C 1.714035 5.962031 7.068968 4.493912 5.398810 24 C 2.543268 6.132534 6.680249 4.928452 5.885525 25 C 3.989089 7.155445 7.741911 6.384715 7.345170 26 C 4.700850 8.029721 9.076019 7.346933 8.293348 27 C 6.077160 9.114969 10.127009 8.682038 9.635348 28 C 6.764230 9.413670 10.020902 9.154206 10.116586 29 C 6.302442 8.691661 8.839155 8.413385 9.367105 30 C 4.986018 7.546461 7.619172 7.027805 7.980442 31 C 8.197782 10.675379 11.285274 10.585172 11.547779 32 H 7.361083 6.708177 5.274158 4.631750 3.697883 33 H 7.418410 7.315585 2.690487 4.966959 4.657382 34 H 2.937088 2.588787 4.475363 2.435068 2.754782 35 H 6.192317 2.679652 4.498725 6.012913 6.305225 36 H 3.745095 5.611362 3.076841 3.328994 4.064993 37 H 2.444157 6.549187 8.099228 5.260755 6.107927 38 H 4.422209 8.037779 9.404366 7.198141 8.111795 39 H 6.774844 9.876018 11.140282 9.474624 10.415031 40 H 7.130251 9.173784 8.990465 9.035156 9.972150 41 H 4.923385 7.132253 6.698694 6.582767 7.508726 42 H 5.270499 6.515609 2.260411 3.356437 3.554394 43 H 4.715211 6.956710 3.797984 2.586335 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250926 0.000000 8 N 2.184921 1.350373 0.000000 9 N 8.182144 6.613838 6.142409 0.000000 10 N 15.679929 14.229023 13.668389 7.617147 0.000000 11 C 1.355255 1.320837 2.088340 7.811335 15.412392 12 C 1.322249 2.198665 1.340953 7.190837 14.595439 13 C 3.609407 2.432177 1.454940 4.901381 12.349352 14 C 4.488286 2.864707 2.437898 3.775622 11.377413 15 C 4.915842 3.692297 3.264248 3.600397 10.978618 16 C 5.555834 4.181369 4.192865 4.008310 11.112378 17 C 6.123338 5.109953 5.112281 4.808072 11.351521 18 C 6.363438 5.765142 5.467669 5.079861 11.220097 19 C 5.578268 5.239241 4.671280 5.041828 11.449936 20 C 4.687264 4.162569 3.462737 4.531702 11.493294 21 C 5.775304 4.322298 3.753782 2.410072 9.955245 22 C 7.085180 5.388891 5.041820 1.300430 8.874878 23 C 9.194596 7.251418 7.177699 2.308168 7.766619 24 C 9.301616 7.561605 7.250195 1.377879 6.863522 25 C 10.628347 8.973963 8.577686 2.459860 5.388418 26 C 11.808497 10.036439 9.746243 3.743129 4.831440 27 C 13.042390 11.338027 10.981305 4.881186 3.508987 28 C 13.212694 11.681895 11.180695 5.072627 2.595990 29 C 12.179949 10.794202 10.188459 4.225058 3.509241 30 C 10.852206 9.419714 8.846962 2.838706 4.832703 31 C 14.573821 13.090425 12.553263 6.477039 1.158031 32 H 2.151777 2.100869 3.128976 8.564519 16.168007 33 H 2.153099 3.226278 2.128817 7.334011 14.511155 34 H 5.897480 4.200811 4.476102 4.095663 11.190633 35 H 7.401913 6.848994 6.548168 5.492548 10.938183 36 H 6.015845 4.868330 4.027368 2.570697 9.722560 37 H 10.054355 8.028687 8.069319 3.351700 7.732300 38 H 11.851424 9.951267 9.797062 4.099524 5.634615 39 H 13.955153 12.179223 11.887896 5.847130 3.488637 40 H 12.498344 11.269956 10.563631 4.858461 3.489162 41 H 10.072563 8.790416 8.116039 2.463561 5.650733 42 H 3.932010 3.305294 2.070185 4.945782 12.132722 43 H 4.146393 2.796548 2.086437 5.127429 12.456029 11 12 13 14 15 11 C 0.000000 12 C 2.093091 0.000000 13 C 3.481670 2.537102 0.000000 14 C 4.058634 3.622935 1.516480 0.000000 15 C 4.630108 4.123132 2.682679 1.560905 0.000000 16 C 5.026383 5.057887 3.890889 2.586391 1.481521 17 C 5.718706 5.738972 4.980609 3.820026 2.454183 18 C 6.263344 5.854288 5.294650 4.365501 2.817875 19 C 5.706682 4.907862 4.480982 3.867403 2.423198 20 C 4.783533 3.852581 3.153209 2.665950 1.471831 21 C 5.471929 4.789805 2.596748 1.469778 1.577292 22 C 6.610743 6.175795 3.881160 2.616030 2.671862 23 C 8.507105 8.406305 6.082051 4.783885 4.869856 24 C 8.797459 8.378404 6.036750 4.829430 4.723164 25 C 10.196495 9.648354 7.316238 6.184782 5.964054 26 C 11.282930 10.874074 8.501319 7.331750 7.179534 27 C 12.574792 12.065595 9.705685 8.582991 8.358178 28 C 12.881566 12.164937 9.877441 8.846290 8.505629 29 C 11.952875 11.092605 8.887647 7.932405 7.518550 30 C 10.587718 9.787928 7.557969 6.561051 6.185757 31 C 14.280548 13.503636 11.239775 10.244318 9.867661 32 H 1.080352 3.137411 4.463942 4.873952 5.392506 33 H 3.152718 1.080374 2.872451 4.071842 4.445303 34 H 5.138916 5.500016 4.171077 2.766588 2.224223 35 H 7.325804 6.901807 6.326223 5.358684 3.800644 36 H 5.939813 4.879382 2.758612 2.181516 2.210489 37 H 9.279922 9.329122 7.023134 5.722553 5.843343 38 H 11.212610 10.992139 8.604748 7.386580 7.348150 39 H 13.428695 13.007959 10.624449 9.478419 9.295453 40 H 12.381632 11.370585 9.270325 8.414671 7.923580 41 H 9.910359 8.972883 6.839995 5.934765 5.484550 42 H 4.145056 2.665481 1.087030 2.177597 2.912029 43 H 3.901838 3.166291 1.093324 2.117280 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346612 0.000000 18 C 2.416221 1.453008 0.000000 19 C 2.758838 2.369173 1.346068 0.000000 20 C 2.442441 2.733723 2.358444 1.332736 0.000000 21 C 2.635680 3.734946 4.063665 3.638036 2.650395 22 C 3.088526 4.138896 4.660745 4.591240 3.875188 23 C 4.716107 5.576553 6.321879 6.624563 6.135237 24 C 4.820614 5.567533 6.005645 6.185665 5.770114 25 C 6.076038 6.647792 6.897916 7.102268 6.836012 26 C 7.139342 7.692489 8.056500 8.376994 8.135979 27 C 8.347690 8.797826 9.028589 9.348728 9.199310 28 C 8.633086 8.989992 8.995144 9.218887 9.149553 29 C 7.788475 8.125339 7.983731 8.086889 8.024896 30 C 6.478441 6.915662 6.870028 6.947069 6.785839 31 C 9.999091 10.284126 10.205955 10.433874 10.433055 32 H 5.544845 6.156251 6.826799 6.427176 5.617179 33 H 5.554182 6.156284 6.029420 4.912781 3.902702 34 H 1.082995 2.110137 3.400639 3.841584 3.432887 35 H 3.304147 2.190341 1.088586 2.162414 3.331267 36 H 3.477800 4.390948 4.382302 3.706271 2.727310 37 H 5.538506 6.342329 7.177211 7.586009 7.140565 38 H 7.183474 7.805988 8.353831 8.743809 8.444002 39 H 9.205283 9.652888 9.955744 10.337457 10.192049 40 H 8.290927 8.543881 8.222264 8.238372 8.248183 41 H 5.939609 6.357963 6.163194 6.097952 5.930563 42 H 4.315976 5.255432 5.274541 4.259619 2.958257 43 H 4.670270 5.864400 6.283190 5.523989 4.197001 21 22 23 24 25 21 C 0.000000 22 C 1.477825 0.000000 23 C 3.889527 2.424041 0.000000 24 C 3.613841 2.216928 1.368222 0.000000 25 C 4.865856 3.587782 2.539891 1.475232 0.000000 26 C 6.100934 4.723411 3.020317 2.507330 1.401424 27 C 7.285689 5.975251 4.404386 3.778557 2.422144 28 C 7.450693 6.306150 5.207762 4.267551 2.792429 29 C 6.488213 5.517850 4.955830 3.765199 2.422337 30 C 5.126304 4.131458 3.774852 2.485971 1.400774 31 C 8.831492 7.726763 6.621575 5.705497 4.230387 32 H 6.297335 7.325342 9.051847 9.463079 10.891619 33 H 5.004939 6.456859 8.791461 8.601569 9.775776 34 H 2.958436 3.054232 4.257356 4.664241 6.007751 35 H 4.882063 5.286690 6.702702 6.299549 7.006500 36 H 1.085503 2.132715 4.487605 3.914844 4.949172 37 H 4.931491 3.482856 1.080119 2.213079 2.945983 38 H 6.298370 4.843697 2.718563 2.735341 2.162846 39 H 8.231125 6.870147 5.065388 4.654258 3.406313 40 H 6.949261 6.155204 5.899460 4.635142 3.406687 41 H 4.468757 3.732960 4.043211 2.677189 2.147315 42 H 2.751377 4.143560 6.476948 6.201791 7.348611 43 H 3.087640 4.117388 6.093106 6.141838 7.421145 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407563 1.400239 0.000000 29 C 2.790593 2.428138 1.399015 0.000000 30 C 2.416014 2.790838 2.407704 1.386859 0.000000 31 C 3.721599 2.455539 1.437958 2.455471 3.722576 32 H 11.915020 13.234371 13.614878 12.740874 11.365874 33 H 11.059618 12.181643 12.161598 11.015660 9.766406 34 H 6.925011 8.204795 8.662503 7.960842 6.634012 35 H 8.108301 8.964269 8.854588 7.866931 6.880680 36 H 6.273198 7.337299 7.316528 6.226947 4.935247 37 H 2.908869 4.244506 5.283996 5.315395 4.317374 38 H 1.084478 2.132796 3.385553 3.875004 3.404172 39 H 2.148889 1.084066 2.156909 3.408903 3.874882 40 H 3.874796 3.409072 2.155662 1.084225 2.150277 41 H 3.394472 3.874151 3.393451 2.147263 1.083372 42 H 8.615838 9.730665 9.748949 8.657749 7.388386 43 H 8.524070 9.739936 9.983967 9.070027 7.752964 31 32 33 34 35 31 C 0.000000 32 H 15.027287 0.000000 33 H 13.451884 4.168913 0.000000 34 H 10.058601 5.528094 6.131058 0.000000 35 H 9.979086 7.856325 7.020280 4.186066 0.000000 36 H 8.635700 6.862988 4.858765 3.969459 5.130695 37 H 6.626259 9.746334 9.768438 4.951889 7.500244 38 H 4.586264 11.770340 11.275452 6.808223 8.465727 39 H 2.674209 14.048034 13.162915 8.981730 9.871489 40 H 2.674208 13.214954 11.195887 8.583397 8.043701 41 H 4.599872 10.737577 8.880264 6.245737 6.217438 42 H 11.057575 5.194256 2.568151 4.799975 6.248234 43 H 11.346458 4.809671 3.514586 4.755876 7.299952 36 37 38 39 40 36 H 0.000000 37 H 5.560189 0.000000 38 H 6.626633 2.240971 0.000000 39 H 8.338483 4.694474 2.459303 0.000000 40 H 6.546045 6.338474 4.959179 4.301990 0.000000 41 H 4.126855 4.792774 4.296604 4.958209 2.482297 42 H 2.485784 7.482364 8.850326 10.701506 8.920559 43 H 3.242049 6.968754 8.560808 10.613424 9.504335 41 42 43 41 H 0.000000 42 H 6.565316 0.000000 43 H 7.117687 1.780126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277871 0.0637792 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4102871409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000183 -0.000110 0.000073 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. 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 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2228 2135. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000905 -0.000000599 -0.000001122 2 9 0.000002070 0.000003154 0.000001298 3 9 0.000003865 0.000000070 0.000000156 4 8 0.000001019 0.000000538 -0.000000163 5 1 -0.000000342 0.000000157 -0.000003987 6 7 -0.000002227 0.000002051 0.000008953 7 7 -0.000002447 0.000001047 -0.000003042 8 7 0.000005349 0.000005843 -0.000000352 9 7 -0.000001922 -0.000002585 0.000004234 10 7 -0.000001140 -0.000002277 0.000001922 11 6 0.000001069 -0.000005512 -0.000008255 12 6 0.000003659 0.000009437 0.000001287 13 6 0.000001985 0.000001789 0.000000132 14 6 0.000001995 0.000001395 0.000004637 15 6 -0.000000693 0.000004693 -0.000003145 16 6 0.000004725 -0.000000846 0.000001257 17 6 -0.000004493 0.000003497 -0.000003625 18 6 -0.000000815 -0.000002456 0.000002601 19 6 0.000000893 0.000004003 0.000000730 20 6 -0.000003903 -0.000003215 0.000004821 21 6 0.000003139 0.000000269 -0.000003103 22 6 -0.000002086 0.000001650 -0.000004245 23 6 -0.000001222 0.000000565 0.000004399 24 6 -0.000000766 -0.000001149 -0.000000091 25 6 0.000000373 -0.000005232 -0.000000728 26 6 -0.000000182 -0.000000831 0.000000149 27 6 0.000000420 -0.000007944 -0.000002669 28 6 0.000000912 0.000001049 0.000000129 29 6 -0.000000748 -0.000002732 -0.000003539 30 6 -0.000000457 0.000001728 0.000003748 31 6 0.000000798 -0.000005370 -0.000001819 32 1 -0.000001270 0.000002259 -0.000001073 33 1 -0.000000241 -0.000000133 0.000000163 34 1 0.000000030 0.000001959 0.000000490 35 1 -0.000000422 0.000000827 0.000000644 36 1 -0.000000586 -0.000000489 -0.000000507 37 1 -0.000000564 -0.000001225 -0.000001280 38 1 -0.000000684 -0.000002043 -0.000001367 39 1 -0.000001817 -0.000002667 -0.000000494 40 1 0.000000183 -0.000001735 0.000001947 41 1 -0.000000840 -0.000001172 0.000002012 42 1 0.000000160 -0.000000312 -0.000000252 43 1 -0.000001874 0.000002542 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009437 RMS 0.000002751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007887 RMS 0.000001679 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 1.47D-09 DEPred=-2.19D-10 R=-6.74D+00 Trust test=-6.74D+00 RLast= 4.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00076 0.00198 0.00260 0.00488 Eigenvalues --- 0.00609 0.00945 0.01015 0.01479 0.01583 Eigenvalues --- 0.01690 0.01769 0.01844 0.01912 0.01963 Eigenvalues --- 0.02042 0.02063 0.02127 0.02143 0.02153 Eigenvalues --- 0.02176 0.02204 0.02267 0.02285 0.02307 Eigenvalues --- 0.02437 0.02522 0.02696 0.02848 0.03062 Eigenvalues --- 0.03225 0.03405 0.03714 0.04896 0.05114 Eigenvalues --- 0.05548 0.05940 0.06432 0.06570 0.07017 Eigenvalues --- 0.07239 0.07857 0.08949 0.09342 0.11613 Eigenvalues --- 0.12168 0.12858 0.13588 0.14129 0.15078 Eigenvalues --- 0.15118 0.15267 0.15664 0.15888 0.16003 Eigenvalues --- 0.16065 0.17270 0.17614 0.18879 0.20018 Eigenvalues --- 0.21589 0.21650 0.22095 0.22402 0.22617 Eigenvalues --- 0.23200 0.24121 0.24599 0.24767 0.24971 Eigenvalues --- 0.25410 0.25460 0.27250 0.27720 0.28675 Eigenvalues --- 0.29499 0.30115 0.31043 0.31293 0.32054 Eigenvalues --- 0.32401 0.33388 0.33967 0.34396 0.34528 Eigenvalues --- 0.35022 0.35093 0.35190 0.35412 0.35427 Eigenvalues --- 0.35490 0.35631 0.35777 0.35960 0.36060 Eigenvalues --- 0.36226 0.36846 0.37559 0.39663 0.41474 Eigenvalues --- 0.42504 0.42589 0.43890 0.45620 0.45858 Eigenvalues --- 0.46237 0.47229 0.48319 0.48836 0.49052 Eigenvalues --- 0.50039 0.50185 0.51873 0.52421 0.52899 Eigenvalues --- 0.54847 0.55920 0.56392 0.61323 0.62075 Eigenvalues --- 0.63768 0.66503 1.28898 Eigenvalue 1 is 1.13D-07 Eigenvector: D87 D85 D88 D86 D75 1 0.44513 0.44139 0.43849 0.43476 -0.13833 D77 D79 D6 D7 D27 1 -0.11932 -0.11274 0.09664 0.09007 -0.08050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.87341051D-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=T Rises=F RFO-DIIS coefs: 0.24576 2.22790 -1.47365 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027126 RMS(Int)= 0.00000003 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 3.29515 0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00001 0.00001 0.00001 3.23907 R3 2.53569 -0.00000 -0.00001 -0.00000 -0.00001 2.53568 R4 2.54983 0.00000 0.00001 0.00001 0.00002 2.54985 R5 1.84803 0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60632 0.00000 0.00000 -0.00002 -0.00002 2.60630 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49869 0.00000 -0.00000 -0.00001 -0.00001 2.49868 R9 2.55183 0.00001 0.00001 0.00001 0.00002 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53403 -0.00000 0.00000 0.00001 0.00001 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00001 2.60381 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 2.04161 -0.00000 -0.00000 -0.00000 -0.00001 2.04160 R18 2.86573 0.00000 0.00001 -0.00001 -0.00000 2.86573 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00001 2.05418 R20 2.06608 -0.00000 -0.00001 -0.00001 -0.00001 2.06607 R21 2.94968 0.00000 0.00001 0.00003 0.00004 2.94973 R22 2.77748 0.00000 -0.00000 -0.00001 -0.00002 2.77746 R23 2.79967 -0.00000 -0.00001 0.00000 -0.00001 2.79966 R24 2.78136 -0.00001 -0.00001 -0.00001 -0.00003 2.78133 R25 2.98065 -0.00000 0.00001 -0.00001 -0.00001 2.98064 R26 2.54473 0.00000 0.00001 0.00001 0.00001 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04657 R28 2.74579 -0.00000 -0.00001 -0.00001 -0.00002 2.74577 R29 2.54370 0.00000 0.00001 0.00000 0.00001 2.54371 R30 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 0.00001 0.00001 0.00001 2.51852 R32 2.79268 0.00001 0.00001 0.00001 0.00001 2.79270 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58557 -0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00001 2.64709 R39 2.61847 -0.00000 -0.00000 -0.00000 -0.00001 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R44 2.71735 -0.00000 -0.00000 0.00000 -0.00000 2.71735 R45 2.62078 -0.00000 -0.00001 -0.00000 -0.00001 2.62077 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79476 0.00001 0.00001 0.00001 0.00003 1.79478 A4 1.79498 0.00000 0.00000 -0.00000 0.00000 1.79498 A5 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A6 2.09746 -0.00000 -0.00001 -0.00001 -0.00001 2.09745 A7 2.27353 0.00000 0.00000 0.00001 0.00001 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00001 1.94955 A9 1.99861 -0.00001 -0.00001 -0.00000 -0.00002 1.99860 A10 2.15960 0.00000 0.00001 0.00001 0.00001 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A12 1.92423 -0.00000 -0.00001 -0.00001 -0.00002 1.92421 A13 2.21695 0.00000 0.00000 0.00001 0.00001 2.21696 A14 2.14200 0.00000 0.00001 0.00000 0.00001 2.14201 A15 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00001 -0.00001 1.90414 A18 1.96314 -0.00000 0.00001 0.00000 0.00001 1.96315 A19 1.87328 -0.00000 -0.00001 0.00000 -0.00001 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00001 0.00001 1.97950 A22 2.00580 0.00000 -0.00000 0.00001 0.00000 2.00580 A23 2.00201 0.00000 0.00000 0.00002 0.00002 2.00203 A24 2.11737 0.00000 -0.00001 -0.00001 -0.00002 2.11735 A25 2.10851 0.00000 0.00001 -0.00002 -0.00001 2.10850 A26 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 A27 2.14730 -0.00000 0.00000 0.00000 0.00001 2.14730 A28 1.94752 0.00000 0.00001 -0.00000 0.00001 1.94752 A29 2.07652 -0.00000 -0.00000 -0.00002 -0.00002 2.07650 A30 2.10661 -0.00000 -0.00001 0.00002 0.00001 2.10662 A31 2.10011 0.00000 -0.00000 -0.00001 -0.00001 2.10010 A32 2.08539 -0.00000 0.00000 0.00000 0.00001 2.08540 A33 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10967 0.00000 0.00000 0.00000 0.00001 2.10968 A35 2.07427 -0.00000 -0.00000 -0.00000 -0.00001 2.07426 A36 2.08172 -0.00000 -0.00000 -0.00000 -0.00001 2.08171 A37 2.01750 0.00000 0.00002 -0.00000 0.00001 2.01752 A38 2.06530 -0.00000 -0.00001 -0.00001 -0.00002 2.06528 A39 2.18090 0.00000 -0.00000 0.00001 0.00001 2.18091 A40 2.15343 -0.00000 -0.00003 -0.00000 -0.00003 2.15341 A41 2.06068 -0.00000 -0.00001 -0.00000 -0.00002 2.06066 A42 2.12901 0.00000 -0.00000 0.00001 0.00001 2.12903 A43 2.08496 0.00000 0.00002 -0.00001 0.00001 2.08497 A44 2.18383 0.00000 0.00001 -0.00000 0.00001 2.18383 A45 2.03215 -0.00000 -0.00000 0.00001 0.00000 2.03215 A46 2.12844 -0.00000 0.00000 -0.00000 -0.00000 2.12844 A47 1.93511 -0.00000 -0.00001 -0.00000 -0.00001 1.93510 A48 1.94950 -0.00000 -0.00001 -0.00000 -0.00001 1.94949 A49 1.99287 -0.00000 -0.00001 -0.00000 -0.00001 1.99286 A50 2.19238 0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93216 -0.00000 -0.00000 -0.00000 -0.00001 1.93215 A53 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.09999 A54 2.25102 0.00000 0.00000 0.00002 0.00002 2.25104 A55 1.99650 0.00000 0.00000 0.00000 0.00000 1.99650 A56 2.07838 0.00000 0.00000 -0.00000 0.00000 2.07838 A57 2.20829 -0.00000 -0.00001 -0.00000 -0.00001 2.20829 A58 2.11659 -0.00000 -0.00001 -0.00000 -0.00001 2.11658 A59 2.08745 0.00000 0.00000 0.00001 0.00001 2.08747 A60 2.07914 0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 0.00000 2.10662 A62 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A63 2.07531 0.00000 0.00000 -0.00001 -0.00000 2.07530 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08711 A65 2.10226 0.00000 0.00000 0.00001 0.00001 2.10227 A66 2.09380 0.00000 -0.00000 -0.00000 -0.00000 2.09380 A67 2.10000 0.00000 0.00000 0.00000 0.00001 2.10001 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09229 -0.00000 -0.00001 0.00000 -0.00000 2.09228 A70 2.08732 -0.00000 -0.00000 -0.00000 -0.00000 2.08732 A71 2.09335 -0.00000 -0.00000 -0.00000 -0.00001 2.09334 A72 2.10252 0.00000 0.00000 0.00001 0.00001 2.10253 A73 2.10617 0.00000 -0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00001 0.00001 2.07832 A75 2.09870 -0.00000 -0.00000 -0.00001 -0.00001 2.09869 A76 3.14166 0.00000 0.00001 -0.00001 0.00000 3.14166 A77 3.14164 -0.00000 -0.00001 -0.00002 -0.00003 3.14162 D1 0.00860 -0.00000 0.00000 -0.00000 0.00000 0.00860 D2 3.13768 -0.00000 -0.00002 0.00006 0.00004 3.13772 D3 -0.00905 0.00000 -0.00000 0.00002 0.00002 -0.00903 D4 3.13173 -0.00000 -0.00002 0.00002 -0.00000 3.13173 D5 -0.89805 0.00000 -0.00000 0.00010 0.00010 -0.89795 D6 1.64441 -0.00000 -0.00002 0.00010 0.00008 1.64449 D7 2.86396 -0.00000 -0.00002 0.00010 0.00008 2.86404 D8 -0.00675 0.00000 0.00001 0.00002 0.00003 -0.00672 D9 3.13459 -0.00000 -0.00002 0.00001 -0.00001 3.13458 D10 0.00552 -0.00000 -0.00000 -0.00001 -0.00001 0.00550 D11 -3.13132 -0.00000 -0.00001 -0.00001 -0.00002 -3.13135 D12 -0.00132 0.00000 0.00001 0.00001 0.00002 -0.00130 D13 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D14 0.00509 -0.00000 -0.00001 -0.00002 -0.00003 0.00507 D15 -3.13625 0.00000 0.00001 -0.00000 0.00001 -3.13624 D16 -0.00282 -0.00000 -0.00001 0.00000 -0.00000 -0.00283 D17 3.13426 -0.00000 0.00000 0.00000 0.00001 3.13427 D18 -3.13700 0.00000 0.00000 0.00001 0.00002 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D55 -2.48421 -0.00000 -0.00004 0.00005 0.00001 -2.48420 D56 0.52017 -0.00000 -0.00002 0.00006 0.00003 0.52020 D57 1.22946 0.00000 -0.00003 0.00005 0.00002 1.22948 D58 -2.04936 0.00000 -0.00001 0.00006 0.00005 -2.04931 D59 -0.20647 -0.00000 -0.00002 0.00000 -0.00001 -0.20648 D60 -2.55850 0.00000 0.00000 0.00002 0.00002 -2.55848 D61 2.32198 -0.00000 -0.00003 0.00001 -0.00002 2.32196 D62 -0.03006 -0.00000 -0.00001 0.00002 0.00001 -0.03004 D63 3.13394 0.00000 0.00001 0.00003 0.00004 3.13398 D64 -0.20999 -0.00000 -0.00001 0.00001 -0.00000 -0.20999 D65 -0.02281 0.00000 -0.00001 -0.00001 -0.00002 -0.02283 D66 2.91644 -0.00000 -0.00003 -0.00003 -0.00006 2.91638 D67 -2.83372 -0.00000 -0.00002 0.00000 -0.00002 -2.83374 D68 0.50808 -0.00000 -0.00005 0.00003 -0.00002 0.50806 D69 0.50609 0.00000 -0.00000 0.00002 0.00002 0.50611 D70 -2.43530 -0.00000 -0.00003 0.00004 0.00002 -2.43528 D71 -0.27035 -0.00000 0.00000 -0.00001 -0.00001 -0.27036 D72 2.65600 -0.00000 0.00003 -0.00004 -0.00001 2.65599 D73 2.74670 0.00000 0.00003 -0.00002 0.00001 2.74670 D74 -0.25211 0.00000 0.00001 -0.00003 -0.00002 -0.25212 D75 -0.11255 -0.00000 -0.00008 -0.00011 -0.00019 -0.11275 D76 3.01583 -0.00000 -0.00011 -0.00004 -0.00015 3.01568 D77 1.20699 0.00000 -0.00007 -0.00009 -0.00016 1.20683 D78 -1.94782 0.00000 -0.00009 -0.00003 -0.00012 -1.94793 D79 -2.72985 -0.00000 -0.00009 -0.00010 -0.00019 -2.73004 D80 0.39853 -0.00000 -0.00011 -0.00004 -0.00015 0.39838 D81 0.00814 -0.00000 0.00000 -0.00003 -0.00003 0.00810 D82 -3.13938 -0.00000 -0.00001 0.00000 -0.00000 -3.13938 D83 -3.13255 0.00000 0.00002 -0.00003 -0.00001 -3.13256 D84 0.00312 0.00000 0.00001 0.00001 0.00001 0.00314 D85 -3.06061 -0.00000 0.00008 -0.00034 -0.00026 -3.06087 D86 0.08228 0.00000 0.00010 -0.00034 -0.00025 0.08204 D87 0.08716 -0.00000 0.00009 -0.00038 -0.00029 0.08686 D88 -3.05314 0.00000 0.00011 -0.00038 -0.00028 -3.05341 D89 -3.13549 0.00000 0.00002 -0.00003 -0.00001 -3.13549 D90 0.01172 0.00000 0.00002 -0.00008 -0.00006 0.01165 D91 0.00481 -0.00000 0.00000 -0.00003 -0.00003 0.00479 D92 -3.13117 -0.00000 -0.00000 -0.00008 -0.00008 -3.13125 D93 3.13658 -0.00000 -0.00002 0.00003 0.00001 3.13659 D94 -0.00391 -0.00000 -0.00001 0.00001 0.00000 -0.00391 D95 -0.00374 0.00000 -0.00000 0.00003 0.00003 -0.00371 D96 3.13895 0.00000 0.00001 0.00001 0.00002 3.13897 D97 -0.00245 0.00000 -0.00000 0.00000 0.00000 -0.00245 D98 -3.14134 -0.00000 -0.00002 -0.00004 -0.00006 -3.14139 D99 3.13361 0.00000 0.00000 0.00005 0.00006 3.13367 D100 -0.00527 -0.00000 -0.00001 0.00001 -0.00000 -0.00527 D101 -0.00103 0.00000 0.00000 0.00002 0.00002 -0.00101 D102 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.13787 0.00000 0.00002 0.00006 0.00008 3.13794 D104 -0.00216 0.00000 0.00001 0.00005 0.00006 -0.00210 D105 0.00209 -0.00000 -0.00000 -0.00001 -0.00002 0.00207 D106 -3.14068 0.00000 0.00000 0.00001 0.00001 -3.14067 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00065 0.00000 0.00001 0.00002 0.00003 -0.00062 D109 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D110 3.14081 -0.00000 -0.00000 0.00001 0.00001 3.14082 D111 -3.14009 -0.00000 -0.00000 -0.00003 -0.00003 -3.14012 D112 0.00040 -0.00000 -0.00001 -0.00001 -0.00002 0.00037 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001457 0.000006 NO RMS Displacement 0.000271 0.000004 NO Predicted change in Energy=-1.473643D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647509 5.300840 7.297065 2 9 0 -1.111972 7.919916 3.843085 3 9 0 3.888043 9.620399 3.883310 4 8 0 3.115776 5.624575 4.903917 5 1 0 3.257850 5.387592 3.965821 6 7 0 5.256020 7.457554 0.950119 7 7 0 4.349879 6.053372 2.458034 8 7 0 4.951310 7.088953 3.082044 9 7 0 2.054308 7.542780 8.479316 10 7 0 -0.391379 9.413697 15.446326 11 6 0 4.555851 6.320368 1.180966 12 6 0 5.483087 7.915321 2.169634 13 6 0 4.939653 7.174171 4.534438 14 6 0 3.540016 6.927183 5.063323 15 6 0 2.419402 8.005259 4.927408 16 6 0 1.063634 7.508682 4.595448 17 6 0 0.116921 8.359138 4.155175 18 6 0 0.345001 9.790534 4.256620 19 6 0 1.632517 10.179505 4.202604 20 6 0 2.658292 9.344298 4.365137 21 6 0 3.075592 7.577990 6.296603 22 6 0 2.296504 6.917863 7.364891 23 6 0 1.009613 5.522464 8.872472 24 6 0 1.323954 6.765042 9.351239 25 6 0 0.953302 7.318441 10.667550 26 6 0 0.295117 6.536399 11.626294 27 6 0 -0.053937 7.070408 12.856319 28 6 0 0.257539 8.404898 13.144068 29 6 0 0.918040 9.195859 12.197834 30 6 0 1.261421 8.651125 10.969536 31 6 0 -0.101934 8.963652 14.419331 32 1 0 4.187990 5.672911 0.398252 33 1 0 6.010533 8.819371 2.437392 34 1 0 0.834839 6.457834 4.722931 35 1 0 -0.486614 10.426281 4.555383 36 1 0 3.702613 8.372218 6.689488 37 1 0 0.445880 4.733604 9.348460 38 1 0 0.055216 5.499535 11.417836 39 1 0 -0.562838 6.461745 13.595068 40 1 0 1.156967 10.228195 12.427496 41 1 0 1.772433 9.254282 10.228753 42 1 0 5.325886 8.149266 4.820169 43 1 0 5.585168 6.392480 4.943845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138509 0.000000 3 F 5.944098 5.281421 0.000000 4 O 2.826264 4.926237 4.195789 0.000000 5 H 3.701069 5.052037 4.280258 0.977942 0.000000 6 N 7.612916 7.009590 3.892669 4.855201 4.167959 7 N 5.593328 5.935837 3.868900 2.772944 1.977172 8 N 5.646135 6.167095 2.860207 2.972004 2.558026 9 N 2.567002 5.626918 5.366783 4.194008 5.144413 10 N 9.353240 11.721170 12.331241 11.738823 12.701511 11 C 6.848690 6.462944 4.317272 4.051951 3.210965 12 C 6.916482 6.804063 2.896229 4.281120 3.816725 13 C 4.688250 6.136470 2.741146 2.421630 2.518661 14 C 3.349055 4.910753 2.960907 1.379194 1.911667 15 C 3.677632 3.695084 2.419860 2.480553 2.912014 16 C 3.537543 2.338467 3.597746 2.802909 3.116093 17 C 4.644067 1.341825 3.985730 4.126933 4.327976 18 C 5.576575 2.406863 3.566715 5.044938 5.287264 19 C 5.777308 3.573124 2.345622 4.841413 5.065590 20 C 5.095825 4.064024 1.349325 3.786280 4.021747 21 C 2.868057 4.865425 3.264276 2.399379 3.203686 22 C 1.743719 5.002493 4.685947 2.898308 3.849622 23 C 1.714041 5.961848 7.068958 4.493971 5.398888 24 C 2.543267 6.132474 6.680259 4.928485 5.885580 25 C 3.989085 7.155449 7.741939 6.384742 7.345222 26 C 4.700829 8.029468 9.076010 7.346964 8.293394 27 C 6.077138 9.114796 10.127021 8.682063 9.635391 28 C 6.764217 9.413769 10.020960 9.154223 10.116631 29 C 6.302447 8.691997 8.839257 8.413403 9.367159 30 C 4.986032 7.546786 7.619268 7.027828 7.980502 31 C 8.197769 10.675511 11.285343 10.585187 11.547823 32 H 7.361121 6.708614 5.274302 4.631739 3.697853 33 H 7.418386 7.315400 2.690221 4.966899 4.657303 34 H 2.936875 2.588800 4.475359 2.435108 2.754926 35 H 6.192047 2.679609 4.498749 6.012908 6.305314 36 H 3.745125 5.611311 3.076845 3.328991 4.064993 37 H 2.444154 6.548942 8.099204 5.260811 6.108001 38 H 4.422175 8.037252 9.404316 7.198180 8.111838 39 H 6.774820 9.875677 11.140273 9.474659 10.415079 40 H 7.130272 9.174331 8.990623 9.035180 9.972216 41 H 4.923424 7.132817 6.698842 6.582797 7.508800 42 H 5.270579 6.515620 2.260382 3.356436 3.554368 43 H 4.715345 6.956754 3.797951 2.586343 2.717120 6 7 8 9 10 6 N 0.000000 7 N 2.250917 0.000000 8 N 2.184908 1.350383 0.000000 9 N 8.182117 6.613911 6.142404 0.000000 10 N 15.679911 14.229090 13.668365 7.617147 0.000000 11 C 1.355256 1.320839 2.088351 7.811397 15.412471 12 C 1.322244 2.198680 1.340957 7.190787 14.595377 13 C 3.609396 2.432175 1.454938 4.901342 12.349278 14 C 4.488253 2.864778 2.437906 3.775618 11.377405 15 C 4.915812 3.692480 3.264282 3.600449 10.978698 16 C 5.555820 4.181611 4.192921 4.008370 11.112501 17 C 6.123363 5.110262 5.112367 4.808129 11.351675 18 C 6.363478 5.765444 5.467747 5.079892 11.220239 19 C 5.578301 5.239518 4.671354 5.041875 11.450061 20 C 4.687254 4.162776 3.462780 4.531747 11.493391 21 C 5.775263 4.322369 3.753780 2.410082 9.955256 22 C 7.085147 5.388964 5.041829 1.300432 8.874880 23 C 9.194576 7.251500 7.177738 2.308167 7.766597 24 C 9.301588 7.561677 7.250202 1.377876 6.863514 25 C 10.628320 8.974033 8.577682 2.459859 5.388410 26 C 11.808463 10.036503 9.746263 3.743130 4.831435 27 C 13.042360 11.338090 10.981316 4.881187 3.508989 28 C 13.212671 11.681962 11.180676 5.072626 2.595989 29 C 12.179938 10.794279 10.188423 4.225063 3.509234 30 C 10.852196 9.419796 8.846931 2.838714 4.832691 31 C 14.573801 13.090492 12.553240 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564614 16.168136 33 H 2.153096 3.226291 2.128821 7.333911 14.511032 34 H 5.897490 4.201054 4.476176 4.095686 11.190707 35 H 7.401967 6.849297 6.548244 5.492551 10.938328 36 H 6.015817 4.868388 4.027365 2.570673 9.722533 37 H 10.054326 8.028758 8.069357 3.351704 7.732286 38 H 11.851384 9.951327 9.797112 4.099526 5.634611 39 H 13.955124 12.179289 11.887931 5.847137 3.488635 40 H 12.498355 11.270048 10.563586 4.858477 3.489143 41 H 10.072570 8.790513 8.115994 2.463579 5.650713 42 H 3.932001 3.305305 2.070181 4.945746 12.132646 43 H 4.146392 2.796460 2.086421 5.127350 12.455881 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481674 2.537109 0.000000 14 C 4.058675 3.622897 1.516479 0.000000 15 C 4.630237 4.123054 2.682684 1.560928 0.000000 16 C 5.026565 5.057816 3.890905 2.586409 1.481517 17 C 5.718969 5.738910 4.980635 3.820053 2.454179 18 C 6.263622 5.854218 5.294655 4.365509 2.817855 19 C 5.706936 4.907788 4.480992 3.867426 2.423195 20 C 4.783705 3.852490 3.153208 2.665961 1.471816 21 C 5.471976 4.789750 2.596733 1.469768 1.577289 22 C 6.610792 6.175754 3.881159 2.616032 2.671864 23 C 8.507157 8.406294 6.082096 4.783909 4.869837 24 C 8.797514 8.378364 6.036741 4.829435 4.723180 25 C 10.196557 9.648305 7.316206 6.184781 5.964092 26 C 11.282969 10.874046 8.501346 7.331757 7.179499 27 C 12.574839 12.065562 9.705690 8.582995 8.358169 28 C 12.881636 12.164878 9.877379 8.846283 8.505696 29 C 11.952971 11.092531 8.887533 7.932396 7.518692 30 C 10.587814 9.787858 7.557862 6.561046 6.185902 31 C 14.280624 13.503575 11.239704 10.244309 9.867738 32 H 1.080353 3.137431 4.463946 4.874009 5.392681 33 H 3.152733 1.080370 2.872467 4.071775 4.445130 34 H 5.139100 5.499983 4.171111 2.766611 2.224225 35 H 7.326095 6.901743 6.326218 5.358679 3.800616 36 H 5.939859 4.879337 2.758591 2.181508 2.210479 37 H 9.279958 9.329112 7.023188 5.722574 5.843305 38 H 11.212626 10.992136 8.604842 7.386599 7.348040 39 H 13.428734 13.007946 10.624499 9.478434 9.295404 40 H 12.381759 11.370507 9.270174 8.414668 7.923794 41 H 9.910485 8.972802 6.839837 5.934762 5.484787 42 H 4.145072 2.665479 1.087027 2.177601 2.912024 43 H 3.901788 3.166341 1.093318 2.117270 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346619 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758850 2.369180 1.346074 0.000000 20 C 2.442430 2.733713 2.358436 1.332742 0.000000 21 C 2.635660 3.734921 4.063621 3.638019 2.650386 22 C 3.088502 4.138856 4.660681 4.591214 3.875177 23 C 4.716027 5.576424 6.321726 6.624478 6.135196 24 C 4.820613 5.567508 6.005589 6.185646 5.770115 25 C 6.076083 6.647827 6.897920 7.102292 6.836043 26 C 7.139239 7.692317 8.056300 8.376875 8.135925 27 C 8.347637 8.797723 9.028459 9.348658 9.199290 28 C 8.633186 8.990109 8.995241 9.218979 9.149629 29 C 7.788713 8.125654 7.984040 8.087135 8.025064 30 C 6.478680 6.915971 6.870322 6.947304 6.786002 31 C 9.999208 10.284270 10.206085 10.433989 10.433146 32 H 5.545098 6.156614 6.827180 6.427513 5.617405 33 H 5.554001 6.156075 6.029180 4.912531 3.902470 34 H 1.082996 2.110144 3.400629 3.841596 3.432881 35 H 3.304128 2.190320 1.088584 2.162422 3.331263 36 H 3.477773 4.390911 4.382240 3.706235 2.727298 37 H 5.538392 6.342153 7.177015 7.585893 7.140502 38 H 7.183213 7.805599 8.353422 8.743545 8.443860 39 H 9.205143 9.652655 9.955482 10.337297 10.191978 40 H 8.291287 8.544375 8.222776 8.238772 8.248447 41 H 5.940003 6.358486 6.163725 6.098368 5.930838 42 H 4.315975 5.255433 5.274520 4.259604 2.958245 43 H 4.670284 5.864424 6.283184 5.523988 4.196992 21 22 23 24 25 21 C 0.000000 22 C 1.477831 0.000000 23 C 3.889545 2.424052 0.000000 24 C 3.613851 2.216932 1.368221 0.000000 25 C 4.865866 3.587786 2.539883 1.475231 0.000000 26 C 6.100947 4.723412 3.020282 2.507321 1.401423 27 C 7.285703 5.975252 4.404351 3.778548 2.422141 28 C 7.450703 6.306151 5.207741 4.267543 2.792422 29 C 6.488225 5.517860 4.955830 3.765202 2.422337 30 C 5.126318 4.131472 3.774865 2.485982 1.400779 31 C 8.831502 7.726764 6.621552 5.705488 4.230379 32 H 6.297405 7.325414 9.051913 9.463162 10.891715 33 H 5.004840 6.456779 8.791420 8.601487 9.775678 34 H 2.958406 3.054184 4.257247 4.664209 6.007759 35 H 4.882000 5.286594 6.702490 6.299450 7.006469 36 H 1.085501 2.132711 4.487623 3.914837 4.949154 37 H 4.931505 3.482864 1.080119 2.213088 2.945989 38 H 6.298386 4.843696 2.718506 2.735329 2.162847 39 H 8.231146 6.870152 5.065350 4.654252 3.406314 40 H 6.949284 6.155226 5.899476 4.635156 3.406694 41 H 4.468778 3.732989 4.043248 2.677215 2.147324 42 H 2.751370 4.143564 6.476995 6.201785 7.348580 43 H 3.087614 4.117378 6.093172 6.141814 7.421077 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407558 1.400243 0.000000 29 C 2.790595 2.428145 1.399014 0.000000 30 C 2.416017 2.790839 2.407695 1.386853 0.000000 31 C 3.721594 2.455541 1.437958 2.455466 3.722565 32 H 11.915075 13.234440 13.614993 12.741032 11.366030 33 H 11.059559 12.181573 12.161482 11.015510 9.766261 34 H 6.924874 8.204704 8.662556 7.961023 6.634197 35 H 8.108025 8.964075 8.854675 7.867278 6.881001 36 H 6.273221 7.337314 7.316502 6.226886 4.935182 37 H 2.908836 4.244473 5.283986 5.315411 4.317402 38 H 1.084479 2.132790 3.385550 3.875007 3.404177 39 H 2.148891 1.084067 2.156910 3.408906 3.874884 40 H 3.874799 3.409077 2.155658 1.084227 2.150281 41 H 3.394476 3.874150 3.393438 2.147250 1.083371 42 H 8.615875 9.730681 9.748886 8.657622 7.388265 43 H 8.524112 9.739936 9.983843 9.069807 7.752756 31 32 33 34 35 31 C 0.000000 32 H 15.027411 0.000000 33 H 13.451763 4.168929 0.000000 34 H 10.058669 5.528344 6.130935 0.000000 35 H 9.979215 7.856729 7.020040 4.186034 0.000000 36 H 8.635672 6.863054 4.858679 3.969426 5.130614 37 H 6.626246 9.746379 9.768403 4.951744 7.499980 38 H 4.586259 11.770349 11.275437 6.807929 8.465204 39 H 2.674206 14.048082 13.162878 8.981555 9.871133 40 H 2.674193 13.215159 11.195716 8.583688 8.044300 41 H 4.599854 10.737778 8.880087 6.246061 6.218039 42 H 11.057503 5.194275 2.568152 4.799990 6.248204 43 H 11.346316 4.809605 3.514689 4.755913 7.299931 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.626695 2.240889 0.000000 39 H 8.338526 4.694430 2.459305 0.000000 40 H 6.545967 6.338504 4.959184 4.301989 0.000000 41 H 4.126745 4.792826 4.296613 4.958209 2.482292 42 H 2.485775 7.482421 8.850438 10.701573 8.920384 43 H 3.242013 6.968844 8.560975 10.613503 9.504036 41 42 43 41 H 0.000000 42 H 6.565125 0.000000 43 H 7.117381 1.780119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277829 0.0637785 0.0619055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4076005487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000039 -0.000088 0.000059 Rot= 1.000000 0.000002 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3289 1197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1219 348. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 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 0.000000892 -0.000000629 0.000000987 2 9 -0.000000325 0.000000937 -0.000000367 3 9 -0.000003795 0.000002483 0.000002076 4 8 -0.000000557 -0.000003737 -0.000002739 5 1 -0.000000780 0.000001126 0.000000494 6 7 0.000002538 0.000001307 -0.000003679 7 7 0.000003202 0.000005474 -0.000000195 8 7 0.000000318 0.000000690 -0.000002397 9 7 -0.000001676 0.000000490 -0.000000311 10 7 -0.000000066 -0.000002899 0.000001687 11 6 -0.000001656 0.000002278 -0.000000118 12 6 -0.000002218 -0.000000548 0.000004012 13 6 0.000002824 0.000001209 -0.000002089 14 6 -0.000001229 0.000008081 -0.000001928 15 6 0.000000406 -0.000006817 -0.000002714 16 6 -0.000000386 0.000002776 0.000000036 17 6 0.000001383 -0.000002214 0.000001258 18 6 0.000003014 0.000002054 0.000002108 19 6 0.000002764 -0.000001465 0.000000304 20 6 0.000000089 0.000006035 0.000001900 21 6 0.000000111 -0.000000173 0.000005812 22 6 -0.000002728 0.000001672 -0.000002995 23 6 -0.000002073 -0.000000281 -0.000003503 24 6 0.000001384 -0.000001836 0.000003076 25 6 0.000000743 -0.000001357 -0.000000355 26 6 -0.000002420 -0.000003401 -0.000001917 27 6 -0.000001702 -0.000001723 -0.000000272 28 6 -0.000000830 -0.000001885 0.000001988 29 6 0.000000507 -0.000001744 0.000001664 30 6 0.000001227 -0.000002779 -0.000000592 31 6 -0.000001431 -0.000004422 -0.000001094 32 1 0.000000113 0.000003375 -0.000000728 33 1 0.000000311 0.000002064 0.000000637 34 1 0.000000477 0.000002277 -0.000001479 35 1 -0.000000573 0.000002847 -0.000000033 36 1 0.000000969 -0.000000424 0.000000651 37 1 0.000000359 -0.000001041 -0.000000594 38 1 0.000000818 -0.000001258 -0.000000715 39 1 0.000000465 -0.000003472 -0.000000200 40 1 -0.000000764 -0.000002679 0.000000363 41 1 -0.000000427 -0.000001765 0.000000205 42 1 0.000000031 0.000001087 0.000000810 43 1 0.000000694 0.000000289 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008081 RMS 0.000002179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005010 RMS 0.000001089 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -2.10D-10 DEPred=-1.47D-09 R= 1.42D-01 Trust test= 1.42D-01 RLast= 8.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00061 0.00197 0.00259 0.00445 Eigenvalues --- 0.00616 0.00967 0.01045 0.01461 0.01615 Eigenvalues --- 0.01747 0.01779 0.01854 0.01970 0.02010 Eigenvalues --- 0.02035 0.02080 0.02140 0.02161 0.02173 Eigenvalues --- 0.02180 0.02206 0.02263 0.02285 0.02323 Eigenvalues --- 0.02505 0.02584 0.02816 0.02841 0.03166 Eigenvalues --- 0.03231 0.03525 0.03700 0.04873 0.05150 Eigenvalues --- 0.05602 0.05937 0.06314 0.06550 0.06996 Eigenvalues --- 0.07324 0.07867 0.08886 0.09623 0.11266 Eigenvalues --- 0.12252 0.12831 0.13643 0.14091 0.15050 Eigenvalues --- 0.15101 0.15430 0.15722 0.15895 0.16003 Eigenvalues --- 0.16065 0.17123 0.17420 0.18797 0.20086 Eigenvalues --- 0.21264 0.21682 0.22096 0.22312 0.22577 Eigenvalues --- 0.23466 0.24150 0.24647 0.24787 0.25025 Eigenvalues --- 0.25327 0.25655 0.27403 0.27733 0.28407 Eigenvalues --- 0.29520 0.30339 0.31126 0.31323 0.31958 Eigenvalues --- 0.32215 0.33435 0.34013 0.34472 0.34587 Eigenvalues --- 0.35046 0.35147 0.35188 0.35416 0.35433 Eigenvalues --- 0.35491 0.35674 0.35809 0.35956 0.36076 Eigenvalues --- 0.36172 0.36719 0.37621 0.40857 0.42382 Eigenvalues --- 0.42515 0.42638 0.43865 0.45492 0.45651 Eigenvalues --- 0.46210 0.47458 0.48261 0.48636 0.49080 Eigenvalues --- 0.49866 0.50181 0.51761 0.52614 0.52985 Eigenvalues --- 0.54959 0.55869 0.56541 0.60954 0.62620 Eigenvalues --- 0.63906 0.66643 1.28989 Eigenvalue 1 is 2.43D-06 Eigenvector: D88 D87 D86 D85 D24 1 0.43665 0.41978 0.40896 0.39209 0.14216 D23 D25 D55 D21 D20 1 0.14184 0.14066 0.12666 0.10175 0.10144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.63213555D-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=T Rises=F RFO-DIIS coefs: 0.21411 0.78589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00363070 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 -0.00000 -0.00021 -0.00021 3.29494 R2 3.23907 -0.00000 -0.00001 0.00027 0.00026 3.23933 R3 2.53568 0.00000 0.00001 0.00011 0.00012 2.53580 R4 2.54985 -0.00000 -0.00002 -0.00010 -0.00012 2.54973 R5 1.84804 -0.00000 -0.00001 0.00038 0.00037 1.84842 R6 2.60630 0.00001 0.00001 0.00020 0.00021 2.60651 R7 2.56106 -0.00000 -0.00000 -0.00007 -0.00007 2.56099 R8 2.49868 0.00000 0.00001 0.00013 0.00013 2.49881 R9 2.55185 -0.00000 -0.00002 0.00000 -0.00001 2.55184 R10 2.49602 -0.00000 -0.00000 0.00004 0.00004 2.49606 R11 2.53404 -0.00000 -0.00001 -0.00010 -0.00010 2.53394 R12 2.74943 0.00000 0.00000 -0.00001 -0.00001 2.74943 R13 2.45746 0.00000 -0.00000 0.00004 0.00004 2.45750 R14 2.60381 0.00000 0.00001 -0.00014 -0.00014 2.60367 R15 2.18836 0.00000 -0.00000 -0.00003 -0.00003 2.18833 R16 2.04157 -0.00000 -0.00000 0.00010 0.00010 2.04167 R17 2.04160 0.00000 0.00001 -0.00002 -0.00001 2.04159 R18 2.86573 0.00000 0.00000 0.00011 0.00011 2.86584 R19 2.05418 0.00000 0.00000 -0.00002 -0.00002 2.05417 R20 2.06607 0.00000 0.00001 0.00016 0.00017 2.06624 R21 2.94973 -0.00000 -0.00003 -0.00036 -0.00039 2.94934 R22 2.77746 0.00000 0.00001 0.00020 0.00021 2.77767 R23 2.79966 -0.00000 0.00001 -0.00027 -0.00027 2.79940 R24 2.78133 0.00000 0.00002 -0.00002 0.00000 2.78133 R25 2.98064 0.00000 0.00000 0.00055 0.00055 2.98119 R26 2.54474 -0.00000 -0.00001 0.00010 0.00009 2.54483 R27 2.04657 -0.00000 -0.00000 -0.00008 -0.00008 2.04649 R28 2.74577 0.00000 0.00001 -0.00038 -0.00037 2.74540 R29 2.54371 -0.00000 -0.00001 0.00032 0.00031 2.54403 R30 2.05713 0.00000 0.00000 0.00020 0.00020 2.05733 R31 2.51852 -0.00000 -0.00001 0.00002 0.00001 2.51853 R32 2.79270 0.00000 -0.00001 -0.00017 -0.00018 2.79252 R33 2.05130 0.00000 0.00000 -0.00004 -0.00004 2.05126 R34 2.58556 0.00000 0.00000 -0.00003 -0.00002 2.58554 R35 2.04113 0.00000 0.00000 0.00013 0.00013 2.04126 R36 2.78778 -0.00000 0.00000 -0.00024 -0.00024 2.78754 R37 2.64831 0.00000 0.00000 -0.00013 -0.00013 2.64818 R38 2.64709 -0.00000 -0.00001 -0.00007 -0.00007 2.64701 R39 2.61846 0.00000 0.00001 0.00003 0.00004 2.61850 R40 2.04937 -0.00000 -0.00000 0.00005 0.00005 2.04942 R41 2.64608 0.00000 -0.00001 -0.00004 -0.00005 2.64603 R42 2.04859 0.00000 -0.00000 0.00010 0.00010 2.04869 R43 2.64375 0.00000 0.00000 -0.00015 -0.00015 2.64360 R44 2.71735 -0.00000 0.00000 -0.00013 -0.00013 2.71722 R45 2.62077 0.00000 0.00001 -0.00002 -0.00001 2.62077 R46 2.04889 -0.00000 -0.00000 0.00002 0.00002 2.04891 R47 2.04727 0.00000 0.00000 0.00005 0.00006 2.04733 A1 1.55365 0.00000 -0.00000 0.00008 0.00007 1.55373 A2 1.87031 0.00000 -0.00001 0.00008 0.00007 1.87038 A3 1.79478 -0.00000 -0.00002 0.00036 0.00034 1.79513 A4 1.79498 0.00000 -0.00000 0.00025 0.00025 1.79523 A5 1.91218 -0.00000 -0.00000 0.00001 0.00001 1.91219 A6 2.09745 0.00000 0.00001 -0.00002 -0.00001 2.09744 A7 2.27353 0.00000 -0.00001 0.00000 -0.00001 2.27353 A8 1.94955 0.00000 -0.00001 0.00015 0.00014 1.94970 A9 1.99860 -0.00000 0.00001 -0.00040 -0.00038 1.99821 A10 2.15961 0.00000 -0.00001 -0.00010 -0.00012 2.15949 A11 2.12498 0.00000 -0.00000 0.00050 0.00050 2.12548 A12 1.92421 0.00000 0.00001 -0.00023 -0.00022 1.92399 A13 2.21696 -0.00000 -0.00001 -0.00057 -0.00058 2.21638 A14 2.14201 -0.00000 -0.00000 0.00080 0.00080 2.14281 A15 1.92410 0.00000 -0.00001 -0.00001 -0.00002 1.92409 A16 1.88819 0.00000 0.00000 -0.00008 -0.00008 1.88810 A17 1.90414 0.00000 0.00001 -0.00006 -0.00004 1.90409 A18 1.96315 0.00000 -0.00001 0.00006 0.00005 1.96320 A19 1.87327 -0.00000 0.00001 0.00004 0.00005 1.87332 A20 1.91043 -0.00000 0.00000 0.00004 0.00004 1.91047 A21 1.97950 -0.00000 -0.00001 -0.00004 -0.00005 1.97945 A22 2.00580 -0.00000 -0.00000 -0.00028 -0.00028 2.00552 A23 2.00203 -0.00000 -0.00001 -0.00025 -0.00027 2.00177 A24 2.11735 0.00000 0.00001 0.00036 0.00037 2.11772 A25 2.10850 0.00000 0.00001 0.00005 0.00006 2.10856 A26 2.03196 0.00000 -0.00000 0.00012 0.00012 2.03208 A27 2.14730 0.00000 -0.00000 -0.00014 -0.00014 2.14716 A28 1.94752 -0.00000 -0.00000 0.00042 0.00042 1.94794 A29 2.07650 0.00000 0.00001 -0.00009 -0.00007 2.07643 A30 2.10662 -0.00000 -0.00001 -0.00062 -0.00063 2.10599 A31 2.10010 0.00000 0.00001 -0.00008 -0.00007 2.10003 A32 2.08540 0.00000 -0.00001 0.00010 0.00010 2.08549 A33 2.09759 -0.00000 -0.00000 -0.00002 -0.00002 2.09757 A34 2.10968 -0.00000 -0.00000 -0.00010 -0.00011 2.10957 A35 2.07426 0.00000 0.00001 0.00013 0.00014 2.07440 A36 2.08171 -0.00000 0.00001 0.00008 0.00008 2.08180 A37 2.01752 -0.00000 -0.00001 0.00067 0.00066 2.01817 A38 2.06528 0.00000 0.00002 0.00027 0.00028 2.06556 A39 2.18091 -0.00000 -0.00000 -0.00083 -0.00084 2.18007 A40 2.15341 0.00000 0.00002 -0.00064 -0.00062 2.15279 A41 2.06066 0.00000 0.00001 -0.00035 -0.00034 2.06032 A42 2.12903 -0.00000 -0.00001 -0.00011 -0.00012 2.12890 A43 2.08497 0.00000 -0.00001 0.00053 0.00052 2.08549 A44 2.18383 0.00000 -0.00001 0.00078 0.00078 2.18461 A45 2.03215 0.00000 -0.00000 -0.00057 -0.00057 2.03158 A46 2.12844 0.00000 0.00000 -0.00060 -0.00060 2.12783 A47 1.93510 0.00000 0.00001 -0.00026 -0.00025 1.93485 A48 1.94949 -0.00000 0.00001 0.00038 0.00039 1.94988 A49 1.99286 -0.00000 0.00001 -0.00010 -0.00009 1.99277 A50 2.19238 0.00000 -0.00000 0.00004 0.00003 2.19241 A51 2.09787 -0.00000 -0.00000 0.00006 0.00006 2.09794 A52 1.93215 0.00000 0.00001 -0.00014 -0.00014 1.93202 A53 2.09999 0.00000 0.00001 -0.00000 0.00001 2.10000 A54 2.25104 -0.00000 -0.00002 0.00014 0.00013 2.25117 A55 1.99650 -0.00000 -0.00000 0.00001 0.00000 1.99650 A56 2.07838 -0.00000 -0.00000 -0.00006 -0.00007 2.07832 A57 2.20829 0.00000 0.00001 0.00006 0.00006 2.20835 A58 2.11658 0.00000 0.00001 -0.00003 -0.00002 2.11656 A59 2.08747 -0.00000 -0.00001 -0.00001 -0.00002 2.08744 A60 2.07914 0.00000 0.00000 0.00005 0.00005 2.07918 A61 2.10662 -0.00000 -0.00000 -0.00006 -0.00006 2.10655 A62 2.10125 -0.00000 -0.00000 -0.00024 -0.00024 2.10101 A63 2.07530 0.00000 0.00000 0.00030 0.00030 2.07560 A64 2.08711 0.00000 0.00000 0.00009 0.00010 2.08721 A65 2.10227 -0.00000 -0.00001 0.00001 -0.00000 2.10227 A66 2.09380 0.00000 0.00000 -0.00010 -0.00010 2.09370 A67 2.10001 -0.00000 -0.00001 -0.00014 -0.00014 2.09987 A68 2.09090 0.00000 0.00000 0.00027 0.00027 2.09116 A69 2.09228 0.00000 0.00000 -0.00013 -0.00013 2.09215 A70 2.08732 0.00000 0.00000 0.00013 0.00014 2.08745 A71 2.09334 0.00000 0.00001 -0.00003 -0.00003 2.09331 A72 2.10253 -0.00000 -0.00001 -0.00010 -0.00011 2.10242 A73 2.10617 0.00000 -0.00000 -0.00007 -0.00007 2.10610 A74 2.07832 -0.00000 -0.00001 -0.00002 -0.00003 2.07830 A75 2.09869 0.00000 0.00001 0.00009 0.00010 2.09879 A76 3.14166 0.00000 -0.00000 -0.00066 -0.00066 3.14100 A77 3.14162 0.00000 0.00002 0.00038 0.00040 3.14202 D1 0.00860 0.00000 -0.00000 0.00051 0.00051 0.00911 D2 3.13772 -0.00000 -0.00003 0.00046 0.00043 3.13815 D3 -0.00903 -0.00000 -0.00001 -0.00090 -0.00091 -0.00994 D4 3.13173 0.00000 0.00000 0.00066 0.00066 3.13239 D5 -0.89795 -0.00000 -0.00008 0.00004 -0.00004 -0.89799 D6 1.64449 -0.00000 -0.00006 0.00022 0.00016 1.64465 D7 2.86404 -0.00000 -0.00006 0.00036 0.00030 2.86434 D8 -0.00672 -0.00000 -0.00002 -0.00016 -0.00019 -0.00691 D9 3.13458 -0.00000 0.00001 0.00009 0.00010 3.13468 D10 0.00550 0.00000 0.00001 0.00021 0.00022 0.00572 D11 -3.13135 0.00000 0.00002 0.00020 0.00022 -3.13113 D12 -0.00130 -0.00000 -0.00001 0.00008 0.00007 -0.00123 D13 3.13373 -0.00000 -0.00000 -0.00047 -0.00048 3.13326 D14 0.00507 0.00000 0.00002 0.00005 0.00008 0.00514 D15 -3.13624 0.00000 -0.00001 -0.00020 -0.00021 -3.13645 D16 -0.00283 -0.00000 0.00000 -0.00019 -0.00019 -0.00301 D17 3.13427 0.00000 -0.00001 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-0.00147 0.06072 D54 3.06659 -0.00000 -0.00004 -0.00094 -0.00099 3.06560 D55 -2.48420 -0.00000 -0.00001 -0.00220 -0.00221 -2.48641 D56 0.52020 -0.00000 -0.00003 -0.00170 -0.00173 0.51847 D57 1.22948 0.00000 -0.00002 -0.00173 -0.00175 1.22773 D58 -2.04931 0.00000 -0.00004 -0.00123 -0.00127 -2.05057 D59 -0.20648 -0.00000 0.00001 -0.00078 -0.00077 -0.20725 D60 -2.55848 -0.00000 -0.00001 -0.00039 -0.00041 -2.55889 D61 2.32196 -0.00000 0.00001 -0.00115 -0.00114 2.32083 D62 -0.03004 -0.00000 -0.00001 -0.00076 -0.00077 -0.03081 D63 3.13398 -0.00000 -0.00003 -0.00045 -0.00048 3.13350 D64 -0.20999 0.00000 0.00000 0.00018 0.00018 -0.20981 D65 -0.02283 0.00000 0.00001 -0.00028 -0.00026 -0.02309 D66 2.91638 0.00000 0.00005 0.00036 0.00040 2.91679 D67 -2.83374 0.00000 0.00002 -0.00018 -0.00016 -2.83390 D68 0.50806 -0.00000 0.00002 -0.00060 -0.00058 0.50747 D69 0.50611 -0.00000 -0.00002 -0.00077 -0.00079 0.50532 D70 -2.43528 -0.00000 -0.00001 -0.00120 -0.00121 -2.43649 D71 -0.27036 0.00000 0.00001 0.00010 0.00011 -0.27025 D72 2.65599 0.00000 0.00001 0.00072 0.00073 2.65672 D73 2.74670 0.00000 -0.00001 0.00170 0.00170 2.74840 D74 -0.25212 0.00000 0.00001 0.00120 0.00121 -0.25091 D75 -0.11275 0.00000 0.00015 0.00012 0.00027 -0.11248 D76 3.01568 -0.00000 0.00012 0.00007 0.00019 3.01586 D77 1.20683 0.00000 0.00013 -0.00026 -0.00014 1.20669 D78 -1.94793 -0.00000 0.00009 -0.00031 -0.00022 -1.94815 D79 -2.73004 0.00000 0.00015 -0.00091 -0.00076 -2.73080 D80 0.39838 -0.00000 0.00011 -0.00096 -0.00084 0.39754 D81 0.00810 0.00000 0.00002 0.00113 0.00116 0.00926 D82 -3.13938 0.00000 0.00000 0.00146 0.00147 -3.13791 D83 -3.13256 -0.00000 0.00001 -0.00060 -0.00059 -3.13315 D84 0.00314 -0.00000 -0.00001 -0.00027 -0.00028 0.00286 D85 -3.06087 -0.00000 0.00021 -0.00429 -0.00409 -3.06496 D86 0.08204 -0.00000 0.00019 -0.00458 -0.00438 0.07765 D87 0.08686 0.00000 0.00023 -0.00464 -0.00441 0.08245 D88 -3.05341 0.00000 0.00022 -0.00493 -0.00471 -3.05812 D89 -3.13549 0.00000 0.00001 -0.00067 -0.00067 -3.13616 D90 0.01165 0.00000 0.00005 0.00038 0.00043 0.01208 D91 0.00479 0.00000 0.00002 -0.00039 -0.00037 0.00442 D92 -3.13125 0.00000 0.00006 0.00066 0.00073 -3.13052 D93 3.13659 -0.00000 -0.00001 0.00041 0.00040 3.13699 D94 -0.00391 0.00000 -0.00000 0.00078 0.00078 -0.00313 D95 -0.00371 -0.00000 -0.00002 0.00013 0.00011 -0.00360 D96 3.13897 0.00000 -0.00001 0.00050 0.00049 3.13946 D97 -0.00245 0.00000 -0.00000 0.00028 0.00028 -0.00217 D98 -3.14139 0.00000 0.00004 0.00104 0.00108 -3.14031 D99 3.13367 -0.00000 -0.00004 -0.00076 -0.00080 3.13287 D100 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D101 -0.00101 -0.00000 -0.00002 0.00009 0.00007 -0.00094 D102 -3.14106 -0.00000 -0.00000 0.00065 0.00065 -3.14041 D103 3.13794 -0.00000 -0.00006 -0.00066 -0.00073 3.13722 D104 -0.00210 -0.00000 -0.00005 -0.00010 -0.00015 -0.00225 D105 0.00207 0.00000 0.00001 -0.00034 -0.00033 0.00174 D106 -3.14067 -0.00000 -0.00001 -0.00025 -0.00026 -3.14093 D107 -3.14107 -0.00000 -0.00000 -0.00090 -0.00091 3.14121 D108 -0.00062 -0.00000 -0.00002 -0.00082 -0.00084 -0.00146 D109 0.00032 0.00000 0.00000 0.00023 0.00023 0.00056 D110 3.14082 -0.00000 -0.00000 -0.00015 -0.00015 3.14067 D111 -3.14012 0.00000 0.00003 0.00014 0.00017 -3.13995 D112 0.00037 0.00000 0.00002 -0.00024 -0.00022 0.00015 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.019428 0.000006 NO RMS Displacement 0.003631 0.000004 NO Predicted change in Energy=-2.076890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646422 5.301319 7.296921 2 9 0 -1.112110 7.915683 3.841287 3 9 0 3.886843 9.622188 3.886835 4 8 0 3.117107 5.625016 4.903720 5 1 0 3.259663 5.388040 3.965489 6 7 0 5.255785 7.457877 0.950429 7 7 0 4.353746 6.052287 2.459056 8 7 0 4.952267 7.089899 3.082473 9 7 0 2.052742 7.543242 8.479021 10 7 0 -0.385343 9.412264 15.448816 11 6 0 4.558764 6.318894 1.181733 12 6 0 5.481591 7.917283 2.169638 13 6 0 4.939899 7.176177 4.534796 14 6 0 3.540236 6.928086 5.063261 15 6 0 2.418565 8.004741 4.927173 16 6 0 1.063476 7.506828 4.595074 17 6 0 0.116170 8.356316 4.154067 18 6 0 0.342990 9.787777 4.254618 19 6 0 1.630159 10.178613 4.201644 20 6 0 2.656447 9.344350 4.365832 21 6 0 3.074998 7.578101 6.296784 22 6 0 2.295419 6.918220 7.364737 23 6 0 1.007068 5.523443 8.871817 24 6 0 1.322093 6.765749 9.350801 25 6 0 0.952228 7.318978 10.667264 26 6 0 0.289446 6.538570 11.624072 27 6 0 -0.058111 7.072302 12.854662 28 6 0 0.259209 8.404869 13.144814 29 6 0 0.923962 9.194164 12.200288 30 6 0 1.266114 8.649761 10.971505 31 6 0 -0.097855 8.963269 14.420833 32 1 0 4.192960 5.670010 0.399167 33 1 0 6.006453 8.823224 2.436051 34 1 0 0.835555 6.455861 4.722784 35 1 0 -0.489422 10.423452 4.551692 36 1 0 3.701415 8.372939 6.689336 37 1 0 0.443367 4.734471 9.347809 38 1 0 0.045745 5.502925 11.413824 39 1 0 -0.569744 6.464610 13.592399 40 1 0 1.167248 10.225119 12.431612 41 1 0 1.780304 9.251767 10.231940 42 1 0 5.324981 8.151907 4.819881 43 1 0 5.586148 6.395410 4.945045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.136711 0.000000 3 F 5.942901 5.282402 0.000000 4 O 2.827561 4.925667 4.195704 0.000000 5 H 3.702500 5.051416 4.281068 0.978140 0.000000 6 N 7.612897 7.008333 3.896245 4.854054 4.166451 7 N 5.594505 5.937878 3.873079 2.772764 1.976760 8 N 5.647052 6.167203 2.862624 2.971639 2.557527 9 N 2.566841 5.627040 5.364151 4.194668 5.145243 10 N 9.353146 11.726153 12.327816 11.739227 12.702254 11 C 6.849286 6.463883 4.322130 4.051301 3.209899 12 C 6.916706 6.802302 2.898048 4.280243 3.815641 13 C 4.689501 6.136338 2.740757 2.421731 2.518876 14 C 3.349946 4.910488 2.960117 1.379306 1.911954 15 C 3.677009 3.694963 2.419561 2.480243 2.911942 16 C 3.536110 2.338489 3.598298 2.802478 3.115907 17 C 4.642435 1.341887 3.986455 4.126452 4.327559 18 C 5.575199 2.406844 3.566732 5.044367 5.286611 19 C 5.776590 3.573619 2.345492 4.841402 5.065632 20 C 5.094853 4.064266 1.349262 3.786157 4.022006 21 C 2.867897 4.865727 3.262704 2.399363 3.203967 22 C 1.743607 5.002089 4.684002 2.898991 3.850468 23 C 1.714180 5.959863 7.067026 4.495373 5.400424 24 C 2.543260 6.132083 6.677732 4.929490 5.886752 25 C 3.988993 7.156222 7.738924 6.385502 7.346194 26 C 4.700681 8.026988 9.072750 7.348018 8.294564 27 C 6.077031 9.113899 10.123562 8.682979 9.636481 28 C 6.764188 9.416764 10.017573 9.154823 10.117509 29 C 6.302317 8.697874 8.836027 8.413597 9.367710 30 C 4.985907 7.552141 7.616192 7.028035 7.981060 31 C 8.197713 10.679557 11.281715 10.585620 11.548567 32 H 7.362051 6.710813 5.279891 4.631467 3.697188 33 H 7.419012 7.312473 2.689956 4.966513 4.656664 34 H 2.935413 2.588729 4.476024 2.434855 2.755002 35 H 6.191474 2.679799 4.498417 6.012983 6.305128 36 H 3.745264 5.611639 3.073926 3.328802 4.064986 37 H 2.444341 6.546862 8.097502 5.262307 6.109668 38 H 4.421731 8.031522 9.400953 7.199279 8.112963 39 H 6.774783 9.873397 11.136850 9.475807 10.416370 40 H 7.130110 9.182737 8.987377 9.035046 9.972501 41 H 4.923240 7.140842 6.695900 6.582575 7.509014 42 H 5.271942 6.515336 2.258438 3.356624 3.554502 43 H 4.716969 6.956736 3.797307 2.586770 2.717877 6 7 8 9 10 6 N 0.000000 7 N 2.250625 0.000000 8 N 2.184753 1.350376 0.000000 9 N 8.182082 6.614949 6.142922 0.000000 10 N 15.679451 14.229627 13.667841 7.616793 0.000000 11 C 1.355220 1.320858 2.088566 7.812144 15.413072 12 C 1.322314 2.198638 1.340902 7.190635 14.594261 13 C 3.609270 2.432160 1.454936 4.901767 12.348041 14 C 4.487669 2.865433 2.437937 3.776039 11.377217 15 C 4.915625 3.694402 3.264889 3.600337 10.979435 16 C 5.555294 4.183795 4.193386 4.008119 11.114561 17 C 6.122592 5.112599 5.112726 4.807975 11.355082 18 C 6.362519 5.767504 5.467898 5.080036 11.224150 19 C 5.578348 5.242242 4.672162 5.041796 11.452004 20 C 4.688318 4.165850 3.464153 4.530648 11.493025 21 C 5.775275 4.323363 3.754235 2.410058 9.954788 22 C 7.085079 5.390014 5.042429 1.300452 8.874631 23 C 9.194674 7.252823 7.178780 2.308097 7.766508 24 C 9.301571 7.562811 7.250874 1.377804 6.863320 25 C 10.628112 8.974938 8.577985 2.459640 5.388338 26 C 11.808315 10.037555 9.747039 3.742983 4.831369 27 C 13.042122 11.339028 10.981798 4.880955 3.508865 28 C 13.212328 11.682693 11.180548 5.072355 2.595904 29 C 12.179438 10.794740 10.187724 4.224632 3.509242 30 C 10.851729 9.420304 8.846339 2.838247 4.832705 31 C 14.573244 13.091015 12.552754 6.476625 1.158014 32 H 2.151733 2.101221 3.129339 8.565838 16.169640 33 H 2.152846 3.226462 2.129222 7.334008 14.509793 34 H 5.896875 4.202976 4.476600 4.095516 11.192795 35 H 7.400752 6.851459 6.548524 5.493826 10.944434 36 H 6.015685 4.868905 4.027441 2.570893 9.721639 37 H 10.054467 8.030107 8.070480 3.351727 7.732451 38 H 11.851118 9.952313 9.798155 4.099268 5.634708 39 H 13.955027 12.180398 11.888740 5.847009 3.488402 40 H 12.497653 11.270234 10.562309 4.857936 3.489239 41 H 10.071915 8.790734 8.114795 2.462926 5.650803 42 H 3.931810 3.305329 2.070112 4.946446 12.131388 43 H 4.146678 2.795834 2.086455 5.127520 12.453486 11 12 13 14 15 11 C 0.000000 12 C 2.093422 0.000000 13 C 3.481843 2.537054 0.000000 14 C 4.058913 3.622213 1.516536 0.000000 15 C 4.631507 4.122351 2.682835 1.560721 0.000000 16 C 5.027835 5.056773 3.890966 2.586210 1.481376 17 C 5.720359 5.737461 4.980567 3.819778 2.454042 18 C 6.264865 5.852445 5.294386 4.365102 2.817723 19 C 5.709117 4.906749 4.481069 3.867389 2.423570 20 C 4.786511 3.852432 3.153360 2.665675 1.471816 21 C 5.472743 4.789580 2.596922 1.469879 1.577580 22 C 6.611464 6.175667 3.881801 2.616573 2.671593 23 C 8.507919 8.406607 6.083457 4.784879 4.869228 24 C 8.798261 8.378339 6.037456 4.830063 4.722906 25 C 10.197184 9.647939 7.316356 6.185097 5.963980 26 C 11.283518 10.874076 8.502416 7.332366 7.178527 27 C 12.575391 12.065324 9.706239 8.583405 8.357539 28 C 12.882267 12.164107 9.876789 8.846329 8.506030 29 C 11.953557 11.091274 8.885932 7.932033 7.519758 30 C 10.588396 9.786707 7.556412 6.560727 6.186933 31 C 14.281127 13.502447 11.238611 10.244112 9.868167 32 H 1.080404 3.137734 4.464290 4.874688 5.394654 33 H 3.152901 1.080362 2.873157 4.071364 4.443933 34 H 5.140048 5.499087 4.171311 2.766626 2.224124 35 H 7.327224 6.899859 6.326342 5.358864 3.800992 36 H 5.940357 4.878967 2.758283 2.181215 2.210541 37 H 9.280716 9.329530 7.024658 5.723626 5.842781 38 H 11.212887 10.992385 8.606599 7.387300 7.346155 39 H 13.429351 13.008012 10.625567 9.479079 9.294522 40 H 12.382276 11.368719 9.267613 8.413923 7.925432 41 H 9.910996 8.971125 6.837292 5.933978 5.486620 42 H 4.145256 2.665213 1.087019 2.177680 2.912117 43 H 3.901781 3.167004 1.093408 2.117422 3.553005 16 17 18 19 20 16 C 0.000000 17 C 1.346665 0.000000 18 C 2.416141 1.452804 0.000000 19 C 2.759411 2.369640 1.346240 0.000000 20 C 2.442662 2.733874 2.358194 1.332748 0.000000 21 C 2.635739 3.735173 4.064108 3.638658 2.650169 22 C 3.087908 4.138314 4.660384 4.591066 3.874258 23 C 4.714609 5.574588 6.320133 6.623395 6.133815 24 C 4.820065 5.566884 6.005196 6.185172 5.768847 25 C 6.076113 6.648067 6.898418 7.102206 6.834803 26 C 7.137468 7.689941 8.054133 8.374954 8.133704 27 C 8.346710 8.796557 9.027483 9.347414 9.197351 28 C 8.634314 8.992016 8.997502 9.219868 9.148765 29 C 7.791396 8.129956 7.988966 8.089880 8.025133 30 C 6.481221 6.919967 6.874868 6.949887 6.786044 31 C 10.000772 10.286917 10.209117 10.435272 10.432374 32 H 5.547361 6.159200 6.829552 6.430730 5.621040 33 H 5.552234 6.153456 6.025974 4.909821 3.901047 34 H 1.082954 2.110138 3.400509 3.842117 3.433137 35 H 3.304553 2.190411 1.088690 2.162199 3.330990 36 H 3.477759 4.391110 4.382766 3.706639 2.726586 37 H 5.537056 6.340328 7.175414 7.584864 7.139243 38 H 7.179607 7.800696 8.348805 8.740021 8.440764 39 H 9.203558 9.650447 9.953425 10.335360 10.189737 40 H 8.295252 8.550727 8.230061 8.243107 8.249259 41 H 5.944149 6.364881 6.171025 6.102954 5.931898 42 H 4.315912 5.255170 5.274071 4.259279 2.957898 43 H 4.670363 5.864423 6.282957 5.524049 4.197009 21 22 23 24 25 21 C 0.000000 22 C 1.477737 0.000000 23 C 3.889569 2.424159 0.000000 24 C 3.613808 2.216994 1.368208 0.000000 25 C 4.865633 3.587681 2.539799 1.475105 0.000000 26 C 6.100812 4.723346 3.019994 2.507135 1.401356 27 C 7.285463 5.975126 4.404160 3.778357 2.422055 28 C 7.450351 6.305995 5.207726 4.267431 2.792435 29 C 6.487679 5.517552 4.955787 3.765008 2.422248 30 C 5.125771 4.131160 3.774872 2.485823 1.400740 31 C 8.830960 7.726479 6.621543 5.705310 4.230325 32 H 6.298614 7.326517 9.053021 9.464369 10.892899 33 H 5.004900 6.456992 8.792127 8.601756 9.775521 34 H 2.958378 3.053668 4.255972 4.663828 6.007946 35 H 4.883284 5.287269 6.701720 6.300145 7.008305 36 H 1.085478 2.132884 4.488024 3.915051 4.949017 37 H 4.931578 3.483021 1.080187 2.213201 2.946112 38 H 6.298160 4.843470 2.717786 2.734932 2.162663 39 H 8.231039 6.870131 5.065177 4.654125 3.406282 40 H 6.948548 6.154801 5.899454 4.634934 3.406584 41 H 4.467980 3.732511 4.043294 2.677059 2.147298 42 H 2.751895 4.144457 6.478533 6.202724 7.348920 43 H 3.087367 4.117904 6.094903 6.142475 7.420915 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407622 1.400219 0.000000 29 C 2.790487 2.427956 1.398933 0.000000 30 C 2.415958 2.790741 2.407718 1.386849 0.000000 31 C 3.721699 2.455652 1.437890 2.455248 3.722440 32 H 11.915968 13.235460 13.616364 12.742546 11.367483 33 H 11.059997 12.181631 12.160734 11.014066 9.764982 34 H 6.923355 8.204028 8.663798 7.963616 6.636647 35 H 8.106633 8.964126 8.858717 7.874632 6.887807 36 H 6.273600 7.337366 7.315941 6.225692 4.933993 37 H 2.908579 4.244403 5.284220 5.315682 4.317731 38 H 1.084507 2.133014 3.385731 3.874925 3.404046 39 H 2.148951 1.084118 2.156872 3.408753 3.874835 40 H 3.874700 3.408919 2.155575 1.084235 2.150218 41 H 3.394426 3.874082 3.393494 2.147332 1.083401 42 H 8.617220 9.731441 9.748362 8.655962 7.386795 43 H 8.525546 9.740528 9.982506 9.066838 7.750033 31 32 33 34 35 31 C 0.000000 32 H 15.028765 0.000000 33 H 13.450546 4.168982 0.000000 34 H 10.060343 5.530226 6.129579 0.000000 35 H 9.984258 7.858968 7.016627 4.186480 0.000000 36 H 8.634754 6.863940 4.858641 3.969341 5.131982 37 H 6.626555 9.747455 9.769249 4.950540 7.499156 38 H 4.586579 11.770725 11.276295 6.804550 8.460901 39 H 2.674374 14.049061 13.163340 8.980256 9.869816 40 H 2.673901 13.216796 11.193501 8.587395 8.054628 41 H 4.599732 10.739335 8.878056 6.249835 6.228139 42 H 11.056389 5.194613 2.568602 4.800099 6.248130 43 H 11.344265 4.809593 3.516531 4.756174 7.300165 36 37 38 39 40 36 H 0.000000 37 H 5.560647 0.000000 38 H 6.627344 2.239875 0.000000 39 H 8.338872 4.694286 2.459645 0.000000 40 H 6.544181 6.338853 4.959111 4.301859 0.000000 41 H 4.124688 4.793229 4.296436 4.958190 2.482299 42 H 2.485897 7.484061 8.852544 10.702889 8.917590 43 H 3.241202 6.970742 8.563743 10.614920 9.499581 41 42 43 41 H 0.000000 42 H 6.562379 0.000000 43 H 7.112980 1.780213 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277074 0.0637691 0.0619138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3651924222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.001428 -0.001395 0.001116 Rot= 1.000000 0.000022 -0.000031 -0.000077 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2096 1817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3274 2675. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22373928 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000086995 -0.000031408 0.000003881 2 9 0.000046281 0.000030817 0.000033015 3 9 0.000056963 0.000007374 -0.000058862 4 8 0.000036774 0.000001248 -0.000146119 5 1 0.000002764 0.000038668 0.000172771 6 7 0.000033054 0.000089781 -0.000068580 7 7 -0.000071328 -0.000090330 0.000019095 8 7 -0.000052272 0.000016171 0.000036684 9 7 0.000094205 0.000042071 -0.000034214 10 7 -0.000009202 0.000044324 0.000029452 11 6 0.000092763 0.000105271 0.000098173 12 6 -0.000021562 -0.000052032 -0.000213279 13 6 0.000032029 -0.000046161 0.000031973 14 6 -0.000056346 -0.000193688 0.000125515 15 6 0.000025998 0.000171585 0.000065762 16 6 -0.000015803 0.000052678 -0.000039328 17 6 -0.000004844 -0.000072957 -0.000075919 18 6 -0.000009661 0.000163658 0.000031819 19 6 -0.000088645 0.000015293 0.000001616 20 6 -0.000018085 -0.000124681 -0.000004321 21 6 0.000008148 0.000047662 -0.000167586 22 6 0.000048976 -0.000043214 0.000071921 23 6 0.000091700 -0.000094882 -0.000023134 24 6 -0.000050467 -0.000014675 -0.000076723 25 6 -0.000017950 0.000039159 0.000004681 26 6 0.000048743 -0.000039266 0.000064067 27 6 -0.000007534 -0.000100509 0.000062533 28 6 0.000022761 0.000001853 -0.000040783 29 6 0.000045130 0.000077077 -0.000053219 30 6 -0.000043696 0.000045980 -0.000022433 31 6 -0.000035686 -0.000082927 0.000021108 32 1 -0.000006506 0.000009291 0.000058967 33 1 -0.000003534 -0.000017943 0.000071326 34 1 -0.000002332 -0.000019305 0.000003847 35 1 0.000014356 -0.000080936 -0.000003504 36 1 -0.000022207 0.000021665 0.000040567 37 1 0.000025372 0.000033838 -0.000034753 38 1 -0.000052422 0.000033322 0.000025255 39 1 -0.000012142 0.000019442 -0.000037479 40 1 0.000006646 -0.000007682 0.000005937 41 1 0.000000478 -0.000014917 0.000030783 42 1 0.000002930 -0.000020243 0.000014142 43 1 -0.000046858 0.000039529 -0.000024651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213279 RMS 0.000062986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175245 RMS 0.000039228 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= 1.26D-06 DEPred=-2.08D-08 R=-6.04D+01 Trust test=-6.04D+01 RLast= 1.29D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00004 0.00180 0.00249 0.00311 0.00579 Eigenvalues --- 0.00946 0.01035 0.01457 0.01612 0.01732 Eigenvalues --- 0.01773 0.01842 0.01857 0.01966 0.02028 Eigenvalues --- 0.02060 0.02138 0.02141 0.02162 0.02179 Eigenvalues --- 0.02206 0.02260 0.02274 0.02306 0.02369 Eigenvalues --- 0.02530 0.02723 0.02804 0.02905 0.03227 Eigenvalues --- 0.03270 0.03561 0.03867 0.05047 0.05292 Eigenvalues --- 0.05666 0.05922 0.06415 0.06695 0.07061 Eigenvalues --- 0.07394 0.08026 0.08968 0.09878 0.12016 Eigenvalues --- 0.12766 0.13076 0.13875 0.14090 0.15073 Eigenvalues --- 0.15129 0.15426 0.15675 0.15893 0.16004 Eigenvalues --- 0.16066 0.17402 0.17574 0.18863 0.20115 Eigenvalues --- 0.21620 0.21756 0.22203 0.22467 0.22630 Eigenvalues --- 0.23600 0.24244 0.24630 0.24854 0.24999 Eigenvalues --- 0.25551 0.25635 0.27411 0.27736 0.29023 Eigenvalues --- 0.29556 0.30532 0.31264 0.31523 0.32197 Eigenvalues --- 0.32476 0.33521 0.33959 0.34464 0.34845 Eigenvalues --- 0.35061 0.35133 0.35186 0.35422 0.35454 Eigenvalues --- 0.35492 0.35675 0.35779 0.35970 0.36083 Eigenvalues --- 0.36366 0.36877 0.37540 0.41101 0.41976 Eigenvalues --- 0.42512 0.42656 0.43865 0.45602 0.46175 Eigenvalues --- 0.46840 0.47463 0.48049 0.48953 0.49177 Eigenvalues --- 0.49830 0.50165 0.52120 0.52662 0.52989 Eigenvalues --- 0.54951 0.55884 0.56696 0.61552 0.62725 Eigenvalues --- 0.63945 0.67104 1.28976 Eigenvalue 1 is 4.04D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50250 0.49810 0.48059 0.47618 0.06275 D83 D90 D77 D75 D78 1 0.06008 0.05837 -0.05145 -0.05130 -0.05010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.50763460D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.01597 0.09612 0.88792 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00378804 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000849 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 3.29494 0.00004 0.00021 0.00001 0.00021 3.29515 R2 3.23933 -0.00007 -0.00027 0.00000 -0.00027 3.23906 R3 2.53580 -0.00006 -0.00011 -0.00001 -0.00012 2.53568 R4 2.54973 0.00007 0.00010 0.00001 0.00011 2.54985 R5 1.84842 -0.00018 -0.00038 -0.00000 -0.00038 1.84804 R6 2.60651 -0.00005 -0.00019 0.00000 -0.00019 2.60632 R7 2.56099 0.00002 0.00007 0.00000 0.00007 2.56106 R8 2.49881 -0.00008 -0.00012 -0.00001 -0.00013 2.49868 R9 2.55184 -0.00005 -0.00000 0.00001 0.00001 2.55185 R10 2.49606 -0.00000 -0.00004 0.00000 -0.00004 2.49602 R11 2.53394 0.00007 0.00010 0.00000 0.00010 2.53404 R12 2.74943 -0.00001 0.00001 0.00000 0.00001 2.74944 R13 2.45750 -0.00002 -0.00004 0.00001 -0.00003 2.45746 R14 2.60367 0.00005 0.00014 -0.00000 0.00014 2.60381 R15 2.18833 0.00005 0.00003 0.00000 0.00004 2.18836 R16 2.04167 -0.00004 -0.00010 -0.00000 -0.00010 2.04157 R17 2.04159 -0.00000 0.00002 -0.00001 0.00002 2.04160 R18 2.86584 -0.00005 -0.00010 0.00001 -0.00009 2.86574 R19 2.05417 -0.00001 0.00002 -0.00000 0.00002 2.05418 R20 2.06624 -0.00006 -0.00016 -0.00001 -0.00017 2.06607 R21 2.94934 0.00005 0.00035 0.00002 0.00037 2.94970 R22 2.77767 -0.00010 -0.00019 -0.00001 -0.00020 2.77747 R23 2.79940 0.00001 0.00027 -0.00001 0.00025 2.79965 R24 2.78133 -0.00003 0.00002 -0.00002 0.00000 2.78133 R25 2.98119 0.00002 -0.00054 0.00001 -0.00053 2.98067 R26 2.54483 -0.00002 -0.00010 0.00001 -0.00009 2.54474 R27 2.04649 0.00002 0.00008 -0.00000 0.00008 2.04656 R28 2.74540 0.00002 0.00038 -0.00001 0.00037 2.74577 R29 2.54403 -0.00004 -0.00032 0.00001 -0.00031 2.54372 R30 2.05733 -0.00006 -0.00019 -0.00000 -0.00019 2.05713 R31 2.51853 0.00009 -0.00002 0.00001 -0.00001 2.51852 R32 2.79252 -0.00001 0.00016 0.00001 0.00018 2.79269 R33 2.05126 0.00002 0.00004 -0.00000 0.00004 2.05130 R34 2.58554 0.00004 0.00003 -0.00000 0.00002 2.58556 R35 2.04126 -0.00005 -0.00012 -0.00000 -0.00013 2.04113 R36 2.78754 0.00011 0.00024 -0.00000 0.00024 2.78778 R37 2.64818 0.00008 0.00013 0.00000 0.00013 2.64831 R38 2.64701 0.00005 0.00006 0.00001 0.00007 2.64708 R39 2.61850 -0.00003 -0.00003 -0.00001 -0.00003 2.61846 R40 2.04942 -0.00003 -0.00005 -0.00000 -0.00005 2.04937 R41 2.64603 0.00002 0.00004 0.00001 0.00005 2.64608 R42 2.04869 -0.00003 -0.00010 -0.00000 -0.00010 2.04859 R43 2.64360 0.00008 0.00015 0.00000 0.00016 2.64376 R44 2.71722 0.00004 0.00013 0.00000 0.00013 2.71735 R45 2.62077 0.00000 0.00002 -0.00001 0.00001 2.62078 R46 2.04891 -0.00000 -0.00002 0.00000 -0.00002 2.04889 R47 2.04733 -0.00003 -0.00005 -0.00000 -0.00006 2.04727 A1 1.55373 -0.00002 -0.00008 0.00000 -0.00007 1.55365 A2 1.87038 -0.00001 -0.00008 0.00001 -0.00007 1.87031 A3 1.79513 -0.00013 -0.00036 0.00001 -0.00035 1.79478 A4 1.79523 -0.00010 -0.00024 0.00000 -0.00024 1.79499 A5 1.91219 0.00001 -0.00001 0.00000 -0.00001 1.91218 A6 2.09744 0.00001 0.00002 -0.00001 0.00001 2.09745 A7 2.27353 -0.00002 -0.00000 0.00001 0.00000 2.27353 A8 1.94970 -0.00005 -0.00015 0.00000 -0.00014 1.94955 A9 1.99821 0.00015 0.00039 -0.00001 0.00038 1.99859 A10 2.15949 -0.00003 0.00010 0.00002 0.00012 2.15961 A11 2.12548 -0.00011 -0.00049 -0.00001 -0.00050 2.12498 A12 1.92399 0.00007 0.00023 -0.00001 0.00022 1.92421 A13 2.21638 0.00004 0.00056 0.00001 0.00058 2.21696 A14 2.14281 -0.00011 -0.00079 -0.00001 -0.00080 2.14201 A15 1.92409 -0.00003 0.00001 0.00000 0.00001 1.92409 A16 1.88810 -0.00001 0.00008 0.00000 0.00008 1.88819 A17 1.90409 0.00004 0.00006 0.00000 0.00006 1.90415 A18 1.96320 0.00001 -0.00006 0.00001 -0.00005 1.96315 A19 1.87332 -0.00000 -0.00004 -0.00001 -0.00006 1.87326 A20 1.91047 -0.00000 -0.00004 0.00000 -0.00004 1.91043 A21 1.97945 0.00000 0.00004 -0.00001 0.00004 1.97948 A22 2.00552 0.00006 0.00028 -0.00000 0.00028 2.00580 A23 2.00177 0.00003 0.00024 0.00000 0.00025 2.00201 A24 2.11772 -0.00006 -0.00035 -0.00001 -0.00037 2.11736 A25 2.10856 -0.00003 -0.00005 0.00002 -0.00003 2.10853 A26 2.03208 -0.00004 -0.00012 0.00000 -0.00012 2.03196 A27 2.14716 0.00008 0.00014 0.00001 0.00014 2.14730 A28 1.94794 -0.00005 -0.00042 0.00001 -0.00041 1.94753 A29 2.07643 0.00002 0.00009 -0.00000 0.00009 2.07651 A30 2.10599 0.00005 0.00061 -0.00001 0.00060 2.10659 A31 2.10003 0.00003 0.00008 -0.00000 0.00008 2.10010 A32 2.08549 -0.00002 -0.00010 0.00000 -0.00010 2.08539 A33 2.09757 -0.00001 0.00002 -0.00000 0.00002 2.09759 A34 2.10957 -0.00000 0.00010 0.00000 0.00010 2.10968 A35 2.07440 -0.00002 -0.00013 -0.00001 -0.00014 2.07426 A36 2.08180 0.00002 -0.00008 -0.00000 -0.00008 2.08172 A37 2.01817 -0.00004 -0.00066 0.00002 -0.00064 2.01753 A38 2.06556 -0.00004 -0.00026 -0.00002 -0.00028 2.06528 A39 2.18007 0.00008 0.00082 0.00001 0.00083 2.18090 A40 2.15279 0.00000 0.00064 -0.00003 0.00060 2.15339 A41 2.06032 -0.00000 0.00035 -0.00001 0.00034 2.06065 A42 2.12890 -0.00001 0.00011 -0.00001 0.00010 2.12901 A43 2.08549 0.00002 -0.00052 0.00002 -0.00050 2.08499 A44 2.18461 -0.00010 -0.00077 0.00001 -0.00076 2.18385 A45 2.03158 0.00007 0.00056 0.00000 0.00057 2.03214 A46 2.12783 0.00004 0.00059 0.00000 0.00060 2.12843 A47 1.93485 -0.00003 0.00025 -0.00001 0.00024 1.93509 A48 1.94988 0.00001 -0.00037 -0.00001 -0.00038 1.94950 A49 1.99277 0.00005 0.00010 -0.00001 0.00009 1.99286 A50 2.19241 -0.00006 -0.00004 0.00001 -0.00003 2.19238 A51 2.09794 0.00001 -0.00006 0.00000 -0.00006 2.09787 A52 1.93202 0.00003 0.00014 -0.00000 0.00014 1.93215 A53 2.10000 -0.00003 0.00000 -0.00000 0.00000 2.10000 A54 2.25117 -0.00001 -0.00014 0.00000 -0.00014 2.25103 A55 1.99650 -0.00000 -0.00001 0.00000 -0.00000 1.99650 A56 2.07832 0.00001 0.00006 0.00001 0.00007 2.07839 A57 2.20835 -0.00001 -0.00006 -0.00001 -0.00006 2.20829 A58 2.11656 0.00001 0.00003 -0.00001 0.00003 2.11659 A59 2.08744 0.00001 0.00001 0.00000 0.00002 2.08746 A60 2.07918 -0.00002 -0.00004 0.00000 -0.00004 2.07914 A61 2.10655 0.00002 0.00006 0.00000 0.00006 2.10662 A62 2.10101 0.00003 0.00023 0.00000 0.00024 2.10125 A63 2.07560 -0.00006 -0.00029 -0.00001 -0.00030 2.07531 A64 2.08721 -0.00002 -0.00009 -0.00001 -0.00010 2.08711 A65 2.10227 0.00000 -0.00001 0.00001 -0.00000 2.10227 A66 2.09370 0.00002 0.00010 -0.00000 0.00010 2.09380 A67 2.09987 0.00003 0.00013 0.00001 0.00014 2.10000 A68 2.09116 -0.00006 -0.00026 -0.00000 -0.00026 2.09090 A69 2.09215 0.00003 0.00013 -0.00000 0.00013 2.09228 A70 2.08745 -0.00002 -0.00013 -0.00000 -0.00014 2.08732 A71 2.09331 0.00001 0.00003 -0.00000 0.00003 2.09334 A72 2.10242 0.00001 0.00010 0.00001 0.00010 2.10252 A73 2.10610 0.00001 0.00007 0.00000 0.00007 2.10617 A74 2.07830 0.00000 0.00002 0.00001 0.00002 2.07832 A75 2.09879 -0.00001 -0.00009 -0.00001 -0.00010 2.09869 A76 3.14100 0.00007 0.00065 0.00003 0.00068 3.14168 A77 3.14202 -0.00002 -0.00037 -0.00002 -0.00039 3.14163 D1 0.00911 -0.00002 -0.00050 -0.00000 -0.00050 0.00861 D2 3.13815 -0.00002 -0.00046 -0.00004 -0.00050 3.13765 D3 -0.00994 0.00004 0.00088 0.00001 0.00089 -0.00905 D4 3.13239 -0.00000 -0.00065 -0.00001 -0.00067 3.13172 D5 -0.89799 0.00002 -0.00005 -0.00001 -0.00006 -0.89804 D6 1.64465 -0.00001 -0.00023 -0.00004 -0.00027 1.64438 D7 2.86434 0.00004 -0.00036 -0.00004 -0.00040 2.86394 D8 -0.00691 0.00001 0.00016 0.00001 0.00017 -0.00674 D9 3.13468 -0.00001 -0.00009 -0.00003 -0.00012 3.13456 D10 0.00572 -0.00001 -0.00020 -0.00000 -0.00021 0.00551 D11 -3.13113 -0.00001 -0.00020 -0.00002 -0.00022 -3.13134 D12 -0.00123 0.00000 -0.00008 0.00001 -0.00007 -0.00130 D13 3.13326 0.00000 0.00047 -0.00001 0.00046 3.13372 D14 0.00514 -0.00001 -0.00005 -0.00002 -0.00006 0.00508 D15 -3.13645 0.00001 0.00019 0.00003 0.00022 -3.13623 D16 -0.00301 0.00000 0.00019 -0.00000 0.00018 -0.00283 D17 3.13407 0.00000 0.00019 0.00001 0.00020 3.13427 D18 -3.13656 0.00001 -0.00043 0.00002 -0.00042 -3.13698 D19 0.00052 0.00000 -0.00043 0.00003 -0.00040 0.00012 D20 -0.82933 0.00000 0.00166 -0.00001 0.00165 -0.82768 D21 -2.98261 0.00001 0.00168 -0.00002 0.00166 -2.98095 D22 1.22364 0.00000 0.00165 -0.00002 0.00162 1.22526 D23 2.30349 0.00000 0.00234 -0.00003 0.00231 2.30580 D24 0.15021 0.00001 0.00235 -0.00004 0.00231 0.15252 D25 -1.92672 -0.00000 0.00232 -0.00004 0.00228 -1.92445 D26 -0.00554 -0.00000 -0.00003 -0.00000 -0.00003 -0.00558 D27 -3.13533 -0.00001 -0.00007 0.00003 -0.00004 -3.13536 D28 -0.00245 0.00004 0.00074 0.00001 0.00075 -0.00170 D29 -3.13891 0.00003 0.00105 0.00002 0.00107 -3.13784 D30 1.20700 0.00005 0.00080 0.00001 0.00081 1.20781 D31 -1.29275 0.00003 0.00073 0.00005 0.00078 -1.29197 D32 -2.59735 0.00005 0.00125 0.00004 0.00129 -2.59606 D33 -2.96727 0.00002 0.00087 0.00002 0.00089 -2.96638 D34 0.81616 0.00000 0.00080 0.00005 0.00086 0.81702 D35 -0.48843 0.00003 0.00132 0.00005 0.00136 -0.48707 D36 -0.86488 0.00002 0.00075 0.00002 0.00077 -0.86411 D37 2.91855 0.00000 0.00069 0.00005 0.00074 2.91929 D38 1.61396 0.00003 0.00120 0.00004 0.00125 1.61520 D39 -0.03985 -0.00002 -0.00008 0.00001 -0.00007 -0.03992 D40 -2.56090 0.00001 0.00079 -0.00002 0.00077 -2.56013 D41 2.45107 -0.00002 -0.00010 -0.00003 -0.00012 2.45095 D42 -0.06998 0.00001 0.00077 -0.00006 0.00072 -0.06926 D43 0.07302 0.00005 0.00101 0.00001 0.00102 0.07404 D44 2.66976 -0.00001 -0.00031 0.00001 -0.00030 2.66946 D45 -2.39798 0.00005 0.00063 -0.00001 0.00062 -2.39736 D46 0.19876 -0.00000 -0.00069 -0.00001 -0.00071 0.19806 D47 -2.86958 -0.00004 -0.00050 0.00000 -0.00050 -2.87008 D48 0.28690 -0.00003 -0.00034 0.00004 -0.00030 0.28660 D49 -0.27999 -0.00002 -0.00109 0.00003 -0.00106 -0.28106 D50 2.87649 -0.00001 -0.00093 0.00006 -0.00086 2.87563 D51 2.29984 0.00003 -0.00044 0.00001 -0.00042 2.29942 D52 -0.82686 0.00004 -0.00027 0.00005 -0.00022 -0.82708 D53 0.06072 0.00001 0.00142 0.00000 0.00142 0.06214 D54 3.06560 0.00000 0.00092 0.00002 0.00094 3.06654 D55 -2.48641 0.00004 0.00217 -0.00002 0.00214 -2.48426 D56 0.51847 0.00004 0.00167 -0.00001 0.00166 0.52013 D57 1.22773 0.00000 0.00170 -0.00001 0.00169 1.22942 D58 -2.05057 -0.00000 0.00120 0.00000 0.00121 -2.04937 D59 -0.20725 0.00004 0.00077 -0.00001 0.00076 -0.20649 D60 -2.55889 0.00002 0.00038 0.00001 0.00039 -2.55850 D61 2.32083 0.00006 0.00113 -0.00002 0.00111 2.32194 D62 -0.03081 0.00004 0.00075 -0.00000 0.00074 -0.03007 D63 3.13350 0.00002 0.00044 0.00003 0.00047 3.13397 D64 -0.20981 -0.00002 -0.00018 -0.00002 -0.00020 -0.21001 D65 -0.02309 0.00001 0.00027 -0.00001 0.00027 -0.02282 D66 2.91679 -0.00002 -0.00034 -0.00006 -0.00040 2.91639 D67 -2.83390 -0.00000 0.00018 -0.00004 0.00013 -2.83376 D68 0.50747 -0.00001 0.00059 -0.00009 0.00051 0.50798 D69 0.50532 0.00003 0.00076 0.00000 0.00076 0.50608 D70 -2.43649 0.00002 0.00117 -0.00004 0.00114 -2.43535 D71 -0.27025 -0.00001 -0.00010 0.00001 -0.00009 -0.27034 D72 2.65672 -0.00002 -0.00071 0.00005 -0.00066 2.65607 D73 2.74840 -0.00003 -0.00168 0.00001 -0.00167 2.74673 D74 -0.25091 -0.00003 -0.00118 -0.00001 -0.00118 -0.25210 D75 -0.11248 -0.00002 -0.00010 -0.00007 -0.00016 -0.11264 D76 3.01586 -0.00001 -0.00005 -0.00010 -0.00016 3.01571 D77 1.20669 0.00001 0.00027 -0.00005 0.00022 1.20692 D78 -1.94815 0.00001 0.00032 -0.00009 0.00023 -1.94792 D79 -2.73080 0.00002 0.00092 -0.00007 0.00084 -2.72996 D80 0.39754 0.00002 0.00096 -0.00011 0.00085 0.39839 D81 0.00926 -0.00005 -0.00111 -0.00001 -0.00112 0.00814 D82 -3.13791 -0.00005 -0.00144 -0.00003 -0.00147 -3.13938 D83 -3.13315 -0.00000 0.00059 0.00001 0.00060 -3.13255 D84 0.00286 0.00001 0.00026 -0.00000 0.00026 0.00312 D85 -3.06496 0.00000 0.00426 0.00002 0.00427 -3.06069 D86 0.07765 0.00001 0.00453 0.00004 0.00458 0.08223 D87 0.08245 -0.00000 0.00460 0.00003 0.00463 0.08708 D88 -3.05812 0.00000 0.00488 0.00006 0.00494 -3.05319 D89 -3.13616 0.00001 0.00066 0.00003 0.00069 -3.13547 D90 0.01208 -0.00002 -0.00037 -0.00000 -0.00037 0.01171 D91 0.00442 0.00000 0.00039 0.00000 0.00039 0.00481 D92 -3.13052 -0.00003 -0.00064 -0.00003 -0.00067 -3.13120 D93 3.13699 -0.00000 -0.00040 -0.00002 -0.00043 3.13657 D94 -0.00313 -0.00001 -0.00077 -0.00002 -0.00079 -0.00393 D95 -0.00360 0.00000 -0.00013 0.00000 -0.00013 -0.00373 D96 3.13946 -0.00001 -0.00050 0.00000 -0.00050 3.13896 D97 -0.00217 -0.00000 -0.00028 -0.00001 -0.00028 -0.00245 D98 -3.14031 -0.00003 -0.00101 -0.00004 -0.00105 -3.14136 D99 3.13287 0.00003 0.00074 0.00002 0.00076 3.13363 D100 -0.00528 0.00000 0.00000 -0.00001 -0.00000 -0.00528 D101 -0.00094 -0.00000 -0.00009 0.00001 -0.00008 -0.00102 D102 -3.14041 -0.00002 -0.00064 -0.00001 -0.00065 -3.14106 D103 3.13722 0.00002 0.00064 0.00004 0.00068 3.13790 D104 -0.00225 0.00001 0.00009 0.00002 0.00011 -0.00214 D105 0.00174 0.00001 0.00034 -0.00000 0.00034 0.00208 D106 -3.14093 0.00000 0.00025 0.00001 0.00025 -3.14067 D107 3.14121 0.00002 0.00089 0.00002 0.00091 -3.14107 D108 -0.00146 0.00002 0.00080 0.00003 0.00083 -0.00064 D109 0.00056 -0.00001 -0.00022 -0.00000 -0.00023 0.00033 D110 3.14067 0.00000 0.00015 -0.00000 0.00014 3.14081 D111 -3.13995 -0.00000 -0.00013 -0.00001 -0.00015 -3.14010 D112 0.00015 0.00001 0.00024 -0.00001 0.00023 0.00038 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.020361 0.000006 NO RMS Displacement 0.003788 0.000004 NO Predicted change in Energy=-1.255517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647526 5.300802 7.297107 2 9 0 -1.111869 7.920008 3.842939 3 9 0 3.888187 9.620412 3.883504 4 8 0 3.115733 5.624549 4.903931 5 1 0 3.257709 5.387598 3.965814 6 7 0 5.255981 7.457585 0.950117 7 7 0 4.349658 6.053476 2.457989 8 7 0 4.951276 7.088921 3.082035 9 7 0 2.054271 7.542770 8.479325 10 7 0 -0.391478 9.413760 15.446290 11 6 0 4.555625 6.320506 1.180928 12 6 0 5.483156 7.915250 2.169653 13 6 0 4.939671 7.174076 4.534436 14 6 0 3.540023 6.927151 5.063343 15 6 0 2.419449 8.005252 4.927424 16 6 0 1.063683 7.508723 4.595416 17 6 0 0.117019 8.359202 4.155086 18 6 0 0.345131 9.790594 4.256526 19 6 0 1.632659 10.179548 4.202607 20 6 0 2.658395 9.344310 4.365213 21 6 0 3.075609 7.577948 6.296637 22 6 0 2.296476 6.917844 7.364904 23 6 0 1.009631 5.522432 8.872511 24 6 0 1.323961 6.765016 9.351271 25 6 0 0.953306 7.318418 10.667578 26 6 0 0.295363 6.536302 11.626428 27 6 0 -0.053721 7.070327 12.856440 28 6 0 0.257483 8.404908 13.144067 29 6 0 0.917758 9.195938 12.197730 30 6 0 1.261172 8.651185 10.969448 31 6 0 -0.102024 8.963683 14.419311 32 1 0 4.187618 5.673159 0.398193 33 1 0 6.010759 8.819200 2.437443 34 1 0 0.834848 6.457886 4.722894 35 1 0 -0.486502 10.426375 4.555172 36 1 0 3.702652 8.372156 6.689532 37 1 0 0.445920 4.733571 9.348522 38 1 0 0.055707 5.499360 11.418077 39 1 0 -0.562411 6.461598 13.595280 40 1 0 1.156474 10.228344 12.427291 41 1 0 1.772003 9.254393 10.228581 42 1 0 5.325970 8.149136 4.820199 43 1 0 5.585142 6.392325 4.943802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138656 0.000000 3 F 5.944096 5.281438 0.000000 4 O 2.826259 4.926201 4.195816 0.000000 5 H 3.701045 5.051872 4.280303 0.977939 0.000000 6 N 7.612946 7.009407 3.892743 4.855237 4.168017 7 N 5.593308 5.935512 3.868861 2.772936 1.977190 8 N 5.646146 6.166961 2.860237 2.972020 2.558072 9 N 2.567002 5.626973 5.366695 4.194009 5.144395 10 N 9.353242 11.721263 12.331109 11.738824 12.701491 11 C 6.848685 6.462601 4.317264 4.051962 3.210996 12 C 6.916516 6.803990 2.896341 4.281154 3.816783 13 C 4.688254 6.136426 2.741148 2.421633 2.518695 14 C 3.349068 4.910728 2.960894 1.379204 1.911673 15 C 3.677678 3.695076 2.419855 2.480546 2.911955 16 C 3.537644 2.338462 3.597760 2.802892 3.115978 17 C 4.644196 1.341825 3.985739 4.126909 4.327839 18 C 5.576701 2.406864 3.566701 5.044928 5.287153 19 C 5.777397 3.573139 2.345605 4.841423 5.065534 20 C 5.095862 4.064025 1.349320 3.786290 4.021723 21 C 2.868059 4.865451 3.264223 2.399377 3.203674 22 C 1.743720 5.002538 4.685890 2.898307 3.849601 23 C 1.714039 5.962024 7.068926 4.493966 5.398862 24 C 2.543267 6.132617 6.680196 4.928483 5.885559 25 C 3.989084 7.155596 7.741858 6.384740 7.345201 26 C 4.700832 8.029797 9.075957 7.346955 8.293372 27 C 6.077141 9.115088 10.126952 8.682057 9.635371 28 C 6.764217 9.413885 10.020853 9.154225 10.116612 29 C 6.302440 8.691945 8.839117 8.413407 9.367137 30 C 4.986023 7.546726 7.619135 7.027832 7.980479 31 C 8.197769 10.675612 11.285225 10.585189 11.547804 32 H 7.361096 6.708143 5.274264 4.631735 3.697864 33 H 7.418440 7.315449 2.690417 4.966943 4.657369 34 H 2.936982 2.588790 4.475380 2.435089 2.754803 35 H 6.192236 2.679596 4.498735 6.012925 6.305214 36 H 3.745118 5.611341 3.076745 3.328992 4.064996 37 H 2.444158 6.549163 8.099187 5.260811 6.107982 38 H 4.422183 8.037754 9.404295 7.198162 8.111814 39 H 6.774825 9.876083 11.140221 9.474648 10.415057 40 H 7.130259 9.174143 8.990447 9.035185 9.972191 41 H 4.923405 7.132582 6.698672 6.582802 7.508773 42 H 5.270582 6.515620 2.260369 3.356441 3.554401 43 H 4.715325 6.956700 3.797951 2.586320 2.717146 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184910 1.350380 0.000000 9 N 8.182125 6.613870 6.142422 0.000000 10 N 15.679906 14.229049 13.668383 7.617145 0.000000 11 C 1.355256 1.320838 2.088350 7.811357 15.412417 12 C 1.322246 2.198673 1.340954 7.190824 14.595408 13 C 3.609400 2.432178 1.454941 4.901389 12.349328 14 C 4.488263 2.864731 2.437906 3.775629 11.377412 15 C 4.915773 3.692322 3.264241 3.600450 10.978695 16 C 5.555735 4.181384 4.192843 4.008387 11.112521 17 C 6.123208 5.109965 5.112249 4.808175 11.351737 18 C 6.363311 5.765155 5.467635 5.079951 11.220312 19 C 5.578193 5.239298 4.671281 5.041892 11.450064 20 C 4.687224 4.162626 3.462748 4.531713 11.493337 21 C 5.775274 4.322318 3.753790 2.410082 9.955252 22 C 7.085160 5.388924 5.041845 1.300434 8.874880 23 C 9.194598 7.251474 7.177748 2.308166 7.766602 24 C 9.301604 7.561644 7.250217 1.377877 6.863514 25 C 10.628332 8.973997 8.577697 2.459860 5.388413 26 C 11.808477 10.036468 9.746259 3.743127 4.831445 27 C 13.042371 11.338056 10.981318 4.881186 3.509000 28 C 13.212677 11.681925 11.180698 5.072628 2.595990 29 C 12.179937 10.794237 10.188459 4.225064 3.509228 30 C 10.852197 9.419754 8.846967 2.838716 4.832689 31 C 14.573803 13.090454 12.553262 6.477039 1.158032 32 H 2.151789 2.100871 3.128987 8.564537 16.168037 33 H 2.153096 3.226284 2.128818 7.333989 14.511107 34 H 5.897429 4.200860 4.476115 4.095697 11.190724 35 H 7.401774 6.849004 6.548141 5.492693 10.938504 36 H 6.015825 4.868351 4.027379 2.570681 9.722533 37 H 10.054360 8.028745 8.069372 3.351700 7.732282 38 H 11.851400 9.951293 9.797086 4.099518 5.634625 39 H 13.955136 12.179254 11.887918 5.847133 3.488655 40 H 12.498344 11.270001 10.563632 4.858476 3.489134 41 H 10.072563 8.790465 8.116044 2.463580 5.650711 42 H 3.932006 3.305300 2.070184 4.945796 12.132695 43 H 4.146402 2.796517 2.086435 5.127426 12.455975 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481678 2.537107 0.000000 14 C 4.058646 3.622920 1.516486 0.000000 15 C 4.630102 4.123070 2.682687 1.560917 0.000000 16 C 5.026356 5.057800 3.890886 2.586395 1.481510 17 C 5.718665 5.738856 4.980603 3.820033 2.454174 18 C 6.263312 5.854166 5.294638 4.365500 2.817862 19 C 5.706704 4.907777 4.480993 3.867426 2.423213 20 C 4.783570 3.852528 3.153216 2.665953 1.471819 21 C 5.471936 4.789786 2.596766 1.469772 1.577301 22 C 6.610758 6.175790 3.881197 2.616042 2.671870 23 C 8.507141 8.406326 6.082108 4.783919 4.869876 24 C 8.797485 8.378400 6.036770 4.829446 4.723209 25 C 10.196522 9.648341 7.316241 6.184791 5.964116 26 C 11.282946 10.874065 8.501336 7.331758 7.179569 27 C 12.574811 12.065584 9.705694 8.582998 8.358227 28 C 12.881593 12.164916 9.877428 8.846295 8.505707 29 C 11.952912 11.092581 8.887620 7.932411 7.518654 30 C 10.587758 9.787908 7.557949 6.561062 6.185862 31 C 14.280576 13.503613 11.239757 10.244321 9.867742 32 H 1.080353 3.137429 4.463948 4.873961 5.392496 33 H 3.152731 1.080370 2.872462 4.071822 4.445224 34 H 5.138928 5.499975 4.171093 2.766602 2.224216 35 H 7.325758 6.901686 6.326234 5.358704 3.800652 36 H 5.939827 4.879371 2.758632 2.181508 2.210487 37 H 9.279958 9.329147 7.023196 5.722589 5.843357 38 H 11.212616 10.992137 8.604783 7.386588 7.348153 39 H 13.428713 13.007957 10.624473 9.478431 9.295488 40 H 12.381684 11.370564 9.270292 8.414684 7.923714 41 H 9.910412 8.972864 6.839966 5.934782 5.484688 42 H 4.145070 2.665483 1.087028 2.177607 2.912054 43 H 3.901831 3.166324 1.093320 2.117273 3.552944 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758865 2.369195 1.346077 0.000000 20 C 2.442433 2.733712 2.358426 1.332741 0.000000 21 C 2.635677 3.734950 4.063664 3.638047 2.650377 22 C 3.088524 4.138898 4.660735 4.591240 3.875160 23 C 4.716123 5.576568 6.321873 6.624568 6.135218 24 C 4.820685 5.567627 6.005718 6.185715 5.770116 25 C 6.076146 6.647944 6.898051 7.102355 6.836034 26 C 7.139401 7.692576 8.056572 8.377036 8.135974 27 C 8.347772 8.797949 9.028701 9.348795 9.199321 28 C 8.633223 8.990194 8.995343 9.219011 9.149597 29 C 7.788656 8.125603 7.983999 8.087062 8.024971 30 C 6.478619 6.915914 6.870277 6.947233 6.785910 31 C 9.999234 10.284341 10.206171 10.434007 10.433104 32 H 5.544813 6.156204 6.826764 6.427202 5.617216 33 H 5.554076 6.156140 6.029263 4.912647 3.902612 34 H 1.082994 2.110139 3.400627 3.841611 3.432885 35 H 3.304147 2.190322 1.088587 2.162422 3.331265 36 H 3.477786 4.390939 4.382286 3.706256 2.727272 37 H 5.538512 6.342330 7.177190 7.586004 7.140540 38 H 7.183471 7.805991 8.353817 8.743795 8.443963 39 H 9.205336 9.652968 9.955811 10.337495 10.192043 40 H 8.291153 8.544210 8.222609 8.238602 8.248296 41 H 5.939834 6.358276 6.163515 6.098172 5.930671 42 H 4.315987 5.255442 5.274549 4.259640 2.958277 43 H 4.670258 5.864388 6.283175 5.523997 4.197002 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889543 2.424051 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587788 2.539882 1.475229 0.000000 26 C 6.100940 4.723412 3.020293 2.507322 1.401424 27 C 7.285699 5.975253 4.404359 3.778549 2.422142 28 C 7.450705 6.306154 5.207742 4.267543 2.792423 29 C 6.488229 5.517860 4.955821 3.765197 2.422336 30 C 5.126323 4.131472 3.774852 2.485975 1.400777 31 C 8.831503 7.726766 6.621553 5.705488 4.230381 32 H 6.297335 7.325348 9.051872 9.463101 10.891644 33 H 5.004916 6.456850 8.791476 8.601556 9.775750 34 H 2.958415 3.054199 4.257340 4.664272 6.007813 35 H 4.882097 5.286714 6.702722 6.299674 7.006707 36 H 1.085502 2.132717 4.487615 3.914834 4.949153 37 H 4.931506 3.482864 1.080119 2.213081 2.945977 38 H 6.298372 4.843692 2.718530 2.735331 2.162846 39 H 8.231138 6.870152 5.065362 4.654253 3.406314 40 H 6.949288 6.155224 5.899460 4.635148 3.406691 41 H 4.468785 3.732985 4.043225 2.677203 2.147320 42 H 2.751408 4.143602 6.477005 6.201813 7.348614 43 H 3.087656 4.117430 6.093174 6.141852 7.421130 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428146 1.399016 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721598 2.455544 1.437958 2.455467 3.722568 32 H 11.915029 13.234385 13.614908 12.740920 11.365921 33 H 11.059603 12.181624 12.161563 11.015616 9.766366 34 H 6.925025 8.204828 8.662586 7.960966 6.634136 35 H 8.108431 8.964452 8.854883 7.867313 6.881032 36 H 6.273191 7.337292 7.316508 6.226918 4.935217 37 H 2.908842 4.244473 5.283974 5.315386 4.317376 38 H 1.084478 2.132791 3.385552 3.875007 3.404176 39 H 2.148892 1.084067 2.156912 3.408909 3.874886 40 H 3.874800 3.409079 2.155661 1.084226 2.150279 41 H 3.394475 3.874152 3.393443 2.147254 1.083371 42 H 8.615858 9.730677 9.748936 8.657719 7.388363 43 H 8.524083 9.739934 9.983926 9.069961 7.752908 31 32 33 34 35 31 C 0.000000 32 H 15.027319 0.000000 33 H 13.451845 4.168927 0.000000 34 H 10.058690 5.528101 6.130998 0.000000 35 H 9.979405 7.856267 7.020127 4.186049 0.000000 36 H 8.635679 6.862996 4.858751 3.969432 5.130723 37 H 6.626235 9.746359 9.768459 4.951864 7.500242 38 H 4.586264 11.770333 11.275449 6.808179 8.465750 39 H 2.674212 14.048043 13.162909 8.981736 9.871615 40 H 2.674197 13.215020 11.195840 8.583562 8.044180 41 H 4.599859 10.737642 8.880218 6.245903 6.217874 42 H 11.057557 5.194270 2.568160 4.799997 6.248270 43 H 11.346410 4.809660 3.514641 4.755880 7.299962 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626636 2.240928 0.000000 39 H 8.338486 4.694440 2.459306 0.000000 40 H 6.546017 6.338473 4.959183 4.301993 0.000000 41 H 4.126817 4.792789 4.296608 4.958211 2.482294 42 H 2.485821 7.482424 8.850366 10.701536 8.920519 43 H 3.242078 6.968832 8.560857 10.613448 9.504249 41 42 43 41 H 0.000000 42 H 6.565278 0.000000 43 H 7.117609 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277851 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4069646823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.001506 0.001498 -0.001185 Rot= 1.000000 -0.000024 0.000034 0.000082 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3275 2677. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 9 cycles NFock= 9 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 -0.000000111 -0.000000140 -0.000001115 2 9 -0.000000366 0.000001271 -0.000000517 3 9 0.000000670 0.000001105 0.000000941 4 8 -0.000000010 0.000002361 -0.000000178 5 1 0.000000395 0.000001477 -0.000001560 6 7 0.000000361 0.000002556 -0.000000385 7 7 0.000000142 0.000002400 -0.000000654 8 7 0.000000181 0.000001406 0.000000651 9 7 0.000000457 -0.000001101 -0.000000294 10 7 -0.000000417 -0.000003973 0.000000276 11 6 0.000000083 0.000002242 -0.000000246 12 6 0.000000311 0.000001628 0.000000835 13 6 -0.000000508 0.000001154 0.000000408 14 6 0.000000140 -0.000001223 -0.000000652 15 6 0.000000904 0.000001164 0.000000608 16 6 0.000000368 0.000000723 0.000000410 17 6 0.000000238 0.000002093 0.000000607 18 6 -0.000000231 0.000000401 0.000000439 19 6 0.000000050 0.000001830 0.000000752 20 6 0.000000391 0.000000607 0.000000937 21 6 -0.000000266 0.000000950 -0.000000347 22 6 0.000000434 0.000000195 0.000000143 23 6 -0.000000033 -0.000000938 -0.000000290 24 6 -0.000000902 -0.000000771 -0.000000867 25 6 -0.000000338 -0.000001924 0.000000093 26 6 -0.000000525 -0.000001816 -0.000000952 27 6 0.000000075 -0.000001701 -0.000000157 28 6 -0.000000566 -0.000002758 0.000000257 29 6 -0.000000887 -0.000002600 0.000001084 30 6 0.000000080 -0.000001735 0.000000708 31 6 -0.000000243 -0.000003108 0.000000040 32 1 0.000000716 0.000002770 -0.000001044 33 1 0.000000448 0.000002139 0.000000567 34 1 0.000000166 0.000000908 -0.000000774 35 1 0.000000300 0.000001239 0.000001417 36 1 -0.000000192 -0.000000350 0.000000358 37 1 -0.000000483 -0.000001293 -0.000001285 38 1 -0.000000261 -0.000002158 -0.000001330 39 1 -0.000000527 -0.000002936 -0.000000712 40 1 -0.000000259 -0.000002366 0.000001058 41 1 -0.000000226 -0.000001306 0.000000600 42 1 0.000000067 0.000000849 0.000000530 43 1 0.000000375 0.000000729 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003973 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001674 RMS 0.000000256 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 132 136 141 143 145 146 151 153 155 157 169 173 178 179 181 185 187 188 190 192 194 197 158 198 199 200 201 204 205 206 207 208 209 211 213 214 217 218 219 223 225 226 227 228 DE= -1.26D-06 DEPred=-1.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4090D-02 3.9460D-02 Trust test= 1.00D+00 RLast= 1.32D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00021 0.00153 0.00198 0.00259 0.00622 Eigenvalues --- 0.00904 0.01086 0.01459 0.01656 0.01718 Eigenvalues --- 0.01778 0.01839 0.01881 0.01956 0.02041 Eigenvalues --- 0.02067 0.02132 0.02141 0.02159 0.02171 Eigenvalues --- 0.02207 0.02219 0.02257 0.02359 0.02394 Eigenvalues --- 0.02494 0.02696 0.02792 0.02924 0.03268 Eigenvalues --- 0.03341 0.03637 0.03840 0.05031 0.05364 Eigenvalues --- 0.05652 0.05957 0.06446 0.06722 0.07043 Eigenvalues --- 0.07373 0.07926 0.08987 0.09804 0.12017 Eigenvalues --- 0.12828 0.13333 0.13807 0.14351 0.15008 Eigenvalues --- 0.15104 0.15416 0.15742 0.15899 0.16004 Eigenvalues --- 0.16073 0.17621 0.17760 0.18825 0.20169 Eigenvalues --- 0.21762 0.21831 0.22205 0.22515 0.22570 Eigenvalues --- 0.23422 0.24296 0.24627 0.24780 0.25028 Eigenvalues --- 0.25584 0.25878 0.27375 0.27734 0.29137 Eigenvalues --- 0.29600 0.30475 0.30957 0.31487 0.32313 Eigenvalues --- 0.32449 0.33456 0.34172 0.34460 0.34888 Eigenvalues --- 0.35051 0.35192 0.35240 0.35422 0.35458 Eigenvalues --- 0.35481 0.35666 0.35844 0.35971 0.36138 Eigenvalues --- 0.36369 0.36868 0.37695 0.41368 0.41554 Eigenvalues --- 0.42534 0.42680 0.44397 0.45567 0.46063 Eigenvalues --- 0.46595 0.47385 0.47965 0.49125 0.49431 Eigenvalues --- 0.49611 0.50203 0.52105 0.52484 0.52966 Eigenvalues --- 0.54975 0.56132 0.57167 0.61476 0.62565 Eigenvalues --- 0.64509 0.67189 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.59908944D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85226 0.00263 0.03399 0.11112 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 -0.00001 -0.00001 2.60631 R7 2.56106 -0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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-0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00001 0.00001 0.00034 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 0.00000 -0.00001 -0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.451292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647539 5.300792 7.297117 2 9 0 -1.111901 7.919969 3.842969 3 9 0 3.888143 9.620403 3.883457 4 8 0 3.115733 5.624547 4.903915 5 1 0 3.257703 5.387613 3.965792 6 7 0 5.256062 7.457581 0.950124 7 7 0 4.349639 6.053517 2.457978 8 7 0 4.951277 7.088942 3.082036 9 7 0 2.054265 7.542771 8.479320 10 7 0 -0.391444 9.413766 15.446293 11 6 0 4.555656 6.320529 1.180921 12 6 0 5.483217 7.915246 2.169665 13 6 0 4.939659 7.174094 4.534437 14 6 0 3.540012 6.927148 5.063335 15 6 0 2.419434 8.005244 4.927421 16 6 0 1.063664 7.508705 4.595430 17 6 0 0.116986 8.359174 4.155110 18 6 0 0.345090 9.790568 4.256541 19 6 0 1.632616 10.179525 4.202597 20 6 0 2.658363 9.344299 4.365196 21 6 0 3.075596 7.577947 6.296628 22 6 0 2.296472 6.917842 7.364902 23 6 0 1.009646 5.522424 8.872523 24 6 0 1.323961 6.765016 9.351271 25 6 0 0.953307 7.318422 10.667576 26 6 0 0.295306 6.536326 11.626403 27 6 0 -0.053768 7.070352 12.856417 28 6 0 0.257492 8.404915 13.144065 29 6 0 0.917814 9.195928 12.197748 30 6 0 1.261228 8.651173 10.969467 31 6 0 -0.102004 8.963690 14.419310 32 1 0 4.187652 5.673191 0.398178 33 1 0 6.010845 8.819178 2.437463 34 1 0 0.834841 6.457864 4.722906 35 1 0 -0.486537 10.426348 4.555205 36 1 0 3.702639 8.372153 6.689522 37 1 0 0.445949 4.733556 9.348540 38 1 0 0.055600 5.499401 11.418030 39 1 0 -0.562499 6.461638 13.595242 40 1 0 1.156572 10.228321 12.427324 41 1 0 1.772096 9.254367 10.228614 42 1 0 5.325938 8.149161 4.820204 43 1 0 5.585142 6.392355 4.943807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138651 0.000000 3 F 5.944108 5.281435 0.000000 4 O 2.826275 4.926201 4.195809 0.000000 5 H 3.701066 5.051866 4.280274 0.977940 0.000000 6 N 7.612981 7.009515 3.892742 4.855252 4.168028 7 N 5.593317 5.935508 3.868804 2.772930 1.977183 8 N 5.646156 6.166989 2.860214 2.972022 2.558073 9 N 2.567002 5.626955 5.366714 4.194022 5.144404 10 N 9.353240 11.721246 12.331129 11.738834 12.701499 11 C 6.848712 6.462655 4.317226 4.051968 3.211000 12 C 6.916542 6.804083 2.896360 4.281168 3.816793 13 C 4.688253 6.136435 2.741147 2.421634 2.518699 14 C 3.349070 4.910731 2.960900 1.379201 1.911665 15 C 3.677681 3.695082 2.419857 2.480545 2.911943 16 C 3.537641 2.338464 3.597758 2.802892 3.115972 17 C 4.644190 1.341826 3.985739 4.126909 4.327830 18 C 5.576699 2.406866 3.566703 5.044927 5.287141 19 C 5.777397 3.573135 2.345607 4.841416 5.065511 20 C 5.095868 4.064028 1.349321 3.786285 4.021702 21 C 2.868059 4.865445 3.264239 2.399382 3.203673 22 C 1.743720 5.002527 4.685906 2.898320 3.849612 23 C 1.714040 5.962013 7.068943 4.493983 5.398883 24 C 2.543267 6.132596 6.680214 4.928499 5.885574 25 C 3.989084 7.155571 7.741877 6.384755 7.345214 26 C 4.700830 8.029729 9.075969 7.346972 8.293388 27 C 6.077139 9.115028 10.126966 8.682073 9.635386 28 C 6.764216 9.413861 10.020873 9.154237 10.116623 29 C 6.302441 8.691958 8.839144 8.413418 9.367146 30 C 4.986025 7.546746 7.619162 7.027843 7.980488 31 C 8.197766 10.675591 11.285245 10.585200 11.547813 32 H 7.361129 6.708194 5.274217 4.631743 3.697869 33 H 7.418471 7.315568 2.690488 4.966963 4.657383 34 H 2.936981 2.588792 4.475375 2.435087 2.754799 35 H 6.192228 2.679607 4.498735 6.012923 6.305203 36 H 3.745113 5.611339 3.076774 3.328993 4.064991 37 H 2.444159 6.549155 8.099204 5.260828 6.108005 38 H 4.422176 8.037646 9.404298 7.198178 8.111831 39 H 6.774822 9.876001 11.140232 9.474665 10.415074 40 H 7.130261 9.174181 8.990478 9.035194 9.972197 41 H 4.923409 7.132637 6.698706 6.582810 7.508778 42 H 5.270571 6.515619 2.260377 3.356440 3.554400 43 H 4.715326 6.956711 3.797952 2.586330 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182148 6.613862 6.142419 0.000000 10 N 15.679920 14.229036 13.668370 7.617141 0.000000 11 C 1.355257 1.320838 2.088351 7.811367 15.412422 12 C 1.322247 2.198672 1.340954 7.190841 14.595412 13 C 3.609401 2.432180 1.454942 4.901379 12.349308 14 C 4.488283 2.864718 2.437907 3.775631 11.377410 15 C 4.915819 3.692300 3.264243 3.600446 10.978691 16 C 5.555814 4.181376 4.192863 4.008372 11.112508 17 C 6.123308 5.109957 5.112274 4.808154 11.351717 18 C 6.363400 5.765136 5.467650 5.079934 11.220295 19 C 5.578254 5.239260 4.671281 5.041886 11.450062 20 C 4.687266 4.162588 3.462743 4.531716 11.493340 21 C 5.775294 4.322303 3.753786 2.410083 9.955249 22 C 7.085186 5.388919 5.041846 1.300433 8.874876 23 C 9.194633 7.251482 7.177756 2.308168 7.766599 24 C 9.301631 7.561643 7.250218 1.377877 6.863511 25 C 10.628355 8.973993 8.577695 2.459859 5.388410 26 C 11.808502 10.036470 9.746264 3.743127 4.831444 27 C 13.042395 11.338055 10.981319 4.881185 3.508999 28 C 13.212696 11.681917 11.180690 5.072626 2.595988 29 C 12.179954 10.794224 10.188445 4.225063 3.509225 30 C 10.852215 9.419742 8.846954 2.838713 4.832686 31 C 14.573819 13.090443 12.553251 6.477036 1.158032 32 H 2.151788 2.100873 3.128989 8.564551 16.168049 33 H 2.153096 3.226284 2.128820 7.334015 14.511117 34 H 5.897500 4.200857 4.476132 4.095688 11.190718 35 H 7.401866 6.848986 6.548154 5.492665 10.938472 36 H 6.015833 4.868331 4.027367 2.570679 9.722526 37 H 10.054396 8.028757 8.069380 3.351702 7.732282 38 H 11.851426 9.951298 9.797096 4.099517 5.634626 39 H 13.955162 12.179257 11.887924 5.847132 3.488655 40 H 12.498357 11.269983 10.563612 4.858474 3.489130 41 H 10.072578 8.790447 8.116024 2.463577 5.650707 42 H 3.932008 3.305298 2.070184 4.945774 12.132661 43 H 4.146384 2.796539 2.086435 5.127417 12.455951 11 12 13 14 15 11 C 0.000000 12 C 2.093109 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622941 1.516485 0.000000 15 C 4.630115 4.123116 2.682682 1.560916 0.000000 16 C 5.026394 5.057871 3.890890 2.586396 1.481513 17 C 5.718711 5.738945 4.980610 3.820036 2.454179 18 C 6.263343 5.854249 5.294641 4.365503 2.817865 19 C 5.706709 4.907841 4.480989 3.867427 2.423211 20 C 4.783567 3.852577 3.153211 2.665956 1.471819 21 C 5.471940 4.789805 2.596756 1.469774 1.577295 22 C 6.610772 6.175811 3.881190 2.616045 2.671868 23 C 8.507167 8.406350 6.082105 4.783923 4.869879 24 C 8.797502 8.378419 6.036763 4.829448 4.723206 25 C 10.196535 9.648356 7.316231 6.184793 5.964112 26 C 11.282962 10.874085 8.501337 7.331761 7.179554 27 C 12.574825 12.065601 9.705691 8.583001 8.358214 28 C 12.881602 12.164926 9.877413 8.846295 8.505702 29 C 11.952919 11.092587 8.887597 7.932410 7.518660 30 C 10.587765 9.787915 7.557924 6.561061 6.185870 31 C 14.280582 13.503619 11.239739 10.244319 9.867737 32 H 1.080353 3.137430 4.463952 4.873965 5.392505 33 H 3.152732 1.080371 2.872462 4.071854 4.445291 34 H 5.138967 5.500036 4.171095 2.766599 2.224217 35 H 7.325793 6.901768 6.326230 5.358703 3.800652 36 H 5.939821 4.879378 2.758615 2.181507 2.210484 37 H 9.279988 9.329172 7.023193 5.722592 5.843362 38 H 11.212633 10.992159 8.604793 7.386592 7.348126 39 H 13.428729 13.007976 10.624477 9.478435 9.295470 40 H 12.381687 11.370564 9.270259 8.414682 7.923726 41 H 9.910416 8.972866 6.839930 5.934778 5.484707 42 H 4.145070 2.665485 1.087028 2.177604 2.912040 43 H 3.901834 3.166299 1.093320 2.117274 3.552941 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758859 2.369191 1.346076 0.000000 20 C 2.442433 2.733716 2.358430 1.332741 0.000000 21 C 2.635667 3.734941 4.063658 3.638045 2.650379 22 C 3.088513 4.138884 4.660725 4.591237 3.875163 23 C 4.716116 5.576556 6.321865 6.624567 6.135225 24 C 4.820669 5.567604 6.005700 6.185708 5.770119 25 C 6.076129 6.647918 6.898029 7.102347 6.836036 26 C 7.139361 7.692515 8.056515 8.377004 8.135961 27 C 8.347737 8.797896 9.028651 9.348768 9.199311 28 C 8.633207 8.990169 8.995320 9.219005 9.149598 29 C 7.788660 8.125608 7.984008 8.087079 8.024985 30 C 6.478627 6.915924 6.870292 6.947253 6.785926 31 C 9.999219 10.284318 10.206150 10.434002 10.433106 32 H 5.544848 6.156246 6.826789 6.427197 5.617206 33 H 5.554167 6.156256 6.029380 4.912752 3.902697 34 H 1.082994 2.110139 3.400627 3.841604 3.432884 35 H 3.304147 2.190325 1.088586 2.162421 3.331266 36 H 3.477780 4.390935 4.382286 3.706263 2.727282 37 H 5.538508 6.342321 7.177186 7.586006 7.140549 38 H 7.183409 7.805900 8.353732 8.743741 8.443937 39 H 9.205290 9.652897 9.955743 10.337456 10.192027 40 H 8.291170 8.544236 8.222641 8.238637 8.248319 41 H 5.939863 6.358318 6.163564 6.098218 5.930702 42 H 4.315981 5.255438 5.274541 4.259630 2.958267 43 H 4.670265 5.864397 6.283178 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539882 1.475229 0.000000 26 C 6.100941 4.723411 3.020287 2.507320 1.401423 27 C 7.285699 5.975251 4.404355 3.778547 2.422140 28 C 7.450703 6.306151 5.207740 4.267541 2.792422 29 C 6.488227 5.517859 4.955823 3.765198 2.422336 30 C 5.126321 4.131471 3.774856 2.485977 1.400778 31 C 8.831500 7.726762 6.621550 5.705485 4.230378 32 H 6.297340 7.325365 9.051905 9.463123 10.891663 33 H 5.004947 6.456880 8.791506 8.601582 9.775772 34 H 2.958407 3.054192 4.257338 4.664262 6.007803 35 H 4.882083 5.286696 6.702706 6.299644 7.006671 36 H 1.085501 2.132713 4.487612 3.914832 4.949151 37 H 4.931508 3.482866 1.080120 2.213084 2.945980 38 H 6.298371 4.843689 2.718518 2.735326 2.162844 39 H 8.231138 6.870151 5.065356 4.654251 3.406313 40 H 6.949285 6.155222 5.899463 4.635148 3.406691 41 H 4.468782 3.732984 4.043231 2.677205 2.147321 42 H 2.751391 4.143585 6.476991 6.201794 7.348591 43 H 3.087648 4.117425 6.093173 6.141847 7.421121 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790841 2.407697 1.386854 0.000000 31 C 3.721597 2.455543 1.437956 2.455464 3.722565 32 H 11.915050 13.234404 13.614923 12.740933 11.365936 33 H 11.059630 12.181648 12.161579 11.015628 9.766380 34 H 6.924993 8.204802 8.662577 7.960976 6.634149 35 H 8.108353 8.964381 8.854845 7.867312 6.881038 36 H 6.273195 7.337294 7.316504 6.226910 4.935207 37 H 2.908837 4.244471 5.283975 5.315392 4.317383 38 H 1.084478 2.132794 3.385553 3.875008 3.404176 39 H 2.148891 1.084067 2.156912 3.408909 3.874885 40 H 3.874801 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615848 9.730662 9.748908 8.657680 7.388323 43 H 8.524094 9.739938 9.983911 9.069929 7.752874 31 32 33 34 35 31 C 0.000000 32 H 15.027332 0.000000 33 H 13.451857 4.168927 0.000000 34 H 10.058682 5.528140 6.131074 0.000000 35 H 9.979369 7.856299 7.020243 4.186052 0.000000 36 H 8.635673 6.862992 4.858771 3.969426 5.130713 37 H 6.626235 9.746397 9.768488 4.951865 7.500231 38 H 4.586265 11.770352 11.275479 6.808124 8.465642 39 H 2.674212 14.048063 13.162935 8.981699 9.871523 40 H 2.674194 13.215030 11.195846 8.583584 8.044208 41 H 4.599856 10.737654 8.880226 6.245934 6.217920 42 H 11.057524 5.194270 2.568166 4.799990 6.248254 43 H 11.346389 4.809670 3.514605 4.755886 7.299959 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.626642 2.240910 0.000000 39 H 8.338491 4.694433 2.459309 0.000000 40 H 6.546005 6.338480 4.959184 4.301993 0.000000 41 H 4.126799 4.792799 4.296608 4.958211 2.482293 42 H 2.485795 7.482411 8.850367 10.701528 8.920470 43 H 3.242058 6.968830 8.560885 10.613463 9.504204 41 42 43 41 H 0.000000 42 H 6.565225 0.000000 43 H 7.117557 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277839 0.0637784 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4060898987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000047 -0.000047 0.000032 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 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2769 1344. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 0.000000020 0.000000058 -0.000000923 2 9 0.000000325 0.000001465 0.000000181 3 9 0.000000128 0.000001184 0.000001174 4 8 -0.000000202 0.000000459 -0.000000414 5 1 0.000000224 0.000000952 -0.000001210 6 7 0.000000007 0.000002503 0.000000349 7 7 0.000000418 0.000001583 -0.000000510 8 7 0.000000514 0.000001548 0.000000442 9 7 0.000000020 -0.000001067 -0.000000299 10 7 -0.000000647 -0.000003706 0.000000649 11 6 0.000000561 0.000003201 -0.000000397 12 6 0.000000378 0.000001520 -0.000000304 13 6 -0.000000190 0.000000674 -0.000000218 14 6 0.000000184 0.000002096 -0.000000056 15 6 -0.000001510 0.000001196 0.000000376 16 6 0.000000297 0.000001071 -0.000000498 17 6 0.000000601 0.000001062 -0.000000083 18 6 0.000000272 0.000001040 0.000000766 19 6 0.000000863 0.000001117 0.000001440 20 6 0.000000293 0.000001473 0.000000001 21 6 0.000000151 -0.000000164 0.000000692 22 6 0.000000021 -0.000000424 -0.000000235 23 6 -0.000000108 -0.000000695 -0.000001164 24 6 -0.000000336 -0.000001006 -0.000000391 25 6 -0.000000357 -0.000001246 -0.000000342 26 6 0.000000008 -0.000001762 -0.000000433 27 6 -0.000000628 -0.000002426 -0.000000542 28 6 -0.000000361 -0.000002800 0.000000269 29 6 -0.000000159 -0.000002492 0.000000689 30 6 -0.000000611 -0.000002210 0.000000147 31 6 -0.000000415 -0.000003133 0.000000600 32 1 0.000000476 0.000002811 -0.000000642 33 1 0.000000270 0.000001877 0.000000844 34 1 0.000000091 0.000000879 -0.000000615 35 1 0.000000176 0.000001114 0.000001220 36 1 0.000000348 0.000000232 0.000000508 37 1 -0.000000192 -0.000000950 -0.000001442 38 1 -0.000000386 -0.000002005 -0.000000896 39 1 -0.000000440 -0.000002813 -0.000000665 40 1 -0.000000336 -0.000002404 0.000001125 41 1 -0.000000064 -0.000001452 0.000000692 42 1 0.000000181 0.000000967 0.000000406 43 1 0.000000117 0.000000671 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000161 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 145 146 153 169 178 179 181 185 187 190 192 197 158 198 199 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 228 229 DE= -4.18D-11 DEPred=-7.45D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00017 0.00189 0.00259 0.00295 0.00638 Eigenvalues --- 0.00968 0.01147 0.01459 0.01650 0.01739 Eigenvalues --- 0.01774 0.01843 0.01896 0.01965 0.02055 Eigenvalues --- 0.02068 0.02085 0.02143 0.02161 0.02179 Eigenvalues --- 0.02204 0.02253 0.02262 0.02335 0.02396 Eigenvalues --- 0.02538 0.02689 0.02894 0.02998 0.03217 Eigenvalues --- 0.03365 0.03689 0.03804 0.05107 0.05467 Eigenvalues --- 0.05649 0.05966 0.06538 0.06691 0.07029 Eigenvalues --- 0.07394 0.07944 0.08940 0.09833 0.11946 Eigenvalues --- 0.12870 0.13379 0.13805 0.14274 0.15023 Eigenvalues --- 0.15114 0.15430 0.15746 0.15895 0.16003 Eigenvalues --- 0.16076 0.17521 0.17846 0.18710 0.20128 Eigenvalues --- 0.21735 0.21813 0.22230 0.22453 0.22588 Eigenvalues --- 0.23433 0.24267 0.24589 0.24711 0.25002 Eigenvalues --- 0.25570 0.25897 0.27475 0.27718 0.29029 Eigenvalues --- 0.29673 0.30434 0.30862 0.31555 0.32285 Eigenvalues --- 0.32650 0.33575 0.34050 0.34418 0.34880 Eigenvalues --- 0.35046 0.35170 0.35261 0.35422 0.35475 Eigenvalues --- 0.35483 0.35696 0.35862 0.35970 0.36107 Eigenvalues --- 0.36420 0.36669 0.37536 0.41323 0.42207 Eigenvalues --- 0.42540 0.42833 0.44889 0.45563 0.46373 Eigenvalues --- 0.46890 0.47232 0.48055 0.48940 0.49339 Eigenvalues --- 0.49821 0.50223 0.51844 0.52599 0.52998 Eigenvalues --- 0.54732 0.56183 0.56983 0.61656 0.62545 Eigenvalues --- 0.64313 0.67125 1.29176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.88208373D-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= 1.69285544D-04 Quartic linear search produced a step of -0.31395. Iteration 1 RMS(Cart)= 0.00005227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 -0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 0.00000 -0.00000 0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 -0.00000 -0.00000 2.79269 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58556 -0.00000 -0.00000 0.00000 -0.00000 2.58556 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 0.00000 0.00000 0.00000 0.00000 2.78778 R37 2.64831 0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64709 R39 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 0.00000 -0.00000 -0.00000 2.64608 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71734 0.00000 0.00000 -0.00000 0.00000 2.71734 R45 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04727 0.00000 -0.00000 -0.00000 -0.00000 2.04727 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 0.00000 -0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A21 1.97949 0.00000 -0.00000 -0.00000 -0.00000 1.97949 A22 2.00580 -0.00000 -0.00000 0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 -0.00000 0.00000 -0.00000 2.00202 A24 2.11735 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.131189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647610 5.300768 7.297138 2 9 0 -1.111902 7.919949 3.843018 3 9 0 3.888132 9.620408 3.883456 4 8 0 3.115756 5.624548 4.903919 5 1 0 3.257725 5.387608 3.965797 6 7 0 5.256003 7.457598 0.950102 7 7 0 4.349650 6.053506 2.457972 8 7 0 4.951273 7.088948 3.082020 9 7 0 2.054279 7.542767 8.479320 10 7 0 -0.391500 9.413789 15.446263 11 6 0 4.555634 6.320528 1.180912 12 6 0 5.483171 7.915267 2.169639 13 6 0 4.939668 7.174105 4.534421 14 6 0 3.540028 6.927153 5.063334 15 6 0 2.419441 8.005241 4.927432 16 6 0 1.063672 7.508693 4.595451 17 6 0 0.116987 8.359159 4.155145 18 6 0 0.345083 9.790553 4.256582 19 6 0 1.632606 10.179519 4.202624 20 6 0 2.658358 9.344298 4.365207 21 6 0 3.075622 7.577945 6.296634 22 6 0 2.296508 6.917832 7.364911 23 6 0 1.009702 5.522403 8.872536 24 6 0 1.323984 6.765008 9.351274 25 6 0 0.953310 7.318421 10.667570 26 6 0 0.295230 6.536354 11.626366 27 6 0 -0.053859 7.070386 12.856373 28 6 0 0.257468 8.404927 13.144047 29 6 0 0.917871 9.195911 12.197763 30 6 0 1.261295 8.651151 10.969487 31 6 0 -0.102043 8.963709 14.419286 32 1 0 4.187634 5.673179 0.398175 33 1 0 6.010779 8.819214 2.437428 34 1 0 0.834858 6.457850 4.722926 35 1 0 -0.486544 10.426326 4.555262 36 1 0 3.702663 8.372155 6.689522 37 1 0 0.446025 4.733525 9.348560 38 1 0 0.055465 5.499446 11.417973 39 1 0 -0.562654 6.461694 13.595171 40 1 0 1.156681 10.228288 12.427359 41 1 0 1.772225 9.254324 10.228660 42 1 0 5.325944 8.149175 4.820180 43 1 0 5.585161 6.392371 4.943788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138673 0.000000 3 F 5.944111 5.281433 0.000000 4 O 2.826266 4.926202 4.195809 0.000000 5 H 3.701059 5.051878 4.280279 0.977940 0.000000 6 N 7.612968 7.009490 3.892734 4.855244 4.168020 7 N 5.593313 5.935530 3.868823 2.772932 1.977184 8 N 5.646148 6.166990 2.860220 2.972021 2.558070 9 N 2.567001 5.626923 5.366709 4.194018 5.144402 10 N 9.353243 11.721170 12.331117 11.738834 12.701498 11 C 6.848703 6.462656 4.317234 4.051964 3.210996 12 C 6.916529 6.804058 2.896347 4.281160 3.816785 13 C 4.688245 6.136434 2.741147 2.421634 2.518696 14 C 3.349067 4.910730 2.960897 1.379203 1.911668 15 C 3.677689 3.695079 2.419857 2.480545 2.911952 16 C 3.537658 2.338464 3.597757 2.802891 3.115980 17 C 4.644209 1.341826 3.985737 4.126909 4.327841 18 C 5.576713 2.406865 3.566703 5.044925 5.287151 19 C 5.777409 3.573136 2.345607 4.841417 5.065522 20 C 5.095877 4.064027 1.349320 3.786286 4.021711 21 C 2.868059 4.865445 3.264239 2.399381 3.203675 22 C 1.743720 5.002522 4.685905 2.898315 3.849610 23 C 1.714039 5.962003 7.068941 4.493977 5.398877 24 C 2.543267 6.132562 6.680210 4.928495 5.885571 25 C 3.989084 7.155519 7.741869 6.384752 7.345211 26 C 4.700832 8.029624 9.075957 7.346976 8.293389 27 C 6.077141 9.114921 10.126952 8.682076 9.635386 28 C 6.764219 9.413795 10.020862 9.154236 10.116621 29 C 6.302443 8.691940 8.839137 8.413412 9.367141 30 C 4.986026 7.546740 7.619158 7.027835 7.980483 31 C 8.197769 10.675519 11.285232 10.585199 11.547812 32 H 7.361121 6.708204 5.274230 4.631740 3.697866 33 H 7.418456 7.315528 2.690454 4.966954 4.657374 34 H 2.937000 2.588793 4.475373 2.435086 2.754804 35 H 6.192240 2.679606 4.498735 6.012919 6.305212 36 H 3.745111 5.611339 3.076775 3.328992 4.064993 37 H 2.444157 6.549155 8.099203 5.260819 6.107996 38 H 4.422181 8.037508 9.404287 7.198190 8.111837 39 H 6.774824 9.875863 11.140215 9.474671 10.415076 40 H 7.130262 9.174192 8.990474 9.035184 9.972191 41 H 4.923409 7.132683 6.698708 6.582797 7.508771 42 H 5.270568 6.515616 2.260372 3.356440 3.554398 43 H 4.715311 6.956712 3.797951 2.586330 2.717162 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613868 6.142424 0.000000 10 N 15.679912 14.229044 13.668380 7.617142 0.000000 11 C 1.355256 1.320838 2.088351 7.811363 15.412418 12 C 1.322247 2.198672 1.340954 7.190836 14.595413 13 C 3.609401 2.432180 1.454941 4.901389 12.349326 14 C 4.488275 2.864726 2.437908 3.775631 11.377412 15 C 4.915807 3.692318 3.264248 3.600434 10.978670 16 C 5.555791 4.181391 4.192863 4.008353 11.112472 17 C 6.123283 5.109977 5.112275 4.808127 11.351658 18 C 6.363381 5.765160 5.467655 5.079902 11.220226 19 C 5.578240 5.239286 4.671288 5.041865 11.450012 20 C 4.687252 4.162610 3.462749 4.531704 11.493314 21 C 5.775288 4.322312 3.753788 2.410082 9.955248 22 C 7.085176 5.388923 5.041846 1.300433 8.874877 23 C 9.194619 7.251480 7.177752 2.308167 7.766603 24 C 9.301620 7.561646 7.250221 1.377877 6.863513 25 C 10.628346 8.973998 8.577701 2.459859 5.388412 26 C 11.808496 10.036479 9.746279 3.743131 4.831443 27 C 13.042387 11.338063 10.981333 4.881187 3.508998 28 C 13.212686 11.681923 11.180698 5.072626 2.595989 29 C 12.179942 10.794227 10.188444 4.225059 3.509228 30 C 10.852204 9.419744 8.846951 2.838709 4.832688 31 C 14.573810 13.090450 12.553260 6.477037 1.158032 32 H 2.151788 2.100872 3.128989 8.564547 16.168042 33 H 2.153096 3.226284 2.128819 7.334007 14.511116 34 H 5.897475 4.200865 4.476128 4.095672 11.190688 35 H 7.401849 6.849011 6.548159 5.492624 10.938380 36 H 6.015831 4.868341 4.027372 2.570686 9.722535 37 H 10.054380 8.028750 8.069374 3.351701 7.732290 38 H 11.851425 9.951313 9.797121 4.099525 5.634623 39 H 13.955156 12.179267 11.887943 5.847136 3.488653 40 H 12.498343 11.269983 10.563605 4.858469 3.489134 41 H 10.072565 8.790446 8.116013 2.463569 5.650710 42 H 3.932006 3.305299 2.070183 4.945789 12.132686 43 H 4.146393 2.796532 2.086435 5.127428 12.455980 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622933 1.516485 0.000000 15 C 4.630118 4.123102 2.682684 1.560916 0.000000 16 C 5.026391 5.057849 3.890889 2.586395 1.481512 17 C 5.718712 5.738921 4.980609 3.820034 2.454176 18 C 6.263351 5.854227 5.294640 4.365499 2.817861 19 C 5.706720 4.907822 4.480990 3.867424 2.423210 20 C 4.783573 3.852560 3.153212 2.665954 1.471819 21 C 5.471941 4.789798 2.596758 1.469773 1.577298 22 C 6.610768 6.175803 3.881191 2.616044 2.671866 23 C 8.507157 8.406340 6.082105 4.783921 4.869876 24 C 8.797496 8.378414 6.036771 4.829449 4.723195 25 C 10.196530 9.648353 7.316243 6.184794 5.964096 26 C 11.282958 10.874090 8.501366 7.331769 7.179527 27 C 12.574820 12.065605 9.705718 8.583007 8.358186 28 C 12.881598 12.164924 9.877428 8.846296 8.505682 29 C 11.952914 11.092577 8.887596 7.932405 7.518651 30 C 10.587760 9.787905 7.557921 6.561055 6.185865 31 C 14.280578 13.503618 11.239755 10.244320 9.867716 32 H 1.080353 3.137429 4.463952 4.873967 5.392513 33 H 3.152731 1.080371 2.872463 4.071841 4.445266 34 H 5.138958 5.500014 4.171093 2.766598 2.224217 35 H 7.325802 6.901748 6.326228 5.358697 3.800646 36 H 5.939825 4.879375 2.758618 2.181507 2.210486 37 H 9.279975 9.329160 7.023189 5.722588 5.843360 38 H 11.212632 10.992173 8.604837 7.386608 7.348096 39 H 13.428724 13.007985 10.624513 9.478444 9.295435 40 H 12.381681 11.370549 9.270248 8.414672 7.923724 41 H 9.910412 8.972848 6.839910 5.934766 5.484716 42 H 4.145069 2.665483 1.087028 2.177604 2.912041 43 H 3.901835 3.166309 1.093320 2.117274 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635670 3.734942 4.063655 3.638044 2.650381 22 C 3.088512 4.138881 4.660718 4.591234 3.875163 23 C 4.716112 5.576550 6.321856 6.624562 6.135223 24 C 4.820651 5.567577 6.005669 6.185688 5.770108 25 C 6.076102 6.647876 6.897982 7.102314 6.836019 26 C 7.139307 7.692434 8.056427 8.376944 8.135930 27 C 8.347683 8.797812 9.028559 9.348704 9.199277 28 C 8.633174 8.990117 8.995259 9.218961 9.149575 29 C 7.788652 8.125594 7.983986 8.087062 8.024976 30 C 6.478626 6.915921 6.870282 6.947246 6.785923 31 C 9.999185 10.284262 10.206084 10.433954 10.433080 32 H 5.544851 6.156256 6.826806 6.427216 5.617218 33 H 5.554133 6.156216 6.029339 4.912713 3.902662 34 H 1.082994 2.110140 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477783 4.390936 4.382282 3.706261 2.727283 37 H 5.538509 6.342322 7.177184 7.586006 7.140549 38 H 7.183339 7.805794 8.353623 8.743668 8.443900 39 H 9.205222 9.652791 9.955629 10.337376 10.191985 40 H 8.291177 8.544245 8.222645 8.238638 8.248319 41 H 5.939892 6.358358 6.163602 6.098245 5.930717 42 H 4.315980 5.255436 5.274537 4.259627 2.958265 43 H 4.670264 5.864396 6.283176 5.523994 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539883 1.475230 0.000000 26 C 6.100946 4.723415 3.020288 2.507322 1.401423 27 C 7.285702 5.975254 4.404358 3.778549 2.422141 28 C 7.450702 6.306152 5.207745 4.267543 2.792423 29 C 6.488222 5.517857 4.955827 3.765198 2.422336 30 C 5.126315 4.131468 3.774859 2.485976 1.400777 31 C 8.831499 7.726763 6.621555 5.705487 4.230379 32 H 6.297343 7.325362 9.051895 9.463116 10.891656 33 H 5.004934 6.456868 8.791494 8.601574 9.775767 34 H 2.958410 3.054192 4.257335 4.664247 6.007780 35 H 4.882077 5.286684 6.702691 6.299602 7.006608 36 H 1.085501 2.132716 4.487614 3.914838 4.949158 37 H 4.931506 3.482865 1.080119 2.213084 2.945983 38 H 6.298383 4.843698 2.718519 2.735331 2.162846 39 H 8.231143 6.870154 5.065358 4.654253 3.406314 40 H 6.949276 6.155218 5.899468 4.635148 3.406691 41 H 4.468771 3.732978 4.043234 2.677204 2.147321 42 H 2.751395 4.143591 6.476996 6.201808 7.348610 43 H 3.087647 4.117424 6.093172 6.141858 7.421139 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416017 2.790840 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437956 2.455465 3.722566 32 H 11.915039 13.234393 13.614915 12.740929 11.365932 33 H 11.059636 12.181653 12.161576 11.015614 9.766364 34 H 6.924944 8.204754 8.662550 7.960971 6.634150 35 H 8.108240 8.964262 8.854763 7.867281 6.881022 36 H 6.273213 7.337310 7.316511 6.226905 4.935201 37 H 2.908837 4.244474 5.283983 5.315401 4.317391 38 H 1.084478 2.132792 3.385552 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874799 3.409078 2.155660 1.084226 2.150279 41 H 3.394475 3.874151 3.393442 2.147254 1.083371 42 H 8.615884 9.730698 9.748930 8.657684 7.388324 43 H 8.524140 9.739983 9.983934 9.069927 7.752867 31 32 33 34 35 31 C 0.000000 32 H 15.027324 0.000000 33 H 13.451855 4.168926 0.000000 34 H 10.058654 5.528136 6.131043 0.000000 35 H 9.979281 7.856318 7.020202 4.186050 0.000000 36 H 8.635680 6.862997 4.858762 3.969430 5.130706 37 H 6.626243 9.746383 9.768474 4.951866 7.500224 38 H 4.586263 11.770343 11.275497 6.808058 8.465502 39 H 2.674211 14.048050 13.162947 8.981637 9.871375 40 H 2.674196 13.215028 11.195824 8.583593 8.044209 41 H 4.599857 10.737655 8.880200 6.245961 6.217963 42 H 11.057548 5.194269 2.568162 4.799989 6.248249 43 H 11.346415 4.809669 3.514620 4.755885 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.626671 2.240903 0.000000 39 H 8.338512 4.694434 2.459306 0.000000 40 H 6.545993 6.338490 4.959182 4.301992 0.000000 41 H 4.126779 4.792808 4.296609 4.958210 2.482293 42 H 2.485801 7.482413 8.850418 10.701573 8.920462 43 H 3.242057 6.968823 8.560954 10.613523 9.504185 41 42 43 41 H 0.000000 42 H 6.565206 0.000000 43 H 7.117522 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277851 0.0637786 0.0619054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4071269321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000082 -0.000053 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2261 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000159 -0.000001100 2 9 0.000000186 0.000001454 -0.000000087 3 9 0.000000345 0.000001360 0.000001012 4 8 0.000000119 0.000001020 -0.000000768 5 1 0.000000172 0.000001249 -0.000000894 6 7 0.000000532 0.000002541 0.000000259 7 7 0.000000186 0.000001826 -0.000000551 8 7 0.000000372 0.000001515 -0.000000015 9 7 -0.000000067 -0.000000650 0.000000116 10 7 -0.000000482 -0.000003722 0.000000552 11 6 0.000000348 0.000002388 -0.000000347 12 6 0.000000240 0.000002139 0.000000248 13 6 -0.000000035 0.000001060 0.000000073 14 6 0.000000011 0.000000624 -0.000000187 15 6 0.000000415 0.000000925 0.000000284 16 6 0.000000206 0.000000945 -0.000000107 17 6 0.000000088 0.000001230 0.000000170 18 6 0.000000260 0.000001480 0.000000742 19 6 0.000000180 0.000001001 0.000001225 20 6 0.000000148 0.000001042 0.000000757 21 6 0.000000097 0.000000320 -0.000000110 22 6 0.000000019 -0.000000250 -0.000000318 23 6 -0.000000219 -0.000000796 -0.000000956 24 6 -0.000000183 -0.000001067 -0.000000416 25 6 -0.000000278 -0.000001675 -0.000000197 26 6 -0.000000327 -0.000002021 -0.000000641 27 6 -0.000000392 -0.000002417 -0.000000348 28 6 -0.000000384 -0.000002676 0.000000250 29 6 -0.000000387 -0.000002344 0.000000672 30 6 -0.000000245 -0.000001743 0.000000419 31 6 -0.000000505 -0.000003203 0.000000452 32 1 0.000000353 0.000002797 -0.000000727 33 1 0.000000362 0.000001830 0.000000810 34 1 0.000000104 0.000000984 -0.000000550 35 1 0.000000230 0.000001102 0.000001065 36 1 -0.000000056 0.000000036 0.000000460 37 1 -0.000000280 -0.000001050 -0.000001370 38 1 -0.000000345 -0.000001929 -0.000001091 39 1 -0.000000465 -0.000002863 -0.000000662 40 1 -0.000000316 -0.000002393 0.000001088 41 1 -0.000000179 -0.000001425 0.000000656 42 1 0.000000230 0.000000800 0.000000491 43 1 0.000000065 0.000000713 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001078 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 0.000000049 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 230 DE= -1.82D-11 DEPred=-2.13D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00027 0.00177 0.00246 0.00271 0.00649 Eigenvalues --- 0.00950 0.01155 0.01458 0.01641 0.01737 Eigenvalues --- 0.01773 0.01842 0.01889 0.01982 0.02040 Eigenvalues --- 0.02067 0.02093 0.02143 0.02165 0.02173 Eigenvalues --- 0.02202 0.02249 0.02276 0.02338 0.02389 Eigenvalues --- 0.02561 0.02730 0.02829 0.02969 0.03169 Eigenvalues --- 0.03356 0.03648 0.03925 0.05087 0.05407 Eigenvalues --- 0.05673 0.05932 0.06443 0.06701 0.07123 Eigenvalues --- 0.07366 0.07910 0.09005 0.09744 0.11992 Eigenvalues --- 0.12891 0.13319 0.13822 0.14421 0.15020 Eigenvalues --- 0.15141 0.15385 0.15736 0.15925 0.16004 Eigenvalues --- 0.16079 0.17532 0.18003 0.18872 0.20145 Eigenvalues --- 0.21774 0.22030 0.22247 0.22531 0.22644 Eigenvalues --- 0.23431 0.24288 0.24581 0.24751 0.25045 Eigenvalues --- 0.25571 0.25922 0.27476 0.27732 0.29081 Eigenvalues --- 0.29973 0.30346 0.31182 0.31753 0.32313 Eigenvalues --- 0.32920 0.33693 0.34056 0.34400 0.34934 Eigenvalues --- 0.35066 0.35192 0.35273 0.35420 0.35481 Eigenvalues --- 0.35490 0.35670 0.35877 0.36060 0.36145 Eigenvalues --- 0.36402 0.36647 0.37842 0.41437 0.42481 Eigenvalues --- 0.42541 0.42828 0.44781 0.45580 0.46429 Eigenvalues --- 0.47029 0.47645 0.48277 0.49118 0.49281 Eigenvalues --- 0.49912 0.50475 0.51954 0.52673 0.53298 Eigenvalues --- 0.54943 0.56536 0.56956 0.61772 0.62869 Eigenvalues --- 0.64185 0.67476 1.29337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.18526883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73599358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019893 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 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0.00000 0.00000 2.09745 A7 2.27353 -0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94956 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 0.00000 0.00000 0.00000 0.00000 1.96314 A19 1.87327 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001146 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-7.855338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647417 5.300830 7.297075 2 9 0 -1.111870 7.920096 3.842890 3 9 0 3.888220 9.620388 3.883493 4 8 0 3.115671 5.624548 4.903908 5 1 0 3.257650 5.387609 3.965788 6 7 0 5.256082 7.457547 0.950149 7 7 0 4.349625 6.053487 2.457986 8 7 0 4.951284 7.088893 3.082056 9 7 0 2.054259 7.542763 8.479326 10 7 0 -0.391429 9.413732 15.446317 11 6 0 4.555652 6.320509 1.180932 12 6 0 5.483243 7.915194 2.169695 13 6 0 4.939649 7.174039 4.534457 14 6 0 3.539988 6.927136 5.063338 15 6 0 2.419442 8.005264 4.927415 16 6 0 1.063667 7.508764 4.595390 17 6 0 0.117024 8.359264 4.155057 18 6 0 0.345165 9.790650 4.256506 19 6 0 1.632702 10.179572 4.202593 20 6 0 2.658422 9.344315 4.365202 21 6 0 3.075577 7.577940 6.296630 22 6 0 2.296428 6.917847 7.364892 23 6 0 1.009544 5.522458 8.872490 24 6 0 1.323926 6.765022 9.351265 25 6 0 0.953300 7.318416 10.667582 26 6 0 0.295554 6.536234 11.626513 27 6 0 -0.053515 7.070254 12.856532 28 6 0 0.257505 8.404893 13.144082 29 6 0 0.917587 9.195988 12.197665 30 6 0 1.260992 8.651241 10.969379 31 6 0 -0.101987 8.963662 14.419331 32 1 0 4.187641 5.673184 0.398181 33 1 0 6.010888 8.819113 2.437505 34 1 0 0.834812 6.457928 4.722852 35 1 0 -0.486452 10.426450 4.555160 36 1 0 3.702638 8.372127 6.689535 37 1 0 0.445790 4.733619 9.348487 38 1 0 0.056061 5.499243 11.418223 39 1 0 -0.562047 6.461473 13.595437 40 1 0 1.156163 10.228440 12.427168 41 1 0 1.771675 9.254498 10.228449 42 1 0 5.325957 8.149092 4.820233 43 1 0 5.585102 6.392277 4.943833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138639 0.000000 3 F 5.944100 5.281434 0.000000 4 O 2.826272 4.926196 4.195810 0.000000 5 H 3.701061 5.051861 4.280281 0.977940 0.000000 6 N 7.612974 7.009474 3.892741 4.855251 4.168028 7 N 5.593318 5.935497 3.868818 2.772935 1.977188 8 N 5.646157 6.166977 2.860222 2.972024 2.558074 9 N 2.567002 5.627014 5.366714 4.194014 5.144400 10 N 9.353234 11.721326 12.331140 11.738827 12.701495 11 C 6.848707 6.462624 4.317233 4.051970 3.211002 12 C 6.916538 6.804052 2.896357 4.281166 3.816792 13 C 4.688258 6.136428 2.741146 2.421634 2.518697 14 C 3.349072 4.910728 2.960896 1.379202 1.911668 15 C 3.677673 3.695079 2.419857 2.480544 2.911947 16 C 3.537631 2.338464 3.597757 2.802887 3.115968 17 C 4.644179 1.341826 3.985737 4.126904 4.327827 18 C 5.576684 2.406865 3.566703 5.044923 5.287141 19 C 5.777384 3.573135 2.345607 4.841414 5.065515 20 C 5.095859 4.064026 1.349320 3.786284 4.021707 21 C 2.868059 4.865452 3.264232 2.399380 3.203673 22 C 1.743720 5.002549 4.685901 2.898314 3.849608 23 C 1.714040 5.962042 7.068940 4.493978 5.398878 24 C 2.543265 6.132657 6.680213 4.928490 5.885568 25 C 3.989081 7.155652 7.741880 6.384746 7.345208 26 C 4.700828 8.029988 9.075991 7.346948 8.293374 27 C 6.077136 9.115266 10.126988 8.682052 9.635374 28 C 6.764211 9.413946 10.020880 9.154228 10.116617 29 C 6.302435 8.691885 8.839131 8.413421 9.367147 30 C 4.986019 7.546647 7.619144 7.027847 7.980489 31 C 8.197761 10.675673 11.285253 10.585192 11.547809 32 H 7.361123 6.708163 5.274227 4.631745 3.697872 33 H 7.418465 7.315533 2.690472 4.966959 4.657381 34 H 2.936976 2.588791 4.475374 2.435082 2.754791 35 H 6.192211 2.679605 4.498736 6.012917 6.305202 36 H 3.745118 5.611346 3.076763 3.328991 4.064992 37 H 2.444162 6.549163 8.099198 5.260827 6.108004 38 H 4.422176 8.038051 9.404331 7.198139 8.111807 39 H 6.774820 9.876338 11.140265 9.474637 10.415057 40 H 7.130254 9.173998 8.990453 9.035205 9.972203 41 H 4.923402 7.132378 6.698665 6.582826 7.508786 42 H 5.270579 6.515616 2.260372 3.356440 3.554399 43 H 4.715334 6.956705 3.797950 2.586328 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182141 6.613863 6.142415 0.000000 10 N 15.679922 14.229041 13.668372 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412425 12 C 1.322247 2.198672 1.340954 7.190833 14.595413 13 C 3.609401 2.432180 1.454941 4.901369 12.349304 14 C 4.488278 2.864723 2.437908 3.775627 11.377410 15 C 4.915808 3.692306 3.264247 3.600463 10.978710 16 C 5.555786 4.181370 4.192855 4.008414 11.112552 17 C 6.123271 5.109949 5.112264 4.808207 11.351783 18 C 6.363370 5.765134 5.467646 5.079981 11.220361 19 C 5.578234 5.239266 4.671283 5.041916 11.450107 20 C 4.687251 4.162595 3.462746 4.531734 11.493368 21 C 5.775289 4.322308 3.753788 2.410081 9.955252 22 C 7.085179 5.388921 5.041845 1.300434 8.874877 23 C 9.194626 7.251483 7.177754 2.308168 7.766591 24 C 9.301623 7.561642 7.250213 1.377877 6.863510 25 C 10.628349 8.973993 8.577690 2.459860 5.388409 26 C 11.808489 10.036455 9.746230 3.743118 4.831443 27 C 13.042384 11.338043 10.981290 4.881179 3.508997 28 C 13.212693 11.681918 11.180688 5.072627 2.595989 29 C 12.179957 10.794237 10.188468 4.225071 3.509227 30 C 10.852217 9.419755 8.846979 2.838725 4.832687 31 C 14.573818 13.090446 12.553251 6.477038 1.158032 32 H 2.151787 2.100872 3.128989 8.564551 16.168054 33 H 2.153096 3.226284 2.128819 7.334002 14.511114 34 H 5.897471 4.200846 4.476122 4.095730 11.190761 35 H 7.401836 6.848984 6.548151 5.492717 10.938553 36 H 6.015829 4.868336 4.027370 2.570671 9.722529 37 H 10.054392 8.028761 8.069384 3.351702 7.732265 38 H 11.851403 9.951268 9.797034 4.099498 5.634626 39 H 13.955147 12.179237 11.887879 5.847123 3.488652 40 H 12.498366 11.270006 10.563655 4.858487 3.489134 41 H 10.072586 8.790472 8.116076 2.463600 5.650710 42 H 3.932006 3.305298 2.070184 4.945766 12.132662 43 H 4.146392 2.796537 2.086435 5.127395 12.455934 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622936 1.516485 0.000000 15 C 4.630111 4.123107 2.682684 1.560916 0.000000 16 C 5.026374 5.057849 3.890886 2.586394 1.481512 17 C 5.718685 5.738917 4.980604 3.820033 2.454176 18 C 6.263325 5.854226 5.294638 4.365499 2.817862 19 C 5.706701 4.907825 4.480989 3.867423 2.423209 20 C 4.783562 3.852564 3.153212 2.665953 1.471819 21 C 5.471939 4.789800 2.596758 1.469773 1.577298 22 C 6.610769 6.175804 3.881187 2.616043 2.671872 23 C 8.507164 8.406345 6.082103 4.783922 4.869883 24 C 8.797499 8.378410 6.036753 4.829444 4.723219 25 C 10.196533 9.648348 7.316218 6.184789 5.964130 26 C 11.282958 10.874054 8.501274 7.331741 7.179614 27 C 12.574823 12.065575 9.705637 8.582985 8.358269 28 C 12.881602 12.164921 9.877404 8.846292 8.505721 29 C 11.952920 11.092603 8.887633 7.932421 7.518639 30 C 10.587765 9.787931 7.557966 6.561073 6.185840 31 C 14.280584 13.503617 11.239732 10.244317 9.867756 32 H 1.080353 3.137429 4.463952 4.873965 5.392503 33 H 3.152730 1.080371 2.872461 4.071845 4.445278 34 H 5.138943 5.500013 4.171090 2.766598 2.224218 35 H 7.325774 6.901746 6.326229 5.358699 3.800649 36 H 5.939821 4.879374 2.758617 2.181506 2.210486 37 H 9.279987 9.329170 7.023198 5.722595 5.843359 38 H 11.212623 10.992106 8.604685 7.386555 7.348217 39 H 13.428725 13.007937 10.624395 9.478410 9.295546 40 H 12.381691 11.370597 9.270330 8.414703 7.923678 41 H 9.910418 8.972903 6.840023 5.934806 5.484628 42 H 4.145068 2.665483 1.087028 2.177604 2.912045 43 H 3.901838 3.166305 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.452999 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332740 0.000000 21 C 2.635675 3.734948 4.063661 3.638045 2.650380 22 C 3.088531 4.138905 4.660739 4.591244 3.875168 23 C 4.716134 5.576580 6.321881 6.624574 6.135229 24 C 4.820708 5.567656 6.005744 6.185735 5.770134 25 C 6.076177 6.647985 6.898091 7.102386 6.836059 26 C 7.139503 7.692722 8.056717 8.377140 8.136037 27 C 8.347865 8.798085 9.028840 9.348896 9.199382 28 C 8.633254 8.990239 8.995388 9.219050 9.149625 29 C 7.788623 8.125550 7.983940 8.087027 8.024960 30 C 6.478574 6.915844 6.870200 6.947183 6.785890 31 C 9.999265 10.284386 10.206217 10.434047 10.433133 32 H 5.544829 6.156222 6.826773 6.427192 5.617203 33 H 5.554141 6.156223 6.029351 4.912728 3.902677 34 H 1.082994 2.110140 3.400628 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331265 36 H 3.477788 4.390942 4.382290 3.706261 2.727281 37 H 5.538514 6.342327 7.177184 7.586000 7.140546 38 H 7.183626 7.806217 8.354038 8.743946 8.444049 39 H 9.205466 9.653162 9.956008 10.337636 10.192126 40 H 8.291075 8.544089 8.222475 8.238514 8.248257 41 H 5.939715 6.358098 6.163318 6.098034 5.930603 42 H 4.315981 5.255437 5.274542 4.259631 2.958269 43 H 4.670260 5.864391 6.283176 5.523993 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477829 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613850 2.216933 1.368221 0.000000 25 C 4.865864 3.587786 2.539879 1.475229 0.000000 26 C 6.100929 4.723403 3.020293 2.507319 1.401423 27 C 7.285690 5.975246 4.404357 3.778546 2.422140 28 C 7.450703 6.306152 5.207734 4.267540 2.792421 29 C 6.488237 5.517865 4.955812 3.765196 2.422335 30 C 5.126331 4.131477 3.774845 2.485975 1.400777 31 C 8.831502 7.726763 6.621544 5.705484 4.230377 32 H 6.297339 7.325362 9.051902 9.463122 10.891664 33 H 5.004939 6.456870 8.791497 8.601569 9.775759 34 H 2.958417 3.054214 4.257362 4.664305 6.007852 35 H 4.882087 5.286711 6.702722 6.299694 7.006744 36 H 1.085501 2.132713 4.487612 3.914826 4.949144 37 H 4.931509 3.482868 1.080120 2.213081 2.945973 38 H 6.298347 4.843674 2.718533 2.735323 2.162843 39 H 8.231124 6.870142 5.065361 4.654250 3.406313 40 H 6.949302 6.155231 5.899449 4.635147 3.406689 41 H 4.468804 3.732997 4.043216 2.677204 2.147321 42 H 2.751395 4.143585 6.476991 6.201786 7.348581 43 H 3.087648 4.117417 6.093166 6.141825 7.421094 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416019 2.790842 2.407698 1.386855 0.000000 31 C 3.721596 2.455542 1.437956 2.455465 3.722566 32 H 11.915059 13.234414 13.614925 12.740928 11.365928 33 H 11.059586 12.181610 12.161570 11.015647 9.766400 34 H 6.925133 8.204926 8.662625 7.960946 6.634104 35 H 8.108597 8.964612 8.854928 7.867227 6.880925 36 H 6.273155 7.337262 7.316501 6.226938 4.935241 37 H 2.908848 4.244472 5.283961 5.315369 4.317361 38 H 1.084479 2.132795 3.385554 3.875008 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874886 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394477 3.874153 3.393443 2.147255 1.083371 42 H 8.615783 9.730607 9.748903 8.657726 7.388375 43 H 8.523981 9.739839 9.983887 9.069982 7.752938 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451852 4.168926 0.000000 34 H 10.058728 5.528116 6.131050 0.000000 35 H 9.979451 7.856281 7.020215 4.186051 0.000000 36 H 8.635673 6.862992 4.858763 3.969436 5.130718 37 H 6.626219 9.746395 9.768484 4.951877 7.500226 38 H 4.586266 11.770367 11.275407 6.808342 8.466010 39 H 2.674211 14.048079 13.162880 8.981870 9.871848 40 H 2.674195 13.215020 11.195889 8.583502 8.043998 41 H 4.599858 10.737638 8.880276 6.245807 6.217621 42 H 11.057522 5.194269 2.568162 4.799989 6.248257 43 H 11.346369 4.809672 3.514613 4.755880 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626574 2.240954 0.000000 39 H 8.338443 4.694444 2.459311 0.000000 40 H 6.546057 6.338451 4.959184 4.301993 0.000000 41 H 4.126877 4.792771 4.296608 4.958211 2.482294 42 H 2.485799 7.482418 8.850253 10.701442 8.920557 43 H 3.242060 6.968835 8.560697 10.613317 9.504312 41 42 43 41 H 0.000000 42 H 6.565337 0.000000 43 H 7.117704 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277834 0.0637784 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4055958647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000303 0.000215 -0.000145 Rot= 1.000000 -0.000004 0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1942 16. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2483 1721. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000000298 -0.000001222 2 9 0.000000144 0.000001448 -0.000000198 3 9 0.000000202 0.000001275 0.000000999 4 8 0.000000197 0.000000858 -0.000000820 5 1 0.000000111 0.000001256 -0.000000862 6 7 0.000000415 0.000002715 0.000000543 7 7 0.000000216 0.000001539 -0.000000661 8 7 0.000000180 0.000001926 -0.000000214 9 7 -0.000000675 -0.000000711 -0.000000007 10 7 -0.000000504 -0.000003677 0.000000617 11 6 0.000000342 0.000002141 -0.000000265 12 6 0.000000477 0.000002216 0.000000368 13 6 0.000000189 0.000000964 0.000000133 14 6 0.000000104 0.000000685 -0.000000644 15 6 0.000000351 0.000000818 0.000000182 16 6 0.000000060 0.000001126 0.000000031 17 6 0.000000194 0.000000969 0.000000430 18 6 0.000000223 0.000001295 0.000000636 19 6 0.000000194 0.000001480 0.000000800 20 6 0.000000331 0.000000940 0.000001295 21 6 0.000000136 0.000000238 -0.000000127 22 6 0.000000047 -0.000000272 -0.000000065 23 6 -0.000000173 -0.000000497 -0.000001181 24 6 0.000000090 -0.000000987 -0.000000109 25 6 -0.000000254 -0.000001695 -0.000000325 26 6 -0.000000127 -0.000001904 -0.000000786 27 6 -0.000000471 -0.000002772 -0.000000420 28 6 -0.000000325 -0.000002622 0.000000089 29 6 -0.000000234 -0.000002218 0.000000499 30 6 -0.000000433 -0.000001872 0.000000384 31 6 -0.000000533 -0.000003119 0.000000722 32 1 0.000000283 0.000002815 -0.000000740 33 1 0.000000321 0.000001783 0.000000727 34 1 0.000000114 0.000001099 -0.000000602 35 1 0.000000233 0.000001146 0.000001246 36 1 -0.000000001 0.000000091 0.000000398 37 1 -0.000000285 -0.000000948 -0.000001306 38 1 -0.000000412 -0.000001968 -0.000001039 39 1 -0.000000565 -0.000002834 -0.000000638 40 1 -0.000000256 -0.000002396 0.000001170 41 1 -0.000000179 -0.000001500 0.000000813 42 1 0.000000191 0.000000813 0.000000454 43 1 0.000000135 0.000000653 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 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 0.000000297 RMS 0.000000097 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 231 DE= 1.38D-10 DEPred=-7.86D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00013 0.00189 0.00262 0.00311 0.00613 Eigenvalues --- 0.00988 0.01029 0.01469 0.01627 0.01724 Eigenvalues --- 0.01773 0.01844 0.01859 0.01947 0.02044 Eigenvalues --- 0.02069 0.02128 0.02142 0.02166 0.02173 Eigenvalues --- 0.02206 0.02221 0.02258 0.02349 0.02388 Eigenvalues --- 0.02515 0.02723 0.02836 0.02913 0.03284 Eigenvalues --- 0.03389 0.03687 0.03829 0.05096 0.05420 Eigenvalues --- 0.05659 0.05946 0.06516 0.06683 0.07051 Eigenvalues --- 0.07411 0.07953 0.08967 0.09753 0.12148 Eigenvalues --- 0.12655 0.13379 0.13710 0.14293 0.15075 Eigenvalues --- 0.15102 0.15412 0.15725 0.15872 0.16004 Eigenvalues --- 0.16076 0.17624 0.17652 0.18842 0.20097 Eigenvalues --- 0.21737 0.22039 0.22208 0.22546 0.22658 Eigenvalues --- 0.23480 0.24291 0.24681 0.24782 0.25029 Eigenvalues --- 0.25521 0.25888 0.27403 0.27787 0.29141 Eigenvalues --- 0.29672 0.30447 0.31064 0.31646 0.32313 Eigenvalues --- 0.32667 0.33605 0.34073 0.34538 0.34757 Eigenvalues --- 0.35049 0.35187 0.35249 0.35421 0.35461 Eigenvalues --- 0.35488 0.35644 0.35868 0.35971 0.36163 Eigenvalues --- 0.36376 0.36968 0.37904 0.41901 0.42248 Eigenvalues --- 0.42464 0.42726 0.44444 0.45602 0.46303 Eigenvalues --- 0.46981 0.47480 0.47980 0.49220 0.49327 Eigenvalues --- 0.49636 0.50397 0.51878 0.52630 0.52942 Eigenvalues --- 0.55112 0.56361 0.56543 0.61638 0.62783 Eigenvalues --- 0.64380 0.67279 1.29357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-9.59480422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66650 0.33350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00000 -0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 0.00000 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0.01172 D91 0.00481 0.00000 -0.00001 -0.00000 -0.00001 0.00481 D92 -3.13117 -0.00000 -0.00002 -0.00000 -0.00002 -3.13118 D93 3.13656 0.00000 0.00001 0.00000 0.00001 3.13656 D94 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D95 -0.00374 0.00000 0.00001 0.00000 0.00001 -0.00374 D96 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D97 -0.00245 -0.00000 0.00000 -0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13361 -0.00000 0.00001 -0.00000 0.00001 3.13362 D100 -0.00529 -0.00000 0.00001 -0.00000 0.00001 -0.00529 D101 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D103 3.13789 0.00000 0.00001 0.00000 0.00001 3.13790 D104 -0.00214 0.00000 0.00000 0.00000 0.00001 -0.00213 D105 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.199088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647484 5.300809 7.297095 2 9 0 -1.111883 7.920049 3.842944 3 9 0 3.888191 9.620396 3.883482 4 8 0 3.115701 5.624548 4.903909 5 1 0 3.257680 5.387607 3.965790 6 7 0 5.256051 7.457564 0.950131 7 7 0 4.349643 6.053486 2.457981 8 7 0 4.951280 7.088911 3.082042 9 7 0 2.054266 7.542765 8.479322 10 7 0 -0.391452 9.413749 15.446299 11 6 0 4.555652 6.320508 1.180925 12 6 0 5.483212 7.915222 2.169673 13 6 0 4.939657 7.174060 4.534443 14 6 0 3.540003 6.927141 5.063334 15 6 0 2.419443 8.005256 4.927422 16 6 0 1.063669 7.508741 4.595416 17 6 0 0.117010 8.359230 4.155096 18 6 0 0.345137 9.790619 4.256540 19 6 0 1.632670 10.179556 4.202608 20 6 0 2.658401 9.344310 4.365207 21 6 0 3.075596 7.577941 6.296631 22 6 0 2.296459 6.917842 7.364898 23 6 0 1.009596 5.522441 8.872503 24 6 0 1.323944 6.765019 9.351266 25 6 0 0.953301 7.318419 10.667575 26 6 0 0.295444 6.536275 11.626461 27 6 0 -0.053633 7.070298 12.856476 28 6 0 0.257491 8.404905 13.144068 29 6 0 0.917680 9.195963 12.197696 30 6 0 1.261091 8.651212 10.969413 31 6 0 -0.102006 8.963677 14.419315 32 1 0 4.187648 5.673172 0.398179 33 1 0 6.010837 8.819155 2.437473 34 1 0 0.834828 6.457903 4.722882 35 1 0 -0.486481 10.426410 4.555209 36 1 0 3.702651 8.372135 6.689529 37 1 0 0.445866 4.733591 9.348509 38 1 0 0.055860 5.499311 11.418136 39 1 0 -0.562253 6.461547 13.595345 40 1 0 1.156334 10.228390 12.427231 41 1 0 1.771856 9.254442 10.228518 42 1 0 5.325956 8.149118 4.820213 43 1 0 5.585122 6.392306 4.943814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138646 0.000000 3 F 5.944102 5.281435 0.000000 4 O 2.826271 4.926199 4.195809 0.000000 5 H 3.701062 5.051875 4.280283 0.977940 0.000000 6 N 7.612970 7.009483 3.892742 4.855246 4.168023 7 N 5.593319 5.935524 3.868830 2.772935 1.977187 8 N 5.646154 6.166986 2.860225 2.972022 2.558071 9 N 2.567002 5.626974 5.366709 4.194017 5.144403 10 N 9.353238 11.721263 12.331130 11.738831 12.701499 11 C 6.848706 6.462649 4.317242 4.051967 3.210999 12 C 6.916532 6.804053 2.896352 4.281162 3.816787 13 C 4.688253 6.136432 2.741148 2.421634 2.518695 14 C 3.349070 4.910729 2.960896 1.379202 1.911668 15 C 3.677677 3.695080 2.419857 2.480545 2.911952 16 C 3.537637 2.338464 3.597758 2.802889 3.115979 17 C 4.644185 1.341826 3.985739 4.126907 4.327839 18 C 5.576691 2.406866 3.566703 5.044924 5.287151 19 C 5.777390 3.573136 2.345607 4.841415 5.065522 20 C 5.095863 4.064027 1.349320 3.786285 4.021712 21 C 2.868059 4.865449 3.264233 2.399380 3.203675 22 C 1.743720 5.002537 4.685901 2.898315 3.849610 23 C 1.714040 5.962018 7.068937 4.493978 5.398879 24 C 2.543266 6.132614 6.680209 4.928493 5.885571 25 C 3.989082 7.155594 7.741873 6.384749 7.345211 26 C 4.700829 8.029852 9.075976 7.346958 8.293380 27 C 6.077138 9.115137 10.126973 8.682061 9.635379 28 C 6.764214 9.413882 10.020871 9.154232 10.116621 29 C 6.302438 8.691890 8.839131 8.413420 9.367148 30 C 4.986022 7.546665 7.619146 7.027845 7.980490 31 C 8.197764 10.675609 11.285244 10.585196 11.547812 32 H 7.361123 6.708196 5.274239 4.631743 3.697870 33 H 7.418459 7.315523 2.690456 4.966954 4.657376 34 H 2.936980 2.588792 4.475374 2.435084 2.754803 35 H 6.192215 2.679607 4.498736 6.012918 6.305211 36 H 3.745116 5.611342 3.076765 3.328992 4.064993 37 H 2.444161 6.549148 8.099196 5.260826 6.108003 38 H 4.422177 8.037856 9.404313 7.198156 8.111818 39 H 6.774821 9.876165 11.140245 9.474649 10.415064 40 H 7.130258 9.174052 8.990458 9.035200 9.972202 41 H 4.923405 7.132468 6.698677 6.582819 7.508785 42 H 5.270575 6.515619 2.260375 3.356440 3.554398 43 H 4.715325 6.956708 3.797952 2.586327 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182140 6.613869 6.142419 0.000000 10 N 15.679918 14.229046 13.668376 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811367 15.412426 12 C 1.322247 2.198672 1.340954 7.190832 14.595412 13 C 3.609401 2.432179 1.454941 4.901377 12.349313 14 C 4.488275 2.864727 2.437908 3.775630 11.377412 15 C 4.915807 3.692319 3.264249 3.600450 10.978695 16 C 5.555790 4.181391 4.192861 4.008386 11.112519 17 C 6.123279 5.109975 5.112272 4.808171 11.351732 18 C 6.363377 5.765158 5.467653 5.079946 11.220307 19 C 5.578238 5.239286 4.671288 5.041893 11.450070 20 C 4.687253 4.162612 3.462750 4.531720 11.493347 21 C 5.775287 4.322313 3.753788 2.410082 9.955252 22 C 7.085177 5.388925 5.041845 1.300434 8.874878 23 C 9.194622 7.251484 7.177754 2.308167 7.766595 24 C 9.301621 7.561647 7.250217 1.377877 6.863511 25 C 10.628347 8.973998 8.577694 2.459860 5.388410 26 C 11.808489 10.036466 9.746246 3.743122 4.831443 27 C 13.042384 11.338053 10.981305 4.881182 3.508998 28 C 13.212690 11.681924 11.180692 5.072627 2.595989 29 C 12.179952 10.794239 10.188462 4.225068 3.509227 30 C 10.852213 9.419756 8.846972 2.838720 4.832688 31 C 14.573815 13.090452 12.553256 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564553 16.168055 33 H 2.153096 3.226284 2.128820 7.334000 14.511112 34 H 5.897473 4.200864 4.476127 4.095705 11.190731 35 H 7.401845 6.849009 6.548158 5.492673 10.938480 36 H 6.015828 4.868340 4.027370 2.570678 9.722533 37 H 10.054386 8.028760 8.069381 3.351701 7.732272 38 H 11.851408 9.951285 9.797063 4.099507 5.634626 39 H 13.955148 12.179250 11.887901 5.847127 3.488653 40 H 12.498359 11.270004 10.563641 4.858482 3.489133 41 H 10.072579 8.790469 8.116057 2.463590 5.650710 42 H 3.932006 3.305299 2.070184 4.945775 12.132672 43 H 4.146392 2.796529 2.086434 5.127409 12.455952 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058651 3.622932 1.516485 0.000000 15 C 4.630120 4.123102 2.682685 1.560916 0.000000 16 C 5.026390 5.057847 3.890888 2.586395 1.481512 17 C 5.718708 5.738917 4.980608 3.820034 2.454177 18 C 6.263347 5.854224 5.294641 4.365500 2.817862 19 C 5.706719 4.907821 4.480991 3.867424 2.423210 20 C 4.783575 3.852560 3.153213 2.665954 1.471819 21 C 5.471942 4.789797 2.596757 1.469773 1.577297 22 C 6.610771 6.175802 3.881188 2.616044 2.671869 23 C 8.507162 8.406341 6.082104 4.783922 4.869877 24 C 8.797499 8.378409 6.036760 4.829447 4.723208 25 C 10.196534 9.648348 7.316228 6.184791 5.964116 26 C 11.282959 10.874064 8.501306 7.331751 7.179582 27 C 12.574824 12.065583 9.705665 8.582993 8.358238 28 C 12.881604 12.164921 9.877414 8.846295 8.505706 29 C 11.952922 11.092594 8.887623 7.932418 7.518641 30 C 10.587767 9.787922 7.557954 6.561069 6.185846 31 C 14.280585 13.503617 11.239742 10.244320 9.867741 32 H 1.080353 3.137429 4.463951 4.873968 5.392515 33 H 3.152731 1.080371 2.872463 4.071840 4.445266 34 H 5.138957 5.500012 4.171092 2.766598 2.224217 35 H 7.325799 6.901744 6.326229 5.358698 3.800647 36 H 5.939824 4.879372 2.758617 2.181507 2.210485 37 H 9.279983 9.329165 7.023196 5.722593 5.843356 38 H 11.212626 10.992126 8.604736 7.386573 7.348173 39 H 13.428726 13.007952 10.624436 9.478422 9.295506 40 H 12.381692 11.370581 9.270306 8.414695 7.923692 41 H 9.910420 8.972884 6.839989 5.934795 5.484656 42 H 4.145070 2.665483 1.087028 2.177605 2.912045 43 H 3.901832 3.166309 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734945 4.063658 3.638044 2.650379 22 C 3.088521 4.138892 4.660729 4.591239 3.875164 23 C 4.716119 5.576560 6.321864 6.624565 6.135223 24 C 4.820681 5.567619 6.005709 6.185713 5.770121 25 C 6.076143 6.647937 6.898044 7.102355 6.836040 26 C 7.139429 7.692613 8.056609 8.377067 8.135996 27 C 8.347796 8.797982 9.028735 9.348825 9.199342 28 C 8.633220 8.990186 8.995334 9.219014 9.149604 29 C 7.788626 8.125553 7.983945 8.087033 8.024961 30 C 6.478583 6.915858 6.870216 6.947197 6.785897 31 C 9.999231 10.284334 10.206163 10.434010 10.433112 32 H 5.544850 6.156251 6.826801 6.427215 5.617220 33 H 5.554131 6.156212 6.029336 4.912712 3.902662 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390939 4.382286 3.706261 2.727280 37 H 5.538504 6.342315 7.177174 7.585996 7.140542 38 H 7.183522 7.806064 8.353889 8.743847 8.443994 39 H 9.205376 9.653026 9.955870 10.337543 10.192075 40 H 8.291103 8.544131 8.222522 8.238550 8.248274 41 H 5.939767 6.358174 6.163402 6.098098 5.930637 42 H 4.315983 5.255440 5.274543 4.259633 2.958271 43 H 4.670262 5.864394 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100934 4.723406 3.020290 2.507319 1.401423 27 C 7.285694 5.975249 4.404356 3.778546 2.422140 28 C 7.450704 6.306152 5.207737 4.267541 2.792422 29 C 6.488234 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485975 1.400777 31 C 8.831502 7.726764 6.621547 5.705485 4.230378 32 H 6.297344 7.325365 9.051901 9.463123 10.891664 33 H 5.004932 6.456865 8.791492 8.601567 9.775759 34 H 2.958413 3.054203 4.257345 4.664278 6.007820 35 H 4.882081 5.286696 6.702700 6.299649 7.006682 36 H 1.085501 2.132714 4.487613 3.914832 4.949151 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298359 4.843681 2.718528 2.735326 2.162844 39 H 8.231131 6.870146 5.065359 4.654251 3.406313 40 H 6.949295 6.155228 5.899455 4.635148 3.406690 41 H 4.468795 3.732992 4.043222 2.677204 2.147321 42 H 2.751395 4.143587 6.476994 6.201795 7.348593 43 H 3.087647 4.117420 6.093169 6.141839 7.421112 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915054 13.234409 13.614926 12.740933 11.365934 33 H 11.059600 12.181621 12.161569 11.015634 9.766385 34 H 6.925061 8.204861 8.662593 7.960947 6.634112 35 H 8.108462 8.964478 8.854856 7.867228 6.880940 36 H 6.273176 7.337280 7.316507 6.226930 4.935231 37 H 2.908842 4.244471 5.283967 5.315378 4.317369 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615818 9.730639 9.748914 8.657716 7.388361 43 H 8.524036 9.739890 9.983906 9.069968 7.752919 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058697 5.528134 6.131042 0.000000 35 H 9.979379 7.856313 7.020200 4.186050 0.000000 36 H 8.635678 6.862996 4.858758 3.969433 5.130710 37 H 6.626226 9.746392 9.768477 4.951865 7.500212 38 H 4.586265 11.770359 11.275434 6.808239 8.465825 39 H 2.674212 14.048071 13.162900 8.981784 9.871674 40 H 2.674195 13.215028 11.195865 8.583527 8.044053 41 H 4.599857 10.737649 8.880248 6.245853 6.217719 42 H 11.057533 5.194270 2.568163 4.799991 6.248256 43 H 11.346388 4.809666 3.514622 4.755882 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626607 2.240935 0.000000 39 H 8.338468 4.694439 2.459309 0.000000 40 H 6.546039 6.338463 4.959183 4.301992 0.000000 41 H 4.126848 4.792782 4.296608 4.958211 2.482294 42 H 2.485799 7.482417 8.850309 10.701488 8.920529 43 H 3.242059 6.968833 8.560784 10.613388 9.504275 41 42 43 41 H 0.000000 42 H 6.565297 0.000000 43 H 7.117648 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4061750207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000101 -0.000071 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 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 854 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 741 628. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000144 -0.000000985 2 9 0.000000263 0.000001451 -0.000000026 3 9 0.000000233 0.000001255 0.000001015 4 8 0.000000042 0.000000813 -0.000000808 5 1 0.000000121 0.000001298 -0.000000873 6 7 0.000000396 0.000002518 0.000000027 7 7 0.000000314 0.000002006 -0.000000476 8 7 0.000000236 0.000001532 -0.000000078 9 7 -0.000000023 -0.000000691 -0.000000052 10 7 -0.000000538 -0.000003664 0.000000650 11 6 0.000000314 0.000002454 -0.000000383 12 6 0.000000274 0.000001929 0.000000470 13 6 0.000000193 0.000000958 -0.000000074 14 6 0.000000152 0.000000765 -0.000000146 15 6 0.000000062 0.000000879 0.000000258 16 6 0.000000120 0.000001064 -0.000000176 17 6 0.000000240 0.000001298 0.000000107 18 6 0.000000237 0.000001164 0.000000916 19 6 0.000000285 0.000001179 0.000001123 20 6 0.000000270 0.000001178 0.000000736 21 6 0.000000029 0.000000219 0.000000096 22 6 -0.000000103 -0.000000158 -0.000000329 23 6 -0.000000252 -0.000000872 -0.000000988 24 6 -0.000000186 -0.000001079 -0.000000468 25 6 -0.000000268 -0.000001596 -0.000000184 26 6 -0.000000375 -0.000002048 -0.000000536 27 6 -0.000000423 -0.000002527 -0.000000373 28 6 -0.000000411 -0.000002678 0.000000266 29 6 -0.000000306 -0.000002297 0.000000644 30 6 -0.000000243 -0.000001706 0.000000402 31 6 -0.000000451 -0.000003272 0.000000380 32 1 0.000000411 0.000002795 -0.000000707 33 1 0.000000348 0.000001876 0.000000812 34 1 0.000000117 0.000000976 -0.000000578 35 1 0.000000248 0.000001117 0.000001034 36 1 0.000000068 0.000000042 0.000000455 37 1 -0.000000233 -0.000001024 -0.000001386 38 1 -0.000000366 -0.000001912 -0.000001055 39 1 -0.000000483 -0.000002864 -0.000000695 40 1 -0.000000292 -0.000002402 0.000001077 41 1 -0.000000166 -0.000001449 0.000000705 42 1 0.000000135 0.000000820 0.000000462 43 1 0.000000095 0.000000796 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000023 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 232 DE= -1.50D-10 DEPred=-3.20D-11 R= 4.68D+00 Trust test= 4.68D+00 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00015 0.00185 0.00222 0.00292 0.00569 Eigenvalues --- 0.00949 0.01087 0.01456 0.01648 0.01701 Eigenvalues --- 0.01746 0.01792 0.01838 0.01948 0.02052 Eigenvalues --- 0.02069 0.02118 0.02142 0.02161 0.02173 Eigenvalues --- 0.02189 0.02210 0.02254 0.02304 0.02367 Eigenvalues --- 0.02514 0.02729 0.02902 0.03001 0.03251 Eigenvalues --- 0.03335 0.03684 0.03781 0.04864 0.05337 Eigenvalues --- 0.05544 0.05909 0.06468 0.06688 0.06953 Eigenvalues --- 0.07367 0.07845 0.08963 0.09762 0.12004 Eigenvalues --- 0.12773 0.13298 0.13847 0.14315 0.15075 Eigenvalues --- 0.15117 0.15434 0.15682 0.15887 0.16004 Eigenvalues --- 0.16070 0.17533 0.17854 0.18922 0.20010 Eigenvalues --- 0.21768 0.22154 0.22257 0.22549 0.22669 Eigenvalues --- 0.23510 0.24234 0.24541 0.24687 0.25027 Eigenvalues --- 0.25515 0.25954 0.27354 0.27792 0.29158 Eigenvalues --- 0.29684 0.30430 0.30851 0.31207 0.32285 Eigenvalues --- 0.32784 0.33758 0.34056 0.34411 0.34800 Eigenvalues --- 0.35032 0.35167 0.35199 0.35422 0.35477 Eigenvalues --- 0.35492 0.35695 0.35845 0.35945 0.36148 Eigenvalues --- 0.36417 0.36857 0.37834 0.41020 0.42286 Eigenvalues --- 0.42498 0.42781 0.44646 0.45608 0.46228 Eigenvalues --- 0.47293 0.47477 0.47890 0.49073 0.49265 Eigenvalues --- 0.49768 0.50169 0.51425 0.52626 0.52701 Eigenvalues --- 0.54661 0.56153 0.56498 0.61757 0.62381 Eigenvalues --- 0.63847 0.66976 1.29275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.67206315D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09381 -0.09381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 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D108 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.820961D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647484 5.300811 7.297095 2 9 0 -1.111881 7.920039 3.842935 3 9 0 3.888188 9.620398 3.883484 4 8 0 3.115705 5.624548 4.903913 5 1 0 3.257684 5.387607 3.965793 6 7 0 5.256045 7.457567 0.950131 7 7 0 4.349646 6.053486 2.457984 8 7 0 4.951280 7.088914 3.082043 9 7 0 2.054267 7.542766 8.479323 10 7 0 -0.391448 9.413748 15.446301 11 6 0 4.555651 6.320509 1.180927 12 6 0 5.483207 7.915226 2.169673 13 6 0 4.939658 7.174064 4.534444 14 6 0 3.540005 6.927143 5.063336 15 6 0 2.419442 8.005255 4.927422 16 6 0 1.063670 7.508737 4.595413 17 6 0 0.117011 8.359223 4.155088 18 6 0 0.345134 9.790613 4.256532 19 6 0 1.632666 10.179553 4.202603 20 6 0 2.658398 9.344309 4.365206 21 6 0 3.075595 7.577943 6.296631 22 6 0 2.296458 6.917843 7.364899 23 6 0 1.009595 5.522442 8.872503 24 6 0 1.323944 6.765020 9.351266 25 6 0 0.953301 7.318420 10.667577 26 6 0 0.295431 6.536280 11.626456 27 6 0 -0.053645 7.070303 12.856472 28 6 0 0.257493 8.404905 13.144070 29 6 0 0.917696 9.195958 12.197704 30 6 0 1.261106 8.651207 10.969420 31 6 0 -0.102003 8.963676 14.419318 32 1 0 4.187648 5.673171 0.398182 33 1 0 6.010829 8.819162 2.437472 34 1 0 0.834831 6.457899 4.722880 35 1 0 -0.486487 10.426401 4.555196 36 1 0 3.702648 8.372139 6.689530 37 1 0 0.445866 4.733591 9.348509 38 1 0 0.055834 5.499320 11.418127 39 1 0 -0.562276 6.461555 13.595336 40 1 0 1.156362 10.228381 12.427244 41 1 0 1.771882 9.254434 10.228530 42 1 0 5.325954 8.149123 4.820213 43 1 0 5.585125 6.392312 4.943816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138645 0.000000 3 F 5.944101 5.281435 0.000000 4 O 2.826270 4.926198 4.195810 0.000000 5 H 3.701061 5.051871 4.280284 0.977940 0.000000 6 N 7.612967 7.009470 3.892741 4.855245 4.168021 7 N 5.593318 5.935518 3.868831 2.772935 1.977186 8 N 5.646154 6.166980 2.860225 2.972022 2.558071 9 N 2.567002 5.626981 5.366709 4.194016 5.144402 10 N 9.353238 11.721275 12.331129 11.738830 12.701498 11 C 6.848703 6.462639 4.317243 4.051966 3.210998 12 C 6.916531 6.804043 2.896350 4.281161 3.816786 13 C 4.688255 6.136430 2.741147 2.421634 2.518696 14 C 3.349070 4.910729 2.960896 1.379202 1.911668 15 C 3.677675 3.695079 2.419857 2.480545 2.911952 16 C 3.537635 2.338464 3.597758 2.802889 3.115976 17 C 4.644184 1.341826 3.985739 4.126906 4.327836 18 C 5.576689 2.406865 3.566703 5.044924 5.287148 19 C 5.777389 3.573136 2.345607 4.841416 5.065521 20 C 5.095862 4.064027 1.349320 3.786285 4.021712 21 C 2.868059 4.865450 3.264232 2.399380 3.203675 22 C 1.743720 5.002539 4.685900 2.898315 3.849610 23 C 1.714040 5.962020 7.068936 4.493978 5.398878 24 C 2.543266 6.132620 6.680208 4.928492 5.885570 25 C 3.989082 7.155603 7.741872 6.384748 7.345210 26 C 4.700829 8.029851 9.075974 7.346958 8.293380 27 C 6.077138 9.115139 10.126971 8.682061 9.635379 28 C 6.764214 9.413894 10.020870 9.154231 10.116620 29 C 6.302439 8.691911 8.839131 8.413418 9.367147 30 C 4.986022 7.546685 7.619146 7.027843 7.980488 31 C 8.197764 10.675622 11.285243 10.585195 11.547811 32 H 7.361120 6.708185 5.274240 4.631742 3.697868 33 H 7.418457 7.315513 2.690452 4.966953 4.657375 34 H 2.936978 2.588792 4.475375 2.435083 2.754799 35 H 6.192215 2.679606 4.498736 6.012918 6.305209 36 H 3.745116 5.611344 3.076763 3.328992 4.064992 37 H 2.444160 6.549150 8.099195 5.260825 6.108001 38 H 4.422177 8.037845 9.404311 7.198157 8.111818 39 H 6.774822 9.876162 11.140242 9.474649 10.415064 40 H 7.130258 9.174079 8.990459 9.035198 9.972201 41 H 4.923405 7.132497 6.698678 6.582817 7.508783 42 H 5.270576 6.515617 2.260372 3.356440 3.554398 43 H 4.715328 6.956707 3.797951 2.586328 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613868 6.142418 0.000000 10 N 15.679917 14.229045 13.668376 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811365 15.412424 12 C 1.322247 2.198672 1.340954 7.190830 14.595410 13 C 3.609401 2.432179 1.454941 4.901377 12.349312 14 C 4.488274 2.864726 2.437907 3.775629 11.377412 15 C 4.915803 3.692318 3.264247 3.600452 10.978697 16 C 5.555782 4.181387 4.192858 4.008391 11.112525 17 C 6.123268 5.109969 5.112267 4.808177 11.351742 18 C 6.363367 5.765154 5.467649 5.079952 11.220317 19 C 5.578231 5.239284 4.671285 5.041897 11.450076 20 C 4.687249 4.162611 3.462748 4.531721 11.493349 21 C 5.775285 4.322313 3.753788 2.410081 9.955252 22 C 7.085175 5.388924 5.041845 1.300434 8.874878 23 C 9.194619 7.251483 7.177753 2.308167 7.766596 24 C 9.301619 7.561646 7.250216 1.377877 6.863511 25 C 10.628345 8.973997 8.577694 2.459860 5.388410 26 C 11.808488 10.036465 9.746247 3.743122 4.831443 27 C 13.042382 11.338053 10.981306 4.881182 3.508998 28 C 13.212688 11.681923 11.180692 5.072627 2.595989 29 C 12.179950 10.794237 10.188460 4.225067 3.509227 30 C 10.852210 9.419755 8.846969 2.838720 4.832688 31 C 14.573813 13.090451 12.553255 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564551 16.168053 33 H 2.153096 3.226284 2.128819 7.333998 14.511110 34 H 5.897466 4.200860 4.476123 4.095708 11.190736 35 H 7.401834 6.849005 6.548154 5.492682 10.938495 36 H 6.015828 4.868340 4.027370 2.570677 9.722532 37 H 10.054383 8.028758 8.069380 3.351701 7.732273 38 H 11.851407 9.951285 9.797065 4.099508 5.634625 39 H 13.955147 12.179250 11.887902 5.847128 3.488653 40 H 12.498357 11.270002 10.563637 4.858481 3.489134 41 H 10.072577 8.790467 8.116053 2.463589 5.650710 42 H 3.932006 3.305299 2.070184 4.945775 12.132672 43 H 4.146393 2.796529 2.086434 5.127409 12.455951 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537106 0.000000 14 C 4.058650 3.622931 1.516485 0.000000 15 C 4.630117 4.123098 2.682685 1.560916 0.000000 16 C 5.026384 5.057841 3.890887 2.586394 1.481512 17 C 5.718699 5.738908 4.980606 3.820033 2.454176 18 C 6.263339 5.854216 5.294640 4.365500 2.817862 19 C 5.706714 4.907815 4.480991 3.867424 2.423210 20 C 4.783572 3.852556 3.153213 2.665954 1.471819 21 C 5.471941 4.789795 2.596758 1.469773 1.577298 22 C 6.610769 6.175800 3.881189 2.616044 2.671869 23 C 8.507160 8.406340 6.082105 4.783922 4.869877 24 C 8.797497 8.378408 6.036760 4.829446 4.723209 25 C 10.196532 9.648346 7.316228 6.184791 5.964117 26 C 11.282957 10.874064 8.501309 7.331751 7.179581 27 C 12.574822 12.065583 9.705668 8.582993 8.358237 28 C 12.881602 12.164919 9.877414 8.846294 8.505707 29 C 11.952920 11.092591 8.887620 7.932416 7.518645 30 C 10.587765 9.787919 7.557950 6.561067 6.185850 31 C 14.280583 13.503615 11.239741 10.244319 9.867743 32 H 1.080353 3.137429 4.463951 4.873967 5.392512 33 H 3.152731 1.080371 2.872463 4.071838 4.445261 34 H 5.138950 5.500006 4.171091 2.766598 2.224217 35 H 7.325790 6.901736 6.326229 5.358698 3.800647 36 H 5.939823 4.879371 2.758618 2.181507 2.210485 37 H 9.279980 9.329163 7.023197 5.722593 5.843355 38 H 11.212625 10.992127 8.604742 7.386574 7.348170 39 H 13.428724 13.007952 10.624440 9.478423 9.295504 40 H 12.381691 11.370577 9.270300 8.414693 7.923698 41 H 9.910419 8.972880 6.839982 5.934793 5.484663 42 H 4.145069 2.665483 1.087028 2.177604 2.912045 43 H 3.901833 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635673 3.734947 4.063659 3.638045 2.650379 22 C 3.088523 4.138895 4.660731 4.591240 3.875164 23 C 4.716120 5.576561 6.321865 6.624565 6.135222 24 C 4.820684 5.567624 6.005714 6.185716 5.770122 25 C 6.076148 6.647944 6.898050 7.102359 6.836042 26 C 7.139428 7.692613 8.056608 8.377066 8.135994 27 C 8.347796 8.797983 9.028736 9.348825 9.199341 28 C 8.633225 8.990196 8.995343 9.219019 9.149606 29 C 7.788636 8.125570 7.983962 8.087044 8.024966 30 C 6.478594 6.915875 6.870234 6.947209 6.785902 31 C 9.999237 10.284344 10.206173 10.434016 10.433114 32 H 5.544844 6.156242 6.826793 6.427210 5.617218 33 H 5.554125 6.156203 6.029328 4.912704 3.902656 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477786 4.390940 4.382287 3.706261 2.727280 37 H 5.538505 6.342316 7.177175 7.585996 7.140542 38 H 7.183516 7.806056 8.353880 8.743841 8.443990 39 H 9.205374 9.653023 9.955867 10.337539 10.192072 40 H 8.291117 8.544153 8.222546 8.238566 8.248282 41 H 5.939783 6.358198 6.163428 6.098116 5.930646 42 H 4.315982 5.255438 5.274542 4.259632 2.958270 43 H 4.670262 5.864393 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020291 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422140 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126326 4.131474 3.774850 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705485 4.230378 32 H 6.297342 7.325363 9.051898 9.463120 10.891662 33 H 5.004931 6.456864 8.791491 8.601566 9.775757 34 H 2.958414 3.054205 4.257346 4.664281 6.007824 35 H 4.882083 5.286700 6.702702 6.299656 7.006692 36 H 1.085501 2.132714 4.487614 3.914831 4.949150 37 H 4.931508 3.482866 1.080120 2.213082 2.945976 38 H 6.298360 4.843682 2.718528 2.735326 2.162844 39 H 8.231131 6.870147 5.065359 4.654251 3.406313 40 H 6.949294 6.155227 5.899456 4.635148 3.406690 41 H 4.468793 3.732991 4.043223 2.677204 2.147321 42 H 2.751395 4.143588 6.476995 6.201796 7.348593 43 H 3.087648 4.117421 6.093171 6.141840 7.421112 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915052 13.234407 13.614924 12.740931 11.365932 33 H 11.059600 12.181621 12.161567 11.015630 9.766381 34 H 6.925061 8.204861 8.662598 7.960957 6.634122 35 H 8.108462 8.964481 8.854869 7.867251 6.880963 36 H 6.273177 7.337280 7.316506 6.226927 4.935227 37 H 2.908843 4.244472 5.283968 5.315380 4.317371 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615821 9.730642 9.748914 8.657712 7.388357 43 H 8.524041 9.739893 9.983905 9.069963 7.752913 31 32 33 34 35 31 C 0.000000 32 H 15.027334 0.000000 33 H 13.451848 4.168926 0.000000 34 H 10.058702 5.528127 6.131036 0.000000 35 H 9.979393 7.856304 7.020191 4.186050 0.000000 36 H 8.635676 6.862996 4.858757 3.969433 5.130714 37 H 6.626227 9.746389 9.768476 4.951866 7.500215 38 H 4.586265 11.770356 11.275436 6.808233 8.465817 39 H 2.674211 14.048068 13.162900 8.981782 9.871671 40 H 2.674195 13.215028 11.195860 8.583539 8.044084 41 H 4.599858 10.737649 8.880242 6.245867 6.217752 42 H 11.057533 5.194270 2.568163 4.799990 6.248256 43 H 11.346386 4.809666 3.514623 4.755881 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626610 2.240934 0.000000 39 H 8.338469 4.694439 2.459309 0.000000 40 H 6.546034 6.338465 4.959183 4.301992 0.000000 41 H 4.126842 4.792784 4.296608 4.958211 2.482293 42 H 2.485800 7.482418 8.850315 10.701492 8.920522 43 H 3.242060 6.968835 8.560794 10.613395 9.504265 41 42 43 41 H 0.000000 42 H 6.565290 0.000000 43 H 7.117638 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277842 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062711021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. 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 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2395 1984. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000125 -0.000001030 2 9 0.000000164 0.000001441 -0.000000098 3 9 0.000000201 0.000001266 0.000001039 4 8 0.000000091 0.000000880 -0.000000775 5 1 0.000000149 0.000001251 -0.000000917 6 7 0.000000406 0.000002481 0.000000250 7 7 0.000000186 0.000001807 -0.000000554 8 7 0.000000312 0.000001642 0.000000010 9 7 -0.000000129 -0.000000673 -0.000000133 10 7 -0.000000513 -0.000003671 0.000000623 11 6 0.000000421 0.000002531 -0.000000459 12 6 0.000000304 0.000002014 0.000000223 13 6 0.000000122 0.000000966 0.000000058 14 6 0.000000068 0.000000730 -0.000000194 15 6 0.000000194 0.000000942 0.000000190 16 6 0.000000203 0.000001043 -0.000000077 17 6 0.000000215 0.000001189 0.000000225 18 6 0.000000171 0.000001270 0.000000799 19 6 0.000000386 0.000001185 0.000001104 20 6 0.000000239 0.000001068 0.000000817 21 6 0.000000028 0.000000264 0.000000052 22 6 -0.000000036 -0.000000196 -0.000000272 23 6 -0.000000179 -0.000000831 -0.000001000 24 6 -0.000000199 -0.000001102 -0.000000350 25 6 -0.000000242 -0.000001624 -0.000000188 26 6 -0.000000371 -0.000002011 -0.000000572 27 6 -0.000000385 -0.000002577 -0.000000375 28 6 -0.000000391 -0.000002689 0.000000190 29 6 -0.000000331 -0.000002282 0.000000608 30 6 -0.000000243 -0.000001731 0.000000417 31 6 -0.000000493 -0.000003230 0.000000478 32 1 0.000000374 0.000002804 -0.000000684 33 1 0.000000343 0.000001831 0.000000806 34 1 0.000000114 0.000001037 -0.000000596 35 1 0.000000227 0.000001127 0.000001097 36 1 0.000000021 0.000000021 0.000000440 37 1 -0.000000254 -0.000001008 -0.000001356 38 1 -0.000000363 -0.000001929 -0.000001065 39 1 -0.000000476 -0.000002857 -0.000000678 40 1 -0.000000307 -0.000002383 0.000001091 41 1 -0.000000199 -0.000001448 0.000000703 42 1 0.000000170 0.000000828 0.000000455 43 1 0.000000097 0.000000749 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000028 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 233 Trust test= 0.00D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00015 0.00191 0.00259 0.00314 0.00648 Eigenvalues --- 0.00968 0.01120 0.01450 0.01613 0.01730 Eigenvalues --- 0.01763 0.01833 0.01888 0.01984 0.02045 Eigenvalues --- 0.02067 0.02091 0.02143 0.02163 0.02170 Eigenvalues --- 0.02202 0.02243 0.02268 0.02323 0.02367 Eigenvalues --- 0.02549 0.02725 0.02848 0.02991 0.03216 Eigenvalues --- 0.03303 0.03659 0.03963 0.05059 0.05324 Eigenvalues --- 0.05646 0.05938 0.06459 0.06666 0.07073 Eigenvalues --- 0.07371 0.07837 0.08974 0.09715 0.12070 Eigenvalues --- 0.12908 0.13394 0.13865 0.14231 0.15043 Eigenvalues --- 0.15151 0.15393 0.15695 0.15913 0.16003 Eigenvalues --- 0.16069 0.17450 0.17867 0.18861 0.20145 Eigenvalues --- 0.21799 0.21980 0.22223 0.22558 0.22686 Eigenvalues --- 0.23471 0.24383 0.24622 0.24750 0.25045 Eigenvalues --- 0.25566 0.25801 0.27424 0.27844 0.29063 Eigenvalues --- 0.29883 0.30508 0.30897 0.31740 0.32306 Eigenvalues --- 0.32887 0.33828 0.33993 0.34418 0.34798 Eigenvalues --- 0.35047 0.35156 0.35196 0.35422 0.35477 Eigenvalues --- 0.35496 0.35687 0.35928 0.35957 0.36128 Eigenvalues --- 0.36405 0.36804 0.37890 0.41678 0.42420 Eigenvalues --- 0.42590 0.42919 0.44578 0.45605 0.46114 Eigenvalues --- 0.46822 0.47724 0.48291 0.49130 0.49259 Eigenvalues --- 0.49729 0.50310 0.51896 0.52587 0.53162 Eigenvalues --- 0.54496 0.56490 0.56582 0.61809 0.62812 Eigenvalues --- 0.64143 0.67196 1.29346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.41736450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00773 0.99227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 0.00000 -0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 0.00000 2.74944 R13 2.45746 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0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.741473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647481 5.300811 7.297095 2 9 0 -1.111881 7.920047 3.842939 3 9 0 3.888191 9.620397 3.883484 4 8 0 3.115702 5.624548 4.903911 5 1 0 3.257681 5.387607 3.965791 6 7 0 5.256047 7.457565 0.950131 7 7 0 4.349645 6.053484 2.457982 8 7 0 4.951280 7.088911 3.082042 9 7 0 2.054267 7.542765 8.479323 10 7 0 -0.391451 9.413748 15.446300 11 6 0 4.555652 6.320507 1.180926 12 6 0 5.483208 7.915223 2.169672 13 6 0 4.939657 7.174061 4.534443 14 6 0 3.540004 6.927142 5.063335 15 6 0 2.419443 8.005256 4.927422 16 6 0 1.063670 7.508740 4.595414 17 6 0 0.117012 8.359229 4.155092 18 6 0 0.345138 9.790618 4.256537 19 6 0 1.632670 10.179555 4.202607 20 6 0 2.658401 9.344310 4.365207 21 6 0 3.075596 7.577941 6.296631 22 6 0 2.296458 6.917842 7.364898 23 6 0 1.009593 5.522443 8.872502 24 6 0 1.323944 6.765019 9.351266 25 6 0 0.953301 7.318419 10.667576 26 6 0 0.295442 6.536276 11.626461 27 6 0 -0.053634 7.070299 12.856476 28 6 0 0.257492 8.404904 13.144069 29 6 0 0.917683 9.195962 12.197698 30 6 0 1.261094 8.651211 10.969415 31 6 0 -0.102005 8.963676 14.419316 32 1 0 4.187648 5.673170 0.398181 33 1 0 6.010831 8.819158 2.437472 34 1 0 0.834829 6.457902 4.722880 35 1 0 -0.486482 10.426408 4.555203 36 1 0 3.702650 8.372136 6.689530 37 1 0 0.445862 4.733592 9.348508 38 1 0 0.055856 5.499313 11.418135 39 1 0 -0.562256 6.461548 13.595344 40 1 0 1.156340 10.228388 12.427234 41 1 0 1.771861 9.254440 10.228521 42 1 0 5.325956 8.149119 4.820213 43 1 0 5.585123 6.392308 4.943815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138645 0.000000 3 F 5.944101 5.281435 0.000000 4 O 2.826271 4.926198 4.195810 0.000000 5 H 3.701062 5.051873 4.280284 0.977940 0.000000 6 N 7.612968 7.009474 3.892742 4.855245 4.168021 7 N 5.593319 5.935522 3.868832 2.772935 1.977186 8 N 5.646154 6.166982 2.860225 2.972022 2.558071 9 N 2.567002 5.626979 5.366709 4.194017 5.144403 10 N 9.353238 11.721269 12.331129 11.738830 12.701498 11 C 6.848705 6.462644 4.317244 4.051966 3.210998 12 C 6.916532 6.804046 2.896350 4.281161 3.816786 13 C 4.688255 6.136431 2.741147 2.421634 2.518695 14 C 3.349071 4.910729 2.960896 1.379202 1.911668 15 C 3.677676 3.695080 2.419857 2.480545 2.911952 16 C 3.537635 2.338464 3.597758 2.802889 3.115978 17 C 4.644184 1.341826 3.985739 4.126906 4.327838 18 C 5.576689 2.406866 3.566703 5.044924 5.287149 19 C 5.777389 3.573136 2.345607 4.841415 5.065522 20 C 5.095862 4.064027 1.349320 3.786285 4.021712 21 C 2.868059 4.865450 3.264233 2.399380 3.203675 22 C 1.743720 5.002538 4.685900 2.898315 3.849610 23 C 1.714040 5.962019 7.068936 4.493978 5.398879 24 C 2.543266 6.132617 6.680208 4.928493 5.885570 25 C 3.989082 7.155600 7.741872 6.384749 7.345211 26 C 4.700829 8.029856 9.075976 7.346958 8.293380 27 C 6.077138 9.115142 10.126972 8.682061 9.635379 28 C 6.764214 9.413889 10.020870 9.154232 10.116620 29 C 6.302438 8.691898 8.839130 8.413419 9.367147 30 C 4.986022 7.546673 7.619145 7.027845 7.980489 31 C 8.197764 10.675616 11.285243 10.585196 11.547812 32 H 7.361122 6.708191 5.274241 4.631742 3.697869 33 H 7.418458 7.315515 2.690452 4.966953 4.657375 34 H 2.936979 2.588792 4.475374 2.435084 2.754801 35 H 6.192214 2.679606 4.498736 6.012918 6.305210 36 H 3.745116 5.611343 3.076764 3.328992 4.064992 37 H 2.444161 6.549148 8.099196 5.260826 6.108002 38 H 4.422177 8.037858 9.404312 7.198156 8.111817 39 H 6.774821 9.876169 11.140244 9.474648 10.415064 40 H 7.130257 9.174061 8.990458 9.035200 9.972202 41 H 4.923405 7.132477 6.698676 6.582818 7.508784 42 H 5.270577 6.515618 2.260373 3.356440 3.554398 43 H 4.715328 6.956707 3.797952 2.586328 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613869 6.142419 0.000000 10 N 15.679918 14.229046 13.668377 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412426 12 C 1.322247 2.198672 1.340954 7.190831 14.595411 13 C 3.609401 2.432179 1.454941 4.901377 12.349313 14 C 4.488274 2.864727 2.437908 3.775629 11.377412 15 C 4.915805 3.692320 3.264248 3.600451 10.978696 16 C 5.555784 4.181389 4.192859 4.008389 11.112522 17 C 6.123272 5.109973 5.112269 4.808175 11.351737 18 C 6.363371 5.765158 5.467651 5.079949 11.220312 19 C 5.578234 5.239287 4.671287 5.041895 11.450073 20 C 4.687251 4.162613 3.462749 4.531720 11.493347 21 C 5.775286 4.322314 3.753788 2.410082 9.955252 22 C 7.085176 5.388925 5.041845 1.300434 8.874878 23 C 9.194620 7.251484 7.177754 2.308167 7.766595 24 C 9.301620 7.561647 7.250217 1.377877 6.863511 25 C 10.628346 8.973998 8.577694 2.459860 5.388410 26 C 11.808488 10.036466 9.746246 3.743122 4.831443 27 C 13.042383 11.338053 10.981305 4.881182 3.508998 28 C 13.212689 11.681924 11.180692 5.072627 2.595989 29 C 12.179951 10.794239 10.188462 4.225068 3.509227 30 C 10.852212 9.419756 8.846971 2.838720 4.832688 31 C 14.573814 13.090452 12.553256 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564553 16.168054 33 H 2.153096 3.226284 2.128820 7.333999 14.511111 34 H 5.897468 4.200862 4.476124 4.095707 11.190734 35 H 7.401839 6.849008 6.548156 5.492678 10.938487 36 H 6.015828 4.868341 4.027370 2.570677 9.722533 37 H 10.054384 8.028759 8.069381 3.351701 7.732272 38 H 11.851407 9.951284 9.797063 4.099507 5.634626 39 H 13.955147 12.179250 11.887901 5.847128 3.488653 40 H 12.498359 11.270004 10.563640 4.858482 3.489134 41 H 10.072578 8.790470 8.116057 2.463590 5.650710 42 H 3.932006 3.305299 2.070184 4.945776 12.132673 43 H 4.146393 2.796528 2.086434 5.127409 12.455952 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058651 3.622931 1.516485 0.000000 15 C 4.630119 4.123099 2.682685 1.560916 0.000000 16 C 5.026387 5.057842 3.890888 2.586394 1.481512 17 C 5.718704 5.738910 4.980607 3.820033 2.454177 18 C 6.263344 5.854218 5.294640 4.365500 2.817862 19 C 5.706718 4.907817 4.480991 3.867424 2.423210 20 C 4.783575 3.852557 3.153213 2.665954 1.471819 21 C 5.471942 4.789796 2.596758 1.469773 1.577297 22 C 6.610770 6.175801 3.881189 2.616044 2.671869 23 C 8.507161 8.406340 6.082105 4.783922 4.869876 24 C 8.797499 8.378409 6.036761 4.829446 4.723208 25 C 10.196533 9.648347 7.316228 6.184791 5.964116 26 C 11.282958 10.874063 8.501307 7.331751 7.179582 27 C 12.574823 12.065583 9.705666 8.582993 8.358238 28 C 12.881603 12.164920 9.877414 8.846295 8.505706 29 C 11.952921 11.092593 8.887623 7.932418 7.518642 30 C 10.587767 9.787921 7.557953 6.561068 6.185847 31 C 14.280585 13.503616 11.239742 10.244320 9.867742 32 H 1.080353 3.137429 4.463951 4.873967 5.392514 33 H 3.152731 1.080371 2.872463 4.071839 4.445262 34 H 5.138953 5.500007 4.171092 2.766598 2.224217 35 H 7.325795 6.901739 6.326229 5.358698 3.800647 36 H 5.939824 4.879372 2.758617 2.181507 2.210485 37 H 9.279982 9.329164 7.023197 5.722593 5.843355 38 H 11.212625 10.992126 8.604737 7.386573 7.348173 39 H 13.428725 13.007951 10.624437 9.478423 9.295506 40 H 12.381692 11.370580 9.270305 8.414695 7.923694 41 H 9.910420 8.972883 6.839988 5.934795 5.484657 42 H 4.145070 2.665483 1.087028 2.177605 2.912045 43 H 3.901833 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635673 3.734946 4.063659 3.638045 2.650379 22 C 3.088522 4.138894 4.660730 4.591239 3.875164 23 C 4.716120 5.576560 6.321864 6.624564 6.135222 24 C 4.820683 5.567622 6.005712 6.185714 5.770121 25 C 6.076146 6.647941 6.898047 7.102357 6.836041 26 C 7.139431 7.692617 8.056611 8.377068 8.135996 27 C 8.347798 8.797985 9.028738 9.348826 9.199343 28 C 8.633223 8.990192 8.995339 9.219016 9.149605 29 C 7.788630 8.125560 7.983951 8.087036 8.024963 30 C 6.478587 6.915864 6.870222 6.947201 6.785898 31 C 9.999234 10.284339 10.206168 10.434013 10.433113 32 H 5.544847 6.156247 6.826799 6.427214 5.617221 33 H 5.554126 6.156205 6.029329 4.912705 3.902657 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390940 4.382287 3.706261 2.727280 37 H 5.538504 6.342314 7.177173 7.585995 7.140541 38 H 7.183523 7.806066 8.353890 8.743847 8.443994 39 H 9.205378 9.653029 9.955872 10.337543 10.192074 40 H 8.291108 8.544139 8.222529 8.238554 8.248276 41 H 5.939772 6.358181 6.163409 6.098102 5.930638 42 H 4.315982 5.255438 5.274542 4.259632 2.958269 43 H 4.670262 5.864393 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100934 4.723407 3.020291 2.507319 1.401423 27 C 7.285694 5.975249 4.404356 3.778547 2.422140 28 C 7.450704 6.306152 5.207737 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621547 5.705485 4.230378 32 H 6.297343 7.325365 9.051899 9.463122 10.891663 33 H 5.004931 6.456864 8.791492 8.601566 9.775758 34 H 2.958414 3.054204 4.257346 4.664280 6.007823 35 H 4.882082 5.286698 6.702700 6.299652 7.006687 36 H 1.085501 2.132714 4.487614 3.914831 4.949150 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298359 4.843681 2.718528 2.735326 2.162844 39 H 8.231131 6.870146 5.065359 4.654251 3.406313 40 H 6.949295 6.155227 5.899455 4.635148 3.406690 41 H 4.468795 3.732991 4.043222 2.677204 2.147321 42 H 2.751395 4.143588 6.476995 6.201796 7.348593 43 H 3.087648 4.117421 6.093171 6.141839 7.421112 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915053 13.234408 13.614925 12.740932 11.365933 33 H 11.059599 12.181621 12.161568 11.015632 9.766384 34 H 6.925064 8.204863 8.662596 7.960951 6.634116 35 H 8.108465 8.964483 8.854863 7.867236 6.880948 36 H 6.273176 7.337280 7.316507 6.226929 4.935230 37 H 2.908842 4.244471 5.283967 5.315378 4.317369 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615819 9.730640 9.748915 8.657715 7.388361 43 H 8.524037 9.739890 9.983906 9.069967 7.752918 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451849 4.168926 0.000000 34 H 10.058700 5.528130 6.131037 0.000000 35 H 9.979385 7.856310 7.020193 4.186050 0.000000 36 H 8.635677 6.862996 4.858757 3.969433 5.130712 37 H 6.626226 9.746390 9.768477 4.951865 7.500212 38 H 4.586265 11.770358 11.275433 6.808240 8.465827 39 H 2.674212 14.048070 13.162899 8.981786 9.871677 40 H 2.674195 13.215028 11.195863 8.583531 8.044063 41 H 4.599857 10.737649 8.880246 6.245857 6.217728 42 H 11.057534 5.194270 2.568163 4.799990 6.248256 43 H 11.346387 4.809666 3.514624 4.755881 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626607 2.240935 0.000000 39 H 8.338468 4.694439 2.459309 0.000000 40 H 6.546038 6.338463 4.959183 4.301992 0.000000 41 H 4.126847 4.792782 4.296608 4.958211 2.482293 42 H 2.485800 7.482419 8.850310 10.701489 8.920528 43 H 3.242059 6.968835 8.560786 10.613390 9.504273 41 42 43 41 H 0.000000 42 H 6.565296 0.000000 43 H 7.117646 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277842 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4062190150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000009 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2430 2018. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3183 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000099 -0.000000156 -0.000001030 2 9 0.000000212 0.000001435 -0.000000081 3 9 0.000000256 0.000001282 0.000001024 4 8 0.000000076 0.000000873 -0.000000796 5 1 0.000000142 0.000001259 -0.000000903 6 7 0.000000409 0.000002529 0.000000094 7 7 0.000000285 0.000001928 -0.000000510 8 7 0.000000229 0.000001556 -0.000000050 9 7 -0.000000100 -0.000000696 -0.000000078 10 7 -0.000000514 -0.000003673 0.000000633 11 6 0.000000336 0.000002450 -0.000000369 12 6 0.000000309 0.000001969 0.000000424 13 6 0.000000147 0.000000956 -0.000000015 14 6 0.000000114 0.000000759 -0.000000180 15 6 0.000000149 0.000000854 0.000000201 16 6 0.000000151 0.000001047 -0.000000099 17 6 0.000000214 0.000001293 0.000000192 18 6 0.000000254 0.000001214 0.000000861 19 6 0.000000266 0.000001174 0.000001108 20 6 0.000000226 0.000001133 0.000000769 21 6 0.000000035 0.000000247 0.000000064 22 6 -0.000000059 -0.000000187 -0.000000264 23 6 -0.000000179 -0.000000837 -0.000000987 24 6 -0.000000198 -0.000001059 -0.000000430 25 6 -0.000000255 -0.000001607 -0.000000188 26 6 -0.000000395 -0.000002009 -0.000000573 27 6 -0.000000414 -0.000002505 -0.000000377 28 6 -0.000000406 -0.000002676 0.000000248 29 6 -0.000000315 -0.000002318 0.000000673 30 6 -0.000000215 -0.000001755 0.000000407 31 6 -0.000000472 -0.000003262 0.000000400 32 1 0.000000389 0.000002805 -0.000000711 33 1 0.000000343 0.000001867 0.000000799 34 1 0.000000115 0.000001000 -0.000000588 35 1 0.000000247 0.000001120 0.000001052 36 1 0.000000036 0.000000049 0.000000450 37 1 -0.000000244 -0.000001020 -0.000001371 38 1 -0.000000398 -0.000001916 -0.000001077 39 1 -0.000000507 -0.000002851 -0.000000701 40 1 -0.000000269 -0.000002404 0.000001096 41 1 -0.000000157 -0.000001458 0.000000711 42 1 0.000000158 0.000000825 0.000000466 43 1 0.000000100 0.000000762 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000030 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 234 DE= 0.00D+00 DEPred=-3.74D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00081 0.00206 0.00271 0.00429 Eigenvalues --- 0.00865 0.01112 0.01438 0.01523 0.01591 Eigenvalues --- 0.01734 0.01789 0.01827 0.01934 0.02008 Eigenvalues --- 0.02070 0.02080 0.02139 0.02158 0.02174 Eigenvalues --- 0.02186 0.02205 0.02212 0.02298 0.02364 Eigenvalues --- 0.02470 0.02706 0.02882 0.02953 0.03244 Eigenvalues --- 0.03310 0.03566 0.03779 0.04805 0.05244 Eigenvalues --- 0.05437 0.05891 0.06469 0.06719 0.06946 Eigenvalues --- 0.07380 0.07958 0.08974 0.09760 0.11991 Eigenvalues --- 0.12419 0.13045 0.13882 0.14175 0.15038 Eigenvalues --- 0.15077 0.15350 0.15591 0.15863 0.16003 Eigenvalues --- 0.16076 0.17261 0.17665 0.18794 0.19792 Eigenvalues --- 0.21710 0.22059 0.22242 0.22513 0.22663 Eigenvalues --- 0.23483 0.23944 0.24310 0.24733 0.25064 Eigenvalues --- 0.25531 0.25912 0.27017 0.27763 0.28930 Eigenvalues --- 0.29653 0.30091 0.30868 0.31482 0.32333 Eigenvalues --- 0.32829 0.33645 0.34123 0.34426 0.34719 Eigenvalues --- 0.35013 0.35170 0.35255 0.35423 0.35451 Eigenvalues --- 0.35487 0.35632 0.35877 0.35943 0.36218 Eigenvalues --- 0.36431 0.37141 0.37399 0.40806 0.42502 Eigenvalues --- 0.42551 0.42737 0.44729 0.45605 0.46316 Eigenvalues --- 0.46730 0.47334 0.48200 0.48979 0.49336 Eigenvalues --- 0.49633 0.50325 0.51265 0.52620 0.52757 Eigenvalues --- 0.55281 0.55891 0.56506 0.62001 0.62847 Eigenvalues --- 0.63824 0.67424 1.29152 Eigenvalue 1 is 4.08D-09 Eigenvector: D87 D88 D85 D86 D7 1 0.47043 0.46871 0.45458 0.45285 0.09938 D6 D41 D75 D31 D83 1 0.09129 0.07723 0.07653 -0.07549 0.07202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.94385214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35931 0.64069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 0.00000 2.74944 R13 2.45746 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0.01172 D91 0.00481 0.00000 -0.00000 -0.00000 -0.00000 0.00481 D92 -3.13118 -0.00000 -0.00000 -0.00000 -0.00000 -3.13119 D93 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D94 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00392 D95 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D96 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D97 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D99 3.13362 0.00000 0.00000 0.00000 0.00000 3.13363 D100 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D101 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D104 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D105 0.00208 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D106 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D108 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D109 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.377051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647495 5.300805 7.297099 2 9 0 -1.111887 7.920049 3.842956 3 9 0 3.888186 9.620396 3.883478 4 8 0 3.115701 5.624549 4.903907 5 1 0 3.257681 5.387608 3.965788 6 7 0 5.256053 7.457560 0.950126 7 7 0 4.349646 6.053484 2.457978 8 7 0 4.951280 7.088911 3.082038 9 7 0 2.054266 7.542766 8.479321 10 7 0 -0.391457 9.413752 15.446295 11 6 0 4.555656 6.320504 1.180922 12 6 0 5.483210 7.915222 2.169668 13 6 0 4.939656 7.174063 4.534439 14 6 0 3.540003 6.927143 5.063333 15 6 0 2.419442 8.005258 4.927424 16 6 0 1.063667 7.508742 4.595422 17 6 0 0.117007 8.359231 4.155103 18 6 0 0.345134 9.790620 4.256547 19 6 0 1.632667 10.179556 4.202611 20 6 0 2.658398 9.344311 4.365208 21 6 0 3.075598 7.577941 6.296631 22 6 0 2.296462 6.917841 7.364899 23 6 0 1.009606 5.522438 8.872507 24 6 0 1.323948 6.765018 9.351267 25 6 0 0.953302 7.318419 10.667575 26 6 0 0.295434 6.536278 11.626456 27 6 0 -0.053644 7.070302 12.856471 28 6 0 0.257487 8.404905 13.144067 29 6 0 0.917686 9.195961 12.197699 30 6 0 1.261099 8.651209 10.969416 31 6 0 -0.102012 8.963678 14.419312 32 1 0 4.187655 5.673165 0.398177 33 1 0 6.010834 8.819156 2.437467 34 1 0 0.834827 6.457905 4.722889 35 1 0 -0.486483 10.426411 4.555217 36 1 0 3.702654 8.372134 6.689529 37 1 0 0.445880 4.733585 9.348515 38 1 0 0.055842 5.499317 11.418128 39 1 0 -0.562273 6.461553 13.595336 40 1 0 1.156346 10.228385 12.427236 41 1 0 1.771871 9.254437 10.228524 42 1 0 5.325954 8.149121 4.820208 43 1 0 5.585122 6.392311 4.943811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138651 0.000000 3 F 5.944104 5.281434 0.000000 4 O 2.826271 4.926199 4.195808 0.000000 5 H 3.701063 5.051878 4.280282 0.977940 0.000000 6 N 7.612972 7.009495 3.892746 4.855247 4.168022 7 N 5.593320 5.935534 3.868832 2.772936 1.977187 8 N 5.646154 6.166991 2.860226 2.972022 2.558071 9 N 2.567002 5.626966 5.366711 4.194018 5.144404 10 N 9.353237 11.721248 12.331131 11.738831 12.701500 11 C 6.848709 6.462663 4.317246 4.051968 3.210999 12 C 6.916533 6.804059 2.896354 4.281162 3.816786 13 C 4.688252 6.136433 2.741147 2.421634 2.518695 14 C 3.349070 4.910729 2.960896 1.379202 1.911669 15 C 3.677679 3.695080 2.419856 2.480545 2.911955 16 C 3.537641 2.338464 3.597757 2.802889 3.115982 17 C 4.644190 1.341826 3.985738 4.126906 4.327842 18 C 5.576696 2.406866 3.566703 5.044925 5.287153 19 C 5.777394 3.573136 2.345607 4.841415 5.065523 20 C 5.095866 4.064027 1.349320 3.786285 4.021713 21 C 2.868059 4.865448 3.264235 2.399380 3.203676 22 C 1.743720 5.002533 4.685903 2.898316 3.849612 23 C 1.714040 5.962017 7.068939 4.493979 5.398880 24 C 2.543266 6.132607 6.680211 4.928494 5.885572 25 C 3.989082 7.155585 7.741875 6.384750 7.345213 26 C 4.700829 8.029835 9.075978 7.346960 8.293382 27 C 6.077138 9.115119 10.126974 8.682063 9.635381 28 C 6.764214 9.413869 10.020873 9.154234 10.116622 29 C 6.302439 8.691884 8.839134 8.413421 9.367149 30 C 4.986022 7.546661 7.619149 7.027846 7.980491 31 C 8.197764 10.675595 11.285246 10.585197 11.547813 32 H 7.361127 6.708214 5.274243 4.631744 3.697870 33 H 7.418460 7.315528 2.690459 4.966954 4.657375 34 H 2.936982 2.588792 4.475373 2.435084 2.754807 35 H 6.192221 2.679607 4.498735 6.012919 6.305214 36 H 3.745115 5.611343 3.076769 3.328992 4.064993 37 H 2.444161 6.549150 8.099199 5.260826 6.108004 38 H 4.422176 8.037833 9.404313 7.198159 8.111820 39 H 6.774821 9.876143 11.140246 9.474651 10.415066 40 H 7.130258 9.174048 8.990462 9.035201 9.972203 41 H 4.923406 7.132470 6.698681 6.582819 7.508786 42 H 5.270575 6.515619 2.260374 3.356440 3.554398 43 H 4.715322 6.956708 3.797952 2.586328 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182144 6.613872 6.142421 0.000000 10 N 15.679923 14.229049 13.668379 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811371 15.412430 12 C 1.322247 2.198672 1.340954 7.190835 14.595415 13 C 3.609401 2.432179 1.454941 4.901379 12.349315 14 C 4.488278 2.864729 2.437909 3.775630 11.377412 15 C 4.915815 3.692326 3.264252 3.600448 10.978691 16 C 5.555798 4.181398 4.192865 4.008381 11.112511 17 C 6.123290 5.109983 5.112276 4.808165 11.351721 18 C 6.363388 5.765167 5.467657 5.079941 11.220297 19 C 5.578248 5.239293 4.671291 5.041890 11.450064 20 C 4.687262 4.162618 3.462753 4.531718 11.493343 21 C 5.775291 4.322316 3.753790 2.410082 9.955252 22 C 7.085181 5.388928 5.041847 1.300434 8.874877 23 C 9.194625 7.251486 7.177755 2.308167 7.766595 24 C 9.301625 7.561650 7.250219 1.377877 6.863511 25 C 10.628351 8.974001 8.577697 2.459860 5.388410 26 C 11.808494 10.036469 9.746250 3.743122 4.831443 27 C 13.042388 11.338056 10.981309 4.881183 3.508998 28 C 13.212695 11.681927 11.180695 5.072627 2.595989 29 C 12.179957 10.794242 10.188464 4.225068 3.509226 30 C 10.852217 9.419759 8.846974 2.838720 4.832687 31 C 14.573820 13.090454 12.553258 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564558 16.168058 33 H 2.153095 3.226284 2.128820 7.334003 14.511116 34 H 5.897482 4.200872 4.476131 4.095698 11.190721 35 H 7.401856 6.849018 6.548162 5.492668 10.938468 36 H 6.015832 4.868343 4.027371 2.570679 9.722534 37 H 10.054389 8.028761 8.069381 3.351701 7.732272 38 H 11.851412 9.951288 9.797067 4.099508 5.634626 39 H 13.955153 12.179253 11.887905 5.847128 3.488654 40 H 12.498364 11.270007 10.563643 4.858481 3.489132 41 H 10.072584 8.790472 8.116058 2.463590 5.650708 42 H 3.932006 3.305299 2.070184 4.945778 12.132675 43 H 4.146391 2.796528 2.086434 5.127409 12.455954 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058654 3.622934 1.516485 0.000000 15 C 4.630128 4.123105 2.682685 1.560916 0.000000 16 C 5.026401 5.057852 3.890888 2.586394 1.481512 17 C 5.718721 5.738922 4.980608 3.820034 2.454177 18 C 6.263359 5.854230 5.294641 4.365500 2.817863 19 C 5.706729 4.907826 4.480990 3.867424 2.423209 20 C 4.783584 3.852565 3.153213 2.665954 1.471819 21 C 5.471946 4.789799 2.596757 1.469773 1.577297 22 C 6.610775 6.175804 3.881189 2.616044 2.671868 23 C 8.507165 8.406343 6.082104 4.783922 4.869878 24 C 8.797503 8.378412 6.036761 4.829447 4.723207 25 C 10.196538 9.648351 7.316230 6.184792 5.964114 26 C 11.282962 10.874068 8.501310 7.331752 7.179578 27 C 12.574827 12.065587 9.705669 8.582994 8.358234 28 C 12.881608 12.164925 9.877417 8.846296 8.505703 29 C 11.952926 11.092597 8.887624 7.932418 7.518639 30 C 10.587772 9.787924 7.557954 6.561069 6.185845 31 C 14.280589 13.503620 11.239744 10.244321 9.867737 32 H 1.080353 3.137429 4.463951 4.873970 5.392524 33 H 3.152731 1.080371 2.872463 4.071841 4.445268 34 H 5.138967 5.500016 4.171093 2.766598 2.224217 35 H 7.325811 6.901750 6.326229 5.358698 3.800647 36 H 5.939828 4.879374 2.758616 2.181507 2.210485 37 H 9.279986 9.329166 7.023195 5.722593 5.843358 38 H 11.212630 10.992130 8.604742 7.386575 7.348168 39 H 13.428729 13.007956 10.624441 9.478424 9.295502 40 H 12.381697 11.370584 9.270305 8.414695 7.923691 41 H 9.910425 8.972887 6.839987 5.934795 5.484657 42 H 4.145070 2.665483 1.087028 2.177605 2.912044 43 H 3.901831 3.166309 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358430 1.332741 0.000000 21 C 2.635672 3.734945 4.063659 3.638045 2.650380 22 C 3.088519 4.138890 4.660728 4.591238 3.875164 23 C 4.716120 5.576560 6.321866 6.624567 6.135224 24 C 4.820678 5.567615 6.005707 6.185712 5.770121 25 C 6.076138 6.647930 6.898038 7.102352 6.836039 26 C 7.139420 7.692601 8.056598 8.377060 8.135993 27 C 8.347787 8.797969 9.028723 9.348818 9.199339 28 C 8.633213 8.990177 8.995326 9.219009 9.149602 29 C 7.788622 8.125549 7.983942 8.087032 8.024961 30 C 6.478581 6.915856 6.870216 6.947198 6.785897 31 C 9.999224 10.284324 10.206154 10.434005 10.433109 32 H 5.544863 6.156266 6.826816 6.427227 5.617230 33 H 5.554134 6.156216 6.029341 4.912715 3.902665 34 H 1.082994 2.110139 3.400628 3.841605 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477784 4.390939 4.382288 3.706263 2.727282 37 H 5.538506 6.342317 7.177179 7.585999 7.140545 38 H 7.183510 7.806048 8.353874 8.743838 8.443990 39 H 9.205365 9.653010 9.955856 10.337533 10.192070 40 H 8.291101 8.544130 8.222522 8.238551 8.248275 41 H 5.939768 6.358177 6.163407 6.098102 5.930639 42 H 4.315982 5.255439 5.274542 4.259631 2.958269 43 H 4.670262 5.864394 6.283177 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020290 2.507319 1.401423 27 C 7.285695 5.975249 4.404356 3.778547 2.422140 28 C 7.450705 6.306152 5.207737 4.267540 2.792422 29 C 6.488234 5.517863 4.955817 3.765197 2.422335 30 C 5.126328 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621547 5.705485 4.230378 32 H 6.297348 7.325370 9.051904 9.463127 10.891668 33 H 5.004934 6.456868 8.791494 8.601570 9.775762 34 H 2.958411 3.054199 4.257343 4.664272 6.007813 35 H 4.882082 5.286695 6.702702 6.299646 7.006676 36 H 1.085501 2.132714 4.487613 3.914832 4.949152 37 H 4.931508 3.482866 1.080120 2.213082 2.945974 38 H 6.298360 4.843682 2.718527 2.735326 2.162844 39 H 8.231132 6.870147 5.065359 4.654251 3.406313 40 H 6.949295 6.155227 5.899456 4.635148 3.406690 41 H 4.468795 3.732991 4.043223 2.677204 2.147321 42 H 2.751395 4.143588 6.476994 6.201797 7.348596 43 H 3.087645 4.117419 6.093167 6.141839 7.421113 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386855 0.000000 31 C 3.721596 2.455542 1.437956 2.455464 3.722565 32 H 11.915057 13.234413 13.614930 12.740938 11.365939 33 H 11.059604 12.181626 12.161574 11.015637 9.766388 34 H 6.925051 8.204850 8.662584 7.960942 6.634108 35 H 8.108449 8.964464 8.854846 7.867224 6.880939 36 H 6.273178 7.337282 7.316509 6.226931 4.935231 37 H 2.908841 4.244470 5.283967 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615823 9.730645 9.748918 8.657717 7.388362 43 H 8.524041 9.739894 9.983908 9.069967 7.752917 31 32 33 34 35 31 C 0.000000 32 H 15.027340 0.000000 33 H 13.451854 4.168926 0.000000 34 H 10.058687 5.528146 6.131045 0.000000 35 H 9.979367 7.856328 7.020204 4.186050 0.000000 36 H 8.635679 6.863000 4.858760 3.969431 5.130712 37 H 6.626226 9.746395 9.768479 4.951865 7.500218 38 H 4.586265 11.770362 11.275439 6.808225 8.465808 39 H 2.674211 14.048074 13.162905 8.981772 9.871656 40 H 2.674195 13.215034 11.195868 8.583523 8.044052 41 H 4.599857 10.737655 8.880250 6.245852 6.217724 42 H 11.057537 5.194270 2.568163 4.799990 6.248255 43 H 11.346389 4.809664 3.514622 4.755882 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626610 2.240932 0.000000 39 H 8.338471 4.694437 2.459309 0.000000 40 H 6.546039 6.338464 4.959183 4.301992 0.000000 41 H 4.126847 4.792783 4.296608 4.958211 2.482293 42 H 2.485799 7.482417 8.850316 10.701494 8.920529 43 H 3.242055 6.968830 8.560792 10.613395 9.504272 41 42 43 41 H 0.000000 42 H 6.565296 0.000000 43 H 7.117643 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277840 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4058725885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000009 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. 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 4.00D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000088 -0.000000102 -0.000001023 2 9 0.000000332 0.000001478 -0.000000073 3 9 0.000000427 0.000001325 0.000001012 4 8 0.000000037 0.000000778 -0.000000717 5 1 0.000000127 0.000001284 -0.000000959 6 7 0.000000227 0.000002532 0.000000182 7 7 0.000000360 0.000001916 -0.000000491 8 7 0.000000100 0.000001630 0.000000090 9 7 0.000000112 -0.000000767 -0.000000073 10 7 -0.000000539 -0.000003756 0.000000551 11 6 0.000000263 0.000002481 -0.000000452 12 6 0.000000511 0.000001837 0.000000398 13 6 0.000000228 0.000000857 -0.000000019 14 6 0.000000207 0.000000970 -0.000000266 15 6 -0.000000052 0.000000615 0.000000250 16 6 0.000000050 0.000001095 -0.000000118 17 6 0.000000240 0.000001358 0.000000187 18 6 0.000000461 0.000001151 0.000000962 19 6 -0.000000100 0.000001205 0.000001117 20 6 0.000000281 0.000001202 0.000000621 21 6 -0.000000104 0.000000182 0.000000120 22 6 -0.000000005 -0.000000198 -0.000000270 23 6 -0.000000243 -0.000000873 -0.000001003 24 6 -0.000000268 -0.000001017 -0.000000537 25 6 -0.000000354 -0.000001574 -0.000000156 26 6 -0.000000274 -0.000002027 -0.000000553 27 6 -0.000000451 -0.000002667 -0.000000491 28 6 -0.000000413 -0.000002792 0.000000197 29 6 -0.000000238 -0.000002198 0.000000481 30 6 -0.000000261 -0.000001784 0.000000339 31 6 -0.000000507 -0.000003020 0.000000791 32 1 0.000000422 0.000002801 -0.000000708 33 1 0.000000284 0.000001919 0.000000833 34 1 0.000000118 0.000000961 -0.000000602 35 1 0.000000276 0.000001098 0.000000994 36 1 0.000000074 0.000000123 0.000000459 37 1 -0.000000243 -0.000001042 -0.000001413 38 1 -0.000000332 -0.000001905 -0.000001028 39 1 -0.000000489 -0.000002864 -0.000000654 40 1 -0.000000292 -0.000002372 0.000001110 41 1 -0.000000149 -0.000001436 0.000000704 42 1 0.000000105 0.000000838 0.000000489 43 1 0.000000162 0.000000760 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003756 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000069 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 235 DE= -2.27D-11 DEPred=-3.38D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00016 0.00226 0.00276 0.00336 Eigenvalues --- 0.00719 0.01055 0.01363 0.01479 0.01650 Eigenvalues --- 0.01716 0.01754 0.01841 0.01923 0.01994 Eigenvalues --- 0.02053 0.02076 0.02142 0.02160 0.02167 Eigenvalues --- 0.02203 0.02233 0.02259 0.02330 0.02379 Eigenvalues --- 0.02545 0.02619 0.02813 0.02952 0.03001 Eigenvalues --- 0.03227 0.03531 0.03675 0.04845 0.05323 Eigenvalues --- 0.05699 0.05965 0.06472 0.06592 0.07071 Eigenvalues --- 0.07356 0.07804 0.08887 0.09740 0.11995 Eigenvalues --- 0.12884 0.13388 0.13863 0.13868 0.14901 Eigenvalues --- 0.15038 0.15377 0.15648 0.15884 0.16002 Eigenvalues --- 0.16073 0.17086 0.17560 0.18613 0.19569 Eigenvalues --- 0.21549 0.21848 0.22182 0.22404 0.22619 Eigenvalues --- 0.23406 0.24116 0.24592 0.24799 0.24900 Eigenvalues --- 0.25531 0.25576 0.27461 0.27805 0.28617 Eigenvalues --- 0.29870 0.30331 0.30665 0.31661 0.32235 Eigenvalues --- 0.32672 0.33676 0.33852 0.34454 0.34650 Eigenvalues --- 0.34945 0.35071 0.35187 0.35418 0.35477 Eigenvalues --- 0.35506 0.35682 0.35858 0.35938 0.36057 Eigenvalues --- 0.36375 0.36757 0.37524 0.41542 0.42068 Eigenvalues --- 0.42478 0.42654 0.44131 0.45593 0.46231 Eigenvalues --- 0.46790 0.47597 0.47942 0.49018 0.49165 Eigenvalues --- 0.49460 0.50008 0.51438 0.52466 0.53342 Eigenvalues --- 0.54513 0.56282 0.56687 0.61520 0.62763 Eigenvalues --- 0.64045 0.66934 1.29194 Eigenvalue 1 is 2.69D-07 Eigenvector: D57 D53 D72 D68 D18 1 0.25763 0.21420 -0.21189 0.20932 -0.20279 D23 D41 D19 D25 D13 1 0.20085 0.19536 -0.17792 0.17313 0.16901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.20296824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.08307 0.33171 0.58522 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 -0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 -0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 -0.00000 0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54372 -0.00000 -0.00000 0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 0.00000 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D109 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.937744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647483 5.300810 7.297096 2 9 0 -1.111881 7.920041 3.842936 3 9 0 3.888189 9.620397 3.883485 4 8 0 3.115703 5.624548 4.903911 5 1 0 3.257682 5.387607 3.965792 6 7 0 5.256049 7.457567 0.950132 7 7 0 4.349645 6.053487 2.457982 8 7 0 4.951280 7.088913 3.082043 9 7 0 2.054265 7.542766 8.479322 10 7 0 -0.391447 9.413749 15.446302 11 6 0 4.555652 6.320510 1.180926 12 6 0 5.483209 7.915225 2.169674 13 6 0 4.939657 7.174062 4.534444 14 6 0 3.540003 6.927142 5.063336 15 6 0 2.419442 8.005256 4.927422 16 6 0 1.063669 7.508738 4.595414 17 6 0 0.117010 8.359225 4.155089 18 6 0 0.345135 9.790615 4.256533 19 6 0 1.632667 10.179553 4.202603 20 6 0 2.658399 9.344310 4.365206 21 6 0 3.075594 7.577942 6.296631 22 6 0 2.296458 6.917842 7.364898 23 6 0 1.009595 5.522442 8.872504 24 6 0 1.323944 6.765019 9.351266 25 6 0 0.953301 7.318420 10.667576 26 6 0 0.295435 6.536278 11.626458 27 6 0 -0.053640 7.070301 12.856474 28 6 0 0.257493 8.404905 13.144070 29 6 0 0.917690 9.195960 12.197702 30 6 0 1.261100 8.651209 10.969418 31 6 0 -0.102003 8.963676 14.419318 32 1 0 4.187650 5.673173 0.398180 33 1 0 6.010832 8.819159 2.437474 34 1 0 0.834829 6.457900 4.722881 35 1 0 -0.486485 10.426404 4.555197 36 1 0 3.702648 8.372137 6.689530 37 1 0 0.445866 4.733591 9.348510 38 1 0 0.055843 5.499317 11.418130 39 1 0 -0.562267 6.461552 13.595341 40 1 0 1.156352 10.228384 12.427239 41 1 0 1.771872 9.254437 10.228525 42 1 0 5.325955 8.149120 4.820214 43 1 0 5.585123 6.392309 4.943815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138646 0.000000 3 F 5.944101 5.281436 0.000000 4 O 2.826271 4.926198 4.195810 0.000000 5 H 3.701062 5.051871 4.280284 0.977940 0.000000 6 N 7.612969 7.009475 3.892742 4.855246 4.168022 7 N 5.593319 5.935519 3.868831 2.772935 1.977187 8 N 5.646154 6.166982 2.860225 2.972022 2.558071 9 N 2.567002 5.626979 5.366708 4.194017 5.144403 10 N 9.353238 11.721275 12.331128 11.738830 12.701499 11 C 6.848705 6.462642 4.317243 4.051967 3.210999 12 C 6.916532 6.804046 2.896351 4.281161 3.816787 13 C 4.688254 6.136431 2.741147 2.421633 2.518695 14 C 3.349070 4.910728 2.960896 1.379202 1.911668 15 C 3.677676 3.695080 2.419857 2.480545 2.911952 16 C 3.537636 2.338464 3.597758 2.802889 3.115978 17 C 4.644185 1.341826 3.985739 4.126906 4.327837 18 C 5.576691 2.406866 3.566703 5.044924 5.287149 19 C 5.777390 3.573136 2.345607 4.841415 5.065521 20 C 5.095863 4.064027 1.349320 3.786285 4.021712 21 C 2.868059 4.865450 3.264232 2.399380 3.203675 22 C 1.743720 5.002539 4.685899 2.898315 3.849610 23 C 1.714040 5.962021 7.068936 4.493978 5.398879 24 C 2.543266 6.132619 6.680207 4.928493 5.885571 25 C 3.989083 7.155602 7.741871 6.384749 7.345211 26 C 4.700829 8.029854 9.075974 7.346959 8.293381 27 C 6.077138 9.115141 10.126971 8.682061 9.635380 28 C 6.764214 9.413893 10.020869 9.154232 10.116621 29 C 6.302439 8.691906 8.839129 8.413419 9.367148 30 C 4.986022 7.546680 7.619145 7.027844 7.980489 31 C 8.197764 10.675621 11.285242 10.585196 11.547812 32 H 7.361123 6.708188 5.274240 4.631743 3.697869 33 H 7.418458 7.315517 2.690454 4.966954 4.657375 34 H 2.936979 2.588792 4.475375 2.435083 2.754801 35 H 6.192216 2.679606 4.498736 6.012918 6.305210 36 H 3.745116 5.611344 3.076762 3.328992 4.064992 37 H 2.444160 6.549151 8.099195 5.260826 6.108003 38 H 4.422177 8.037851 9.404311 7.198158 8.111818 39 H 6.774822 9.876166 11.140242 9.474649 10.415065 40 H 7.130258 9.174072 8.990457 9.035200 9.972202 41 H 4.923405 7.132488 6.698676 6.582818 7.508784 42 H 5.270576 6.515619 2.260373 3.356440 3.554398 43 H 4.715327 6.956706 3.797952 2.586327 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613868 6.142418 0.000000 10 N 15.679917 14.229046 13.668376 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412425 12 C 1.322247 2.198672 1.340954 7.190831 14.595410 13 C 3.609401 2.432179 1.454941 4.901377 12.349312 14 C 4.488275 2.864727 2.437908 3.775629 11.377412 15 C 4.915805 3.692319 3.264248 3.600451 10.978696 16 C 5.555785 4.181388 4.192859 4.008389 11.112524 17 C 6.123272 5.109970 5.112269 4.808176 11.351741 18 C 6.363370 5.765155 5.467650 5.079951 11.220317 19 C 5.578233 5.239284 4.671286 5.041897 11.450077 20 C 4.687251 4.162611 3.462749 4.531720 11.493348 21 C 5.775286 4.322313 3.753788 2.410081 9.955252 22 C 7.085176 5.388925 5.041845 1.300433 8.874878 23 C 9.194621 7.251484 7.177754 2.308167 7.766596 24 C 9.301620 7.561647 7.250216 1.377877 6.863511 25 C 10.628346 8.973998 8.577694 2.459860 5.388410 26 C 11.808489 10.036466 9.746247 3.743122 4.831443 27 C 13.042383 11.338053 10.981306 4.881182 3.508998 28 C 13.212689 11.681924 11.180692 5.072627 2.595989 29 C 12.179951 10.794238 10.188461 4.225068 3.509227 30 C 10.852211 9.419756 8.846970 2.838720 4.832688 31 C 14.573814 13.090451 12.553255 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564553 16.168055 33 H 2.153096 3.226284 2.128820 7.333998 14.511110 34 H 5.897470 4.200862 4.476125 4.095706 11.190734 35 H 7.401837 6.849005 6.548154 5.492681 10.938494 36 H 6.015828 4.868340 4.027370 2.570677 9.722532 37 H 10.054385 8.028759 8.069381 3.351701 7.732273 38 H 11.851408 9.951286 9.797064 4.099508 5.634626 39 H 13.955148 12.179250 11.887902 5.847128 3.488653 40 H 12.498358 11.270003 10.563638 4.858482 3.489133 41 H 10.072578 8.790468 8.116055 2.463590 5.650710 42 H 3.932006 3.305299 2.070184 4.945775 12.132671 43 H 4.146392 2.796528 2.086434 5.127409 12.455951 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058651 3.622932 1.516485 0.000000 15 C 4.630119 4.123100 2.682685 1.560916 0.000000 16 C 5.026387 5.057843 3.890887 2.586394 1.481512 17 C 5.718702 5.738911 4.980606 3.820033 2.454177 18 C 6.263341 5.854218 5.294640 4.365500 2.817862 19 C 5.706715 4.907816 4.480991 3.867424 2.423210 20 C 4.783573 3.852557 3.153213 2.665954 1.471819 21 C 5.471941 4.789796 2.596758 1.469773 1.577297 22 C 6.610770 6.175801 3.881188 2.616044 2.671869 23 C 8.507162 8.406340 6.082105 4.783922 4.869877 24 C 8.797499 8.378409 6.036760 4.829446 4.723208 25 C 10.196534 9.648347 7.316228 6.184791 5.964116 26 C 11.282958 10.874064 8.501308 7.331751 7.179581 27 C 12.574823 12.065583 9.705666 8.582993 8.358238 28 C 12.881603 12.164920 9.877414 8.846295 8.505707 29 C 11.952921 11.092591 8.887621 7.932417 7.518643 30 C 10.587767 9.787919 7.557951 6.561068 6.185848 31 C 14.280585 13.503615 11.239741 10.244320 9.867742 32 H 1.080353 3.137429 4.463951 4.873967 5.392514 33 H 3.152731 1.080371 2.872463 4.071839 4.445263 34 H 5.138954 5.500009 4.171092 2.766598 2.224217 35 H 7.325792 6.901738 6.326229 5.358698 3.800647 36 H 5.939824 4.879371 2.758617 2.181507 2.210485 37 H 9.279983 9.329164 7.023196 5.722593 5.843356 38 H 11.212626 10.992127 8.604740 7.386574 7.348171 39 H 13.428726 13.007952 10.624438 9.478423 9.295505 40 H 12.381692 11.370578 9.270302 8.414694 7.923696 41 H 9.910419 8.972881 6.839984 5.934794 5.484660 42 H 4.145069 2.665483 1.087028 2.177605 2.912046 43 H 3.901832 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635673 3.734946 4.063660 3.638046 2.650379 22 C 3.088522 4.138895 4.660732 4.591240 3.875164 23 C 4.716120 5.576562 6.321866 6.624566 6.135223 24 C 4.820683 5.567624 6.005714 6.185716 5.770121 25 C 6.076147 6.647943 6.898050 7.102359 6.836041 26 C 7.139429 7.692615 8.056611 8.377068 8.135995 27 C 8.347797 8.797985 9.028738 9.348827 9.199342 28 C 8.633224 8.990195 8.995343 9.219019 9.149606 29 C 7.788633 8.125566 7.983959 8.087042 8.024965 30 C 6.478591 6.915871 6.870230 6.947206 6.785900 31 C 9.999236 10.284343 10.206173 10.434016 10.433114 32 H 5.544847 6.156245 6.826795 6.427211 5.617219 33 H 5.554128 6.156207 6.029331 4.912706 3.902659 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390940 4.382288 3.706262 2.727280 37 H 5.538505 6.342317 7.177177 7.585998 7.140542 38 H 7.183519 7.806060 8.353886 8.743844 8.443992 39 H 9.205376 9.653027 9.955871 10.337542 10.192073 40 H 8.291113 8.544147 8.222540 8.238562 8.248279 41 H 5.939777 6.358191 6.163421 6.098111 5.930642 42 H 4.315982 5.255439 5.274544 4.259634 2.958271 43 H 4.670261 5.864393 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020291 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422140 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705485 4.230378 32 H 6.297343 7.325365 9.051900 9.463122 10.891664 33 H 5.004931 6.456864 8.791492 8.601566 9.775757 34 H 2.958413 3.054204 4.257346 4.664279 6.007822 35 H 4.882084 5.286700 6.702704 6.299656 7.006692 36 H 1.085501 2.132714 4.487613 3.914831 4.949150 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298359 4.843682 2.718528 2.735326 2.162844 39 H 8.231131 6.870147 5.065360 4.654251 3.406313 40 H 6.949295 6.155227 5.899456 4.635148 3.406690 41 H 4.468794 3.732991 4.043222 2.677204 2.147321 42 H 2.751395 4.143587 6.476994 6.201795 7.348593 43 H 3.087648 4.117420 6.093170 6.141839 7.421112 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915054 13.234409 13.614926 12.740933 11.365934 33 H 11.059599 12.181621 12.161567 11.015630 9.766382 34 H 6.925061 8.204861 8.662596 7.960953 6.634118 35 H 8.108465 8.964484 8.854869 7.867247 6.880959 36 H 6.273176 7.337280 7.316506 6.226928 4.935228 37 H 2.908842 4.244471 5.283968 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615819 9.730640 9.748913 8.657713 7.388358 43 H 8.524039 9.739892 9.983906 9.069965 7.752915 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451848 4.168926 0.000000 34 H 10.058700 5.528132 6.131039 0.000000 35 H 9.979392 7.856306 7.020194 4.186050 0.000000 36 H 8.635677 6.862996 4.858757 3.969433 5.130714 37 H 6.626227 9.746392 9.768476 4.951866 7.500216 38 H 4.586265 11.770359 11.275435 6.808235 8.465823 39 H 2.674212 14.048070 13.162900 8.981783 9.871676 40 H 2.674195 13.215028 11.195861 8.583534 8.044077 41 H 4.599858 10.737649 8.880244 6.245861 6.217743 42 H 11.057532 5.194270 2.568163 4.799990 6.248257 43 H 11.346387 4.809665 3.514623 4.755881 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626609 2.240934 0.000000 39 H 8.338469 4.694439 2.459309 0.000000 40 H 6.546036 6.338464 4.959183 4.301992 0.000000 41 H 4.126844 4.792783 4.296608 4.958211 2.482294 42 H 2.485800 7.482417 8.850312 10.701490 8.920524 43 H 3.242059 6.968834 8.560790 10.613392 9.504269 41 42 43 41 H 0.000000 42 H 6.565292 0.000000 43 H 7.117642 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277841 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4061620024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2218 164. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000000137 -0.000001003 2 9 0.000000169 0.000001460 -0.000000033 3 9 0.000000311 0.000001279 0.000000933 4 8 0.000000043 0.000000826 -0.000000795 5 1 0.000000130 0.000001278 -0.000000897 6 7 0.000000413 0.000002497 0.000000142 7 7 0.000000258 0.000001949 -0.000000518 8 7 0.000000225 0.000001625 -0.000000036 9 7 -0.000000146 -0.000000682 -0.000000112 10 7 -0.000000543 -0.000003678 0.000000575 11 6 0.000000373 0.000002415 -0.000000427 12 6 0.000000312 0.000001975 0.000000396 13 6 0.000000179 0.000000963 -0.000000046 14 6 0.000000127 0.000000817 -0.000000192 15 6 0.000000026 0.000000738 0.000000200 16 6 0.000000146 0.000001053 -0.000000173 17 6 0.000000366 0.000001229 0.000000207 18 6 0.000000217 0.000001200 0.000000926 19 6 0.000000200 0.000001350 0.000001088 20 6 0.000000255 0.000001036 0.000000810 21 6 -0.000000001 0.000000204 0.000000128 22 6 -0.000000054 -0.000000172 -0.000000294 23 6 -0.000000196 -0.000000871 -0.000000962 24 6 -0.000000202 -0.000001020 -0.000000381 25 6 -0.000000268 -0.000001618 -0.000000173 26 6 -0.000000308 -0.000002020 -0.000000610 27 6 -0.000000468 -0.000002752 -0.000000460 28 6 -0.000000385 -0.000002720 0.000000151 29 6 -0.000000216 -0.000002178 0.000000468 30 6 -0.000000256 -0.000001789 0.000000373 31 6 -0.000000524 -0.000003122 0.000000728 32 1 0.000000393 0.000002792 -0.000000706 33 1 0.000000336 0.000001847 0.000000807 34 1 0.000000129 0.000001058 -0.000000595 35 1 0.000000253 0.000001115 0.000001064 36 1 0.000000060 0.000000055 0.000000444 37 1 -0.000000238 -0.000001039 -0.000001361 38 1 -0.000000367 -0.000001894 -0.000001048 39 1 -0.000000514 -0.000002852 -0.000000659 40 1 -0.000000299 -0.000002376 0.000001114 41 1 -0.000000165 -0.000001451 0.000000730 42 1 0.000000145 0.000000827 0.000000466 43 1 0.000000096 0.000000781 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000045 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 236 DE= 2.55D-11 DEPred=-6.94D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00016 0.00143 0.00265 0.00373 Eigenvalues --- 0.00619 0.00965 0.01320 0.01537 0.01576 Eigenvalues --- 0.01686 0.01797 0.01836 0.01879 0.01984 Eigenvalues --- 0.02026 0.02064 0.02099 0.02142 0.02155 Eigenvalues --- 0.02185 0.02202 0.02245 0.02320 0.02368 Eigenvalues --- 0.02485 0.02657 0.02804 0.02834 0.03122 Eigenvalues --- 0.03159 0.03672 0.03758 0.04574 0.05235 Eigenvalues --- 0.05495 0.05839 0.06365 0.06639 0.07025 Eigenvalues --- 0.07354 0.07744 0.08767 0.09891 0.11669 Eigenvalues --- 0.12321 0.12997 0.13881 0.13928 0.14920 Eigenvalues --- 0.15114 0.15291 0.15591 0.15793 0.16003 Eigenvalues --- 0.16081 0.17225 0.17687 0.18902 0.19800 Eigenvalues --- 0.21732 0.21944 0.22249 0.22445 0.22716 Eigenvalues --- 0.23196 0.24277 0.24301 0.24743 0.25000 Eigenvalues --- 0.25545 0.25843 0.27334 0.27684 0.28781 Eigenvalues --- 0.29090 0.30335 0.30936 0.31528 0.32155 Eigenvalues --- 0.32870 0.33785 0.33921 0.34461 0.34770 Eigenvalues --- 0.35021 0.35114 0.35168 0.35357 0.35427 Eigenvalues --- 0.35487 0.35550 0.35819 0.35951 0.36125 Eigenvalues --- 0.36474 0.36808 0.37943 0.41988 0.42232 Eigenvalues --- 0.42488 0.42919 0.43821 0.45540 0.46219 Eigenvalues --- 0.46656 0.47137 0.47977 0.48743 0.49070 Eigenvalues --- 0.49511 0.50034 0.50963 0.52419 0.52680 Eigenvalues --- 0.54985 0.56025 0.56521 0.61434 0.62342 Eigenvalues --- 0.63905 0.67117 1.29185 Eigenvalue 1 is 9.01D-07 Eigenvector: D25 D24 D23 D19 D18 1 0.30984 0.26490 0.26297 -0.25427 -0.21664 D72 D13 D85 D86 D87 1 -0.20781 0.18467 0.17669 0.17026 0.16725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.88123759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.01064 0.15131 -0.16195 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23906 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60632 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53403 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 -0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 -0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78134 0.00000 -0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 -0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 -0.00000 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0.00000 0.01172 D91 0.00481 0.00000 -0.00000 0.00001 0.00001 0.00481 D92 -3.13119 -0.00000 -0.00000 -0.00000 -0.00000 -3.13119 D93 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D94 -0.00393 -0.00000 0.00000 -0.00001 -0.00001 -0.00394 D95 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D96 3.13896 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D97 -0.00245 -0.00000 0.00000 -0.00001 -0.00001 -0.00246 D98 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D99 3.13362 0.00000 0.00000 0.00000 0.00000 3.13363 D100 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D104 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D105 0.00208 0.00000 -0.00000 0.00001 0.00001 0.00208 D106 -3.14067 -0.00000 -0.00000 0.00001 0.00001 -3.14067 D107 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D108 -0.00064 0.00000 -0.00000 0.00001 0.00001 -0.00063 D109 0.00033 -0.00000 0.00000 -0.00001 -0.00001 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.287422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647561 5.300779 7.297116 2 9 0 -1.111888 7.920100 3.843042 3 9 0 3.888191 9.620389 3.883458 4 8 0 3.115710 5.624544 4.903902 5 1 0 3.257678 5.387608 3.965780 6 7 0 5.256000 7.457553 0.950098 7 7 0 4.349631 6.053471 2.457966 8 7 0 4.951275 7.088899 3.082015 9 7 0 2.054286 7.542759 8.479319 10 7 0 -0.391570 9.413777 15.446239 11 6 0 4.555613 6.320494 1.180905 12 6 0 5.483182 7.915213 2.169635 13 6 0 4.939668 7.174055 4.534416 14 6 0 3.540020 6.927137 5.063327 15 6 0 2.419463 8.005255 4.927436 16 6 0 1.063678 7.508755 4.595452 17 6 0 0.117017 8.359261 4.155172 18 6 0 0.345158 9.790648 4.256641 19 6 0 1.632693 10.179574 4.202681 20 6 0 2.658418 9.344312 4.365229 21 6 0 3.075632 7.577928 6.296636 22 6 0 2.296496 6.917828 7.364903 23 6 0 1.009660 5.522414 8.872518 24 6 0 1.323978 6.765005 9.351267 25 6 0 0.953311 7.318413 10.667567 26 6 0 0.295447 6.536271 11.626450 27 6 0 -0.053660 7.070304 12.856451 28 6 0 0.257444 8.404918 13.144035 29 6 0 0.917645 9.195973 12.197667 30 6 0 1.261082 8.651213 10.969395 31 6 0 -0.102090 8.963700 14.419267 32 1 0 4.187594 5.673155 0.398169 33 1 0 6.010813 8.819145 2.437427 34 1 0 0.834833 6.457917 4.722906 35 1 0 -0.486452 10.426439 4.555334 36 1 0 3.702696 8.372117 6.689533 37 1 0 0.445948 4.733555 9.348531 38 1 0 0.055876 5.499303 11.418131 39 1 0 -0.562292 6.461556 13.595316 40 1 0 1.156289 10.228403 12.427196 41 1 0 1.771857 9.254439 10.228504 42 1 0 5.325967 8.149116 4.820176 43 1 0 5.585139 6.392307 4.943789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138680 0.000000 3 F 5.944116 5.281421 0.000000 4 O 2.826263 4.926214 4.195809 0.000000 5 H 3.701056 5.051899 4.280276 0.977939 0.000000 6 N 7.612960 7.009499 3.892731 4.855237 4.168010 7 N 5.593309 5.935564 3.868831 2.772930 1.977179 8 N 5.646147 6.167009 2.860227 2.972020 2.558066 9 N 2.567003 5.626910 5.366721 4.194017 5.144401 10 N 9.353235 11.721097 12.331138 11.738832 12.701495 11 C 6.848695 6.462684 4.317238 4.051959 3.210987 12 C 6.916525 6.804062 2.896344 4.281156 3.816778 13 C 4.688246 6.136442 2.741149 2.421637 2.518696 14 C 3.349068 4.910735 2.960899 1.379204 1.911668 15 C 3.677691 3.695078 2.419858 2.480544 2.911952 16 C 3.537664 2.338464 3.597751 2.802896 3.115989 17 C 4.644211 1.341826 3.985728 4.126916 4.327857 18 C 5.576708 2.406865 3.566699 5.044931 5.287167 19 C 5.777403 3.573134 2.345606 4.841420 5.065534 20 C 5.095877 4.064021 1.349320 3.786286 4.021714 21 C 2.868058 4.865442 3.264249 2.399380 3.203675 22 C 1.743720 5.002513 4.685914 2.898314 3.849608 23 C 1.714039 5.962004 7.068951 4.493973 5.398873 24 C 2.543265 6.132555 6.680221 4.928490 5.885566 25 C 3.989081 7.155502 7.741883 6.384748 7.345207 26 C 4.700828 8.029758 9.075986 7.346958 8.293377 27 C 6.077136 9.115018 10.126981 8.682061 9.635375 28 C 6.764212 9.413745 10.020878 9.154232 10.116616 29 C 6.302437 8.691756 8.839138 8.413419 9.367143 30 C 4.986021 7.546550 7.619155 7.027843 7.980485 31 C 8.197762 10.675455 11.285250 10.585196 11.547808 32 H 7.361108 6.708235 5.274233 4.631730 3.697855 33 H 7.418453 7.315525 2.690450 4.966950 4.657366 34 H 2.937015 2.588795 4.475366 2.435092 2.754810 35 H 6.192235 2.679602 4.498737 6.012925 6.305228 36 H 3.745111 5.611332 3.076792 3.328992 4.064992 37 H 2.444160 6.549147 8.099211 5.260820 6.107996 38 H 4.422175 8.037780 9.404323 7.198156 8.111815 39 H 6.774819 9.876044 11.140252 9.474649 10.415061 40 H 7.130256 9.173909 8.990464 9.035199 9.972196 41 H 4.923404 7.132361 6.698687 6.582816 7.508778 42 H 5.270572 6.515613 2.260372 3.356443 3.554397 43 H 4.715305 6.956721 3.797952 2.586335 2.717167 6 7 8 9 10 6 N 0.000000 7 N 2.250915 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613870 6.142428 0.000000 10 N 15.679922 14.229050 13.668397 7.617145 0.000000 11 C 1.355256 1.320838 2.088352 7.811364 15.412422 12 C 1.322246 2.198672 1.340953 7.190839 14.595431 13 C 3.609400 2.432180 1.454941 4.901391 12.349346 14 C 4.488272 2.864728 2.437910 3.775632 11.377418 15 C 4.915805 3.692328 3.264254 3.600435 10.978664 16 C 5.555789 4.181409 4.192872 4.008352 11.112445 17 C 6.123293 5.110009 5.112292 4.808112 11.351602 18 C 6.363406 5.765200 5.467678 5.079876 11.220156 19 C 5.578266 5.239323 4.671311 5.041841 11.449964 20 C 4.687260 4.162630 3.462761 4.531701 11.493304 21 C 5.775289 4.322317 3.753794 2.410082 9.955254 22 C 7.085174 5.388924 5.041849 1.300434 8.874878 23 C 9.194613 7.251476 7.177752 2.308169 7.766593 24 C 9.301616 7.561644 7.250222 1.377877 6.863511 25 C 10.628344 8.973997 8.577703 2.459859 5.388410 26 C 11.808486 10.036463 9.746256 3.743122 4.831441 27 C 13.042381 11.338052 10.981317 4.881182 3.508996 28 C 13.212690 11.681925 11.180707 5.072626 2.595989 29 C 12.179953 10.794240 10.188476 4.225066 3.509231 30 C 10.852212 9.419757 8.846983 2.838718 4.832690 31 C 14.573817 13.090454 12.553273 6.477037 1.158032 32 H 2.151789 2.100871 3.128989 8.564544 16.168037 33 H 2.153096 3.226283 2.128818 7.334012 14.511143 34 H 5.897463 4.200873 4.476132 4.095679 11.190668 35 H 7.401875 6.849050 6.548184 5.492597 10.938295 36 H 6.015837 4.868347 4.027379 2.570686 9.722550 37 H 10.054375 8.028749 8.069377 3.351702 7.732268 38 H 11.851403 9.951280 9.797070 4.099508 5.634622 39 H 13.955145 12.179248 11.887913 5.847128 3.488649 40 H 12.498361 11.270006 10.563655 4.858479 3.489140 41 H 10.072580 8.790470 8.116068 2.463587 5.650713 42 H 3.932004 3.305299 2.070183 4.945795 12.132716 43 H 4.146402 2.796535 2.086439 5.127420 12.455993 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622930 1.516487 0.000000 15 C 4.630124 4.123099 2.682684 1.560914 0.000000 16 C 5.026401 5.057847 3.890893 2.586398 1.481512 17 C 5.718738 5.738925 4.980613 3.820036 2.454174 18 C 6.263390 5.854242 5.294643 4.365499 2.817860 19 C 5.706758 4.907838 4.480991 3.867422 2.423208 20 C 4.783591 3.852564 3.153211 2.665952 1.471819 21 C 5.471945 4.789800 2.596760 1.469774 1.577299 22 C 6.610767 6.175804 3.881195 2.616045 2.671865 23 C 8.507151 8.406338 6.082106 4.783922 4.869879 24 C 8.797492 8.378412 6.036771 4.829447 4.723197 25 C 10.196528 9.648355 7.316244 6.184793 5.964097 26 C 11.282951 10.874071 8.501324 7.331754 7.179565 27 C 12.574816 12.065593 9.705688 8.582996 8.358215 28 C 12.881598 12.164933 9.877439 8.846298 8.505678 29 C 11.952917 11.092606 8.887646 7.932420 7.518612 30 C 10.587763 9.787931 7.557973 6.561070 6.185821 31 C 14.280580 13.503632 11.239771 10.244324 9.867710 32 H 1.080353 3.137430 4.463951 4.873964 5.392517 33 H 3.152730 1.080370 2.872461 4.071838 4.445262 34 H 5.138955 5.500005 4.171098 2.766603 2.224217 35 H 7.325842 6.901764 6.326232 5.358698 3.800649 36 H 5.939832 4.879381 2.758619 2.181508 2.210489 37 H 9.279970 9.329160 7.023195 5.722592 5.843361 38 H 11.212617 10.992131 8.604752 7.386576 7.348160 39 H 13.428717 13.007961 10.624459 9.478426 9.295483 40 H 12.381689 11.370594 9.270328 8.414696 7.923661 41 H 9.910417 8.972894 6.840005 5.934795 5.484631 42 H 4.145069 2.665482 1.087028 2.177605 2.912038 43 H 3.901843 3.166317 1.093320 2.117273 3.552938 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416216 1.453001 0.000000 19 C 2.758862 2.369191 1.346076 0.000000 20 C 2.442431 2.733709 2.358428 1.332740 0.000000 21 C 2.635672 3.734937 4.063643 3.638032 2.650380 22 C 3.088510 4.138868 4.660698 4.591216 3.875159 23 C 4.716117 5.576547 6.321844 6.624551 6.135224 24 C 4.820653 5.567568 6.005649 6.185671 5.770107 25 C 6.076100 6.647860 6.897954 7.102291 6.836017 26 C 7.139386 7.692538 8.056521 8.377006 8.135974 27 C 8.347742 8.797887 9.028625 9.348747 9.199312 28 C 8.633157 8.990076 8.995205 9.218922 9.149567 29 C 7.788563 8.125443 7.983814 8.086938 8.024923 30 C 6.478528 6.915762 6.870101 6.947114 6.785864 31 C 9.999161 10.284212 10.206020 10.433908 10.433071 32 H 5.544859 6.156284 6.826850 6.427258 5.617236 33 H 5.554128 6.156214 6.029346 4.912721 3.902662 34 H 1.082993 2.110140 3.400630 3.841607 3.432881 35 H 3.304148 2.190326 1.088587 2.162424 3.331268 36 H 3.477785 4.390928 4.382266 3.706244 2.727283 37 H 5.538509 6.342312 7.177165 7.585991 7.140547 38 H 7.183488 7.806003 8.353817 8.743797 8.443977 39 H 9.205322 9.652931 9.955760 10.337465 10.192044 40 H 8.291036 8.544014 8.222380 8.238446 8.248232 41 H 5.939714 6.358082 6.163290 6.098015 5.930604 42 H 4.315978 5.255430 5.274529 4.259616 2.958257 43 H 4.670268 5.864399 6.283175 5.523989 4.196994 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613850 2.216932 1.368221 0.000000 25 C 4.865865 3.587786 2.539880 1.475229 0.000000 26 C 6.100935 4.723406 3.020289 2.507320 1.401424 27 C 7.285694 5.975248 4.404355 3.778546 2.422140 28 C 7.450703 6.306151 5.207737 4.267540 2.792421 29 C 6.488232 5.517861 4.955817 3.765197 2.422336 30 C 5.126326 4.131473 3.774850 2.485976 1.400778 31 C 8.831502 7.726763 6.621546 5.705485 4.230378 32 H 6.297343 7.325356 9.051883 9.463107 10.891648 33 H 5.004937 6.456870 8.791494 8.601576 9.775773 34 H 2.958417 3.054198 4.257348 4.664257 6.007786 35 H 4.882068 5.286665 6.702678 6.299582 7.006578 36 H 1.085501 2.132717 4.487614 3.914836 4.949158 37 H 4.931508 3.482866 1.080119 2.213082 2.945975 38 H 6.298359 4.843681 2.718526 2.735326 2.162844 39 H 8.231131 6.870145 5.065357 4.654250 3.406313 40 H 6.949293 6.155225 5.899456 4.635148 3.406690 41 H 4.468793 3.732989 4.043223 2.677204 2.147321 42 H 2.751398 4.143597 6.477001 6.201812 7.348617 43 H 3.087639 4.117419 6.093163 6.141845 7.421128 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400245 0.000000 29 C 2.790598 2.428148 1.399016 0.000000 30 C 2.416020 2.790842 2.407698 1.386854 0.000000 31 C 3.721596 2.455543 1.437957 2.455467 3.722567 32 H 11.915036 13.234389 13.614908 12.740917 11.365920 33 H 11.059614 12.181640 12.161591 11.015655 9.766403 34 H 6.925027 8.204816 8.662541 7.960896 6.634068 35 H 8.108358 8.964347 8.854701 7.867071 6.880806 36 H 6.273183 7.337289 7.316518 6.226941 4.935241 37 H 2.908840 4.244468 5.283966 5.315379 4.317371 38 H 1.084478 2.132793 3.385553 3.875009 3.404177 39 H 2.148891 1.084067 2.156914 3.408911 3.874887 40 H 3.874802 3.409081 2.155662 1.084226 2.150278 41 H 3.394478 3.874154 3.393443 2.147254 1.083371 42 H 8.615844 9.730670 9.748948 8.657747 7.388389 43 H 8.524055 9.739915 9.983935 9.069993 7.752938 31 32 33 34 35 31 C 0.000000 32 H 15.027318 0.000000 33 H 13.451876 4.168927 0.000000 34 H 10.058638 5.528129 6.131034 0.000000 35 H 9.979205 7.856363 7.020212 4.186053 0.000000 36 H 8.635691 6.863001 4.858769 3.969436 5.130693 37 H 6.626224 9.746371 9.768476 4.951875 7.500203 38 H 4.586264 11.770339 11.275445 6.808212 8.465741 39 H 2.674211 14.048049 13.162918 8.981739 9.871541 40 H 2.674199 13.215014 11.195888 8.583472 8.043882 41 H 4.599859 10.737638 8.880265 6.245812 6.217589 42 H 11.057572 5.194269 2.568160 4.799989 6.248243 43 H 11.346423 4.809675 3.514625 4.755891 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626613 2.240931 0.000000 39 H 8.338477 4.694435 2.459308 0.000000 40 H 6.546050 6.338464 4.959185 4.301995 0.000000 41 H 4.126857 4.792784 4.296609 4.958212 2.482293 42 H 2.485806 7.482422 8.850332 10.701520 8.920561 43 H 3.242045 6.968823 8.560800 10.613416 9.504300 41 42 43 41 H 0.000000 42 H 6.565321 0.000000 43 H 7.117663 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277860 0.0637788 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4073653313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000031 -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 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3321 2643. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000373 -0.000000255 -0.000001606 2 9 0.000000173 0.000001234 -0.000000116 3 9 0.000000534 0.000001349 0.000000901 4 8 0.000000492 0.000002033 -0.000000297 5 1 0.000000247 0.000000862 -0.000001589 6 7 0.000000712 0.000002543 -0.000000452 7 7 0.000000186 0.000001893 -0.000000915 8 7 -0.000000171 0.000000931 0.000000532 9 7 -0.000000386 -0.000001469 -0.000000327 10 7 -0.000000249 -0.000003691 0.000000400 11 6 -0.000000119 0.000002408 0.000000636 12 6 0.000000751 0.000001832 0.000000496 13 6 -0.000000845 0.000001011 0.000000930 14 6 -0.000000419 -0.000000045 -0.000000211 15 6 0.000001367 0.000000980 0.000000414 16 6 0.000000558 0.000001159 0.000000167 17 6 -0.000000797 0.000002135 0.000000337 18 6 0.000000252 0.000000750 -0.000000076 19 6 -0.000000684 0.000001289 0.000000795 20 6 0.000000626 0.000001302 0.000001584 21 6 -0.000000071 0.000000501 -0.000001051 22 6 0.000001038 -0.000000154 0.000000045 23 6 0.000000319 -0.000000090 -0.000000746 24 6 -0.000000564 -0.000000967 -0.000000054 25 6 -0.000000288 -0.000001365 0.000000090 26 6 -0.000000345 -0.000001098 -0.000001317 27 6 -0.000000204 -0.000001374 -0.000000073 28 6 -0.000000200 -0.000003008 -0.000000306 29 6 -0.000000915 -0.000002859 0.000001254 30 6 0.000000127 -0.000002858 0.000000534 31 6 -0.000000715 -0.000003267 0.000000675 32 1 0.000000626 0.000002903 -0.000000969 33 1 0.000000285 0.000002373 0.000000670 34 1 -0.000000021 0.000000535 -0.000000565 35 1 0.000000665 0.000001037 0.000001434 36 1 -0.000000273 0.000000112 0.000000500 37 1 -0.000000374 -0.000001102 -0.000001379 38 1 -0.000000399 -0.000002323 -0.000001130 39 1 -0.000000373 -0.000002830 -0.000000513 40 1 -0.000000457 -0.000002403 0.000001179 41 1 -0.000000383 -0.000001342 0.000000549 42 1 0.000000240 0.000000796 0.000000529 43 1 0.000000431 0.000000532 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001123 RMS 0.000000270 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 143 145 146 151 153 155 157 169 171 173 178 179 180 181 185 187 188 190 192 194 197 158 198 199 200 201 204 205 206 207 208 209 211 213 214 217 218 219 225 226 227 229 237 DE= 5.68D-11 DEPred=-2.29D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00017 0.00193 0.00290 0.00485 Eigenvalues --- 0.00543 0.00980 0.01370 0.01520 0.01613 Eigenvalues --- 0.01688 0.01778 0.01846 0.01868 0.01944 Eigenvalues --- 0.01990 0.02074 0.02096 0.02141 0.02151 Eigenvalues --- 0.02182 0.02193 0.02213 0.02302 0.02315 Eigenvalues --- 0.02429 0.02528 0.02723 0.02798 0.03080 Eigenvalues --- 0.03176 0.03593 0.03710 0.04952 0.05315 Eigenvalues --- 0.05590 0.05894 0.06284 0.06464 0.06917 Eigenvalues --- 0.07309 0.07456 0.08804 0.09700 0.10858 Eigenvalues --- 0.12572 0.12877 0.13643 0.13864 0.14951 Eigenvalues --- 0.15085 0.15140 0.15366 0.15825 0.16002 Eigenvalues --- 0.16069 0.17397 0.17530 0.18772 0.20012 Eigenvalues --- 0.21662 0.21900 0.22038 0.22222 0.22490 Eigenvalues --- 0.22575 0.23612 0.24312 0.24759 0.24901 Eigenvalues --- 0.25094 0.25706 0.26394 0.27632 0.28748 Eigenvalues --- 0.29233 0.29934 0.30817 0.31414 0.31782 Eigenvalues --- 0.32056 0.33298 0.33904 0.34163 0.34472 Eigenvalues --- 0.34659 0.35040 0.35192 0.35273 0.35420 Eigenvalues --- 0.35477 0.35503 0.35695 0.35951 0.35987 Eigenvalues --- 0.36161 0.36447 0.36917 0.40664 0.41783 Eigenvalues --- 0.42212 0.42527 0.43845 0.44967 0.45592 Eigenvalues --- 0.46358 0.47276 0.47657 0.48842 0.49038 Eigenvalues --- 0.49423 0.50130 0.50752 0.52406 0.52589 Eigenvalues --- 0.54456 0.55570 0.56029 0.61281 0.62272 Eigenvalues --- 0.63584 0.66656 1.29058 Eigenvalue 1 is 4.02D-07 Eigenvector: D76 D78 D80 D75 D77 1 -0.33829 -0.32670 -0.30271 -0.25790 -0.24631 D79 D72 D86 D85 D88 1 -0.22233 0.20944 -0.20845 -0.17500 -0.16889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.88344799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04016 0.34239 0.46512 0.15233 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.29515 R2 3.23906 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60632 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53403 0.00000 0.00000 -0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 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0.00033 0.00000 0.00001 0.00000 0.00001 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.035903D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647494 5.300806 7.297098 2 9 0 -1.111883 7.920049 3.842954 3 9 0 3.888190 9.620397 3.883482 4 8 0 3.115704 5.624547 4.903909 5 1 0 3.257682 5.387607 3.965790 6 7 0 5.256042 7.457566 0.950126 7 7 0 4.349645 6.053483 2.457979 8 7 0 4.951279 7.088911 3.082039 9 7 0 2.054269 7.542764 8.479322 10 7 0 -0.391463 9.413754 15.446292 11 6 0 4.555649 6.320507 1.180923 12 6 0 5.483204 7.915225 2.169668 13 6 0 4.939658 7.174061 4.534440 14 6 0 3.540006 6.927141 5.063334 15 6 0 2.419445 8.005256 4.927424 16 6 0 1.063670 7.508740 4.595420 17 6 0 0.117011 8.359230 4.155102 18 6 0 0.345138 9.790619 4.256549 19 6 0 1.632670 10.179556 4.202614 20 6 0 2.658401 9.344310 4.365210 21 6 0 3.075600 7.577939 6.296631 22 6 0 2.296464 6.917840 7.364899 23 6 0 1.009604 5.522438 8.872505 24 6 0 1.323949 6.765017 9.351266 25 6 0 0.953302 7.318419 10.667575 26 6 0 0.295435 6.536278 11.626456 27 6 0 -0.053644 7.070302 12.856470 28 6 0 0.257486 8.404907 13.144065 29 6 0 0.917685 9.195962 12.197697 30 6 0 1.261099 8.651209 10.969415 31 6 0 -0.102015 8.963680 14.419311 32 1 0 4.187646 5.673168 0.398178 33 1 0 6.010825 8.819160 2.437467 34 1 0 0.834830 6.457902 4.722885 35 1 0 -0.486480 10.426409 4.555220 36 1 0 3.702655 8.372134 6.689530 37 1 0 0.445876 4.733586 9.348512 38 1 0 0.055845 5.499316 11.418129 39 1 0 -0.562273 6.461554 13.595336 40 1 0 1.156345 10.228387 12.427234 41 1 0 1.771872 9.254437 10.228523 42 1 0 5.325957 8.149119 4.820209 43 1 0 5.585126 6.392308 4.943810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138648 0.000000 3 F 5.944103 5.281435 0.000000 4 O 2.826270 4.926200 4.195810 0.000000 5 H 3.701062 5.051876 4.280284 0.977940 0.000000 6 N 7.612968 7.009480 3.892741 4.855245 4.168021 7 N 5.593319 5.935529 3.868833 2.772935 1.977186 8 N 5.646153 6.166986 2.860225 2.972021 2.558070 9 N 2.567002 5.626968 5.366709 4.194017 5.144403 10 N 9.353238 11.721246 12.331128 11.738831 12.701499 11 C 6.848705 6.462652 4.317244 4.051966 3.210998 12 C 6.916531 6.804049 2.896349 4.281160 3.816786 13 C 4.688253 6.136432 2.741148 2.421634 2.518695 14 C 3.349070 4.910729 2.960897 1.379202 1.911668 15 C 3.677678 3.695080 2.419857 2.480545 2.911953 16 C 3.537639 2.338464 3.597757 2.802890 3.115980 17 C 4.644187 1.341826 3.985738 4.126907 4.327840 18 C 5.576692 2.406866 3.566703 5.044925 5.287152 19 C 5.777392 3.573136 2.345607 4.841416 5.065523 20 C 5.095864 4.064027 1.349320 3.786286 4.021713 21 C 2.868059 4.865448 3.264234 2.399380 3.203675 22 C 1.743720 5.002534 4.685901 2.898315 3.849610 23 C 1.714040 5.962015 7.068938 4.493978 5.398879 24 C 2.543266 6.132608 6.680209 4.928493 5.885571 25 C 3.989083 7.155585 7.741872 6.384749 7.345211 26 C 4.700829 8.029836 9.075975 7.346959 8.293381 27 C 6.077138 9.115120 10.126972 8.682062 9.635380 28 C 6.764214 9.413869 10.020870 9.154233 10.116621 29 C 6.302439 8.691883 8.839130 8.413419 9.367147 30 C 4.986022 7.546660 7.619146 7.027845 7.980489 31 C 8.197765 10.675594 11.285243 10.585197 11.547812 32 H 7.361123 6.708201 5.274242 4.631743 3.697869 33 H 7.418456 7.315516 2.690450 4.966953 4.657374 34 H 2.936983 2.588792 4.475374 2.435084 2.754803 35 H 6.192217 2.679606 4.498736 6.012918 6.305212 36 H 3.745115 5.611342 3.076766 3.328992 4.064993 37 H 2.444160 6.549147 8.099197 5.260825 6.108002 38 H 4.422177 8.037836 9.404312 7.198158 8.111819 39 H 6.774821 9.876145 11.140243 9.474650 10.415065 40 H 7.130258 9.174047 8.990458 9.035200 9.972202 41 H 4.923405 7.132470 6.698677 6.582818 7.508784 42 H 5.270575 6.515618 2.260374 3.356440 3.554398 43 H 4.715325 6.956709 3.797952 2.586328 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182139 6.613870 6.142420 0.000000 10 N 15.679918 14.229048 13.668378 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811366 15.412426 12 C 1.322247 2.198672 1.340954 7.190831 14.595412 13 C 3.609401 2.432179 1.454941 4.901378 12.349317 14 C 4.488274 2.864728 2.437908 3.775630 11.377413 15 C 4.915805 3.692322 3.264249 3.600449 10.978691 16 C 5.555786 4.181394 4.192861 4.008384 11.112512 17 C 6.123276 5.109979 5.112272 4.808166 11.351720 18 C 6.363376 5.765164 5.467654 5.079940 11.220293 19 C 5.578237 5.239292 4.671289 5.041889 11.450060 20 C 4.687252 4.162616 3.462750 4.531718 11.493341 21 C 5.775286 4.322315 3.753788 2.410081 9.955252 22 C 7.085176 5.388926 5.041845 1.300433 8.874878 23 C 9.194620 7.251484 7.177754 2.308167 7.766596 24 C 9.301620 7.561648 7.250217 1.377877 6.863512 25 C 10.628346 8.973999 8.577695 2.459860 5.388410 26 C 11.808489 10.036467 9.746248 3.743122 4.831444 27 C 13.042383 11.338054 10.981307 4.881183 3.508998 28 C 13.212689 11.681925 11.180694 5.072627 2.595989 29 C 12.179951 10.794240 10.188463 4.225068 3.509227 30 C 10.852211 9.419757 8.846972 2.838720 4.832688 31 C 14.573815 13.090453 12.553258 6.477039 1.158032 32 H 2.151788 2.100872 3.128989 8.564553 16.168054 33 H 2.153096 3.226284 2.128820 7.333998 14.511112 34 H 5.897470 4.200866 4.476126 4.095702 11.190725 35 H 7.401843 6.849014 6.548158 5.492667 10.938462 36 H 6.015829 4.868342 4.027371 2.570678 9.722534 37 H 10.054384 8.028759 8.069380 3.351701 7.732273 38 H 11.851408 9.951286 9.797066 4.099508 5.634626 39 H 13.955148 12.179251 11.887904 5.847128 3.488653 40 H 12.498358 11.270005 10.563641 4.858482 3.489133 41 H 10.072578 8.790470 8.116056 2.463590 5.650710 42 H 3.932006 3.305299 2.070184 4.945777 12.132677 43 H 4.146393 2.796528 2.086434 5.127411 12.455958 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058652 3.622931 1.516485 0.000000 15 C 4.630121 4.123098 2.682685 1.560916 0.000000 16 C 5.026391 5.057843 3.890888 2.586395 1.481512 17 C 5.718710 5.738912 4.980608 3.820034 2.454177 18 C 6.263350 5.854220 5.294641 4.365500 2.817862 19 C 5.706723 4.907818 4.480991 3.867424 2.423210 20 C 4.783578 3.852557 3.153213 2.665954 1.471819 21 C 5.471943 4.789796 2.596758 1.469773 1.577297 22 C 6.610771 6.175800 3.881189 2.616044 2.671869 23 C 8.507161 8.406340 6.082105 4.783922 4.869877 24 C 8.797499 8.378409 6.036762 4.829447 4.723207 25 C 10.196534 9.648347 7.316230 6.184792 5.964114 26 C 11.282958 10.874064 8.501310 7.331752 7.179578 27 C 12.574823 12.065584 9.705670 8.582994 8.358234 28 C 12.881603 12.164921 9.877417 8.846295 8.505703 29 C 11.952922 11.092593 8.887624 7.932418 7.518639 30 C 10.587767 9.787920 7.557954 6.561068 6.185845 31 C 14.280585 13.503617 11.239746 10.244321 9.867738 32 H 1.080353 3.137429 4.463951 4.873968 5.392517 33 H 3.152731 1.080371 2.872463 4.071838 4.445260 34 H 5.138956 5.500007 4.171092 2.766598 2.224217 35 H 7.325802 6.901741 6.326229 5.358698 3.800647 36 H 5.939825 4.879372 2.758617 2.181507 2.210485 37 H 9.279982 9.329163 7.023196 5.722593 5.843356 38 H 11.212626 10.992127 8.604742 7.386574 7.348169 39 H 13.428726 13.007953 10.624441 9.478424 9.295502 40 H 12.381692 11.370580 9.270306 8.414694 7.923691 41 H 9.910420 8.972882 6.839987 5.934794 5.484656 42 H 4.145070 2.665483 1.087028 2.177604 2.912044 43 H 3.901832 3.166311 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734945 4.063657 3.638044 2.650379 22 C 3.088520 4.138891 4.660727 4.591237 3.875164 23 C 4.716119 5.576558 6.321861 6.624563 6.135222 24 C 4.820679 5.567615 6.005704 6.185709 5.770119 25 C 6.076139 6.647930 6.898035 7.102349 6.836037 26 C 7.139421 7.692601 8.056596 8.377058 8.135991 27 C 8.347788 8.797969 9.028720 9.348814 9.199337 28 C 8.633214 8.990176 8.995322 9.219005 9.149600 29 C 7.788623 8.125548 7.983938 8.087027 8.024958 30 C 6.478582 6.915855 6.870212 6.947194 6.785895 31 C 9.999225 10.284323 10.206150 10.434001 10.433107 32 H 5.544852 6.156255 6.826807 6.427221 5.617224 33 H 5.554125 6.156205 6.029329 4.912704 3.902655 34 H 1.082994 2.110139 3.400627 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390938 4.382285 3.706260 2.727280 37 H 5.538504 6.342314 7.177173 7.585995 7.140542 38 H 7.183513 7.806049 8.353873 8.743836 8.443989 39 H 9.205367 9.653011 9.955853 10.337530 10.192068 40 H 8.291102 8.544128 8.222517 8.238546 8.248273 41 H 5.939769 6.358176 6.163403 6.098098 5.930637 42 H 4.315982 5.255438 5.274542 4.259632 2.958269 43 H 4.670262 5.864394 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020290 2.507320 1.401423 27 C 7.285695 5.975249 4.404356 3.778547 2.422140 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705486 4.230378 32 H 6.297345 7.325366 9.051900 9.463122 10.891664 33 H 5.004930 6.456863 8.791491 8.601566 9.775758 34 H 2.958413 3.054203 4.257345 4.664276 6.007817 35 H 4.882080 5.286694 6.702697 6.299643 7.006672 36 H 1.085501 2.132714 4.487614 3.914832 4.949152 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298360 4.843682 2.718527 2.735326 2.162844 39 H 8.231131 6.870147 5.065359 4.654251 3.406313 40 H 6.949295 6.155227 5.899456 4.635148 3.406690 41 H 4.468794 3.732991 4.043223 2.677204 2.147321 42 H 2.751395 4.143588 6.476995 6.201797 7.348596 43 H 3.087647 4.117421 6.093170 6.141841 7.421116 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915053 13.234408 13.614925 12.740933 11.365934 33 H 11.059600 12.181622 12.161569 11.015632 9.766383 34 H 6.925055 8.204854 8.662588 7.960945 6.634111 35 H 8.108446 8.964460 8.854842 7.867219 6.880935 36 H 6.273178 7.337282 7.316508 6.226930 4.935230 37 H 2.908842 4.244471 5.283968 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615823 9.730644 9.748918 8.657717 7.388362 43 H 8.524043 9.739897 9.983911 9.069970 7.752919 31 32 33 34 35 31 C 0.000000 32 H 15.027336 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058691 5.528135 6.131036 0.000000 35 H 9.979362 7.856319 7.020192 4.186050 0.000000 36 H 8.635679 6.862998 4.858757 3.969433 5.130709 37 H 6.626227 9.746391 9.768475 4.951866 7.500211 38 H 4.586265 11.770358 11.275435 6.808230 8.465807 39 H 2.674212 14.048070 13.162901 8.981776 9.871652 40 H 2.674195 13.215029 11.195862 8.583526 8.044047 41 H 4.599858 10.737650 8.880245 6.245855 6.217720 42 H 11.057538 5.194270 2.568163 4.799990 6.248254 43 H 11.346393 4.809665 3.514624 4.755882 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626610 2.240934 0.000000 39 H 8.338470 4.694439 2.459309 0.000000 40 H 6.546038 6.338464 4.959183 4.301992 0.000000 41 H 4.126846 4.792784 4.296608 4.958211 2.482294 42 H 2.485800 7.482418 8.850315 10.701494 8.920529 43 H 3.242058 6.968834 8.560794 10.613398 9.504274 41 42 43 41 H 0.000000 42 H 6.565296 0.000000 43 H 7.117645 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4063173048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000027 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2477 1743. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 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 -0.000000076 -0.000000150 -0.000001039 2 9 0.000000203 0.000001445 -0.000000099 3 9 0.000000215 0.000001271 0.000001035 4 8 0.000000090 0.000000850 -0.000000833 5 1 0.000000133 0.000001251 -0.000000878 6 7 0.000000344 0.000002508 0.000000201 7 7 0.000000265 0.000001855 -0.000000548 8 7 0.000000243 0.000001633 0.000000018 9 7 -0.000000132 -0.000000670 -0.000000087 10 7 -0.000000563 -0.000003685 0.000000628 11 6 0.000000370 0.000002468 -0.000000436 12 6 0.000000363 0.000001985 0.000000318 13 6 0.000000151 0.000000972 0.000000013 14 6 0.000000066 0.000000773 -0.000000191 15 6 0.000000167 0.000000931 0.000000153 16 6 0.000000156 0.000001070 -0.000000117 17 6 0.000000229 0.000001201 0.000000240 18 6 0.000000288 0.000001248 0.000000845 19 6 0.000000361 0.000001167 0.000001131 20 6 0.000000151 0.000001095 0.000000758 21 6 0.000000056 0.000000258 0.000000067 22 6 -0.000000045 -0.000000187 -0.000000221 23 6 -0.000000191 -0.000000875 -0.000000978 24 6 -0.000000166 -0.000001031 -0.000000430 25 6 -0.000000248 -0.000001629 -0.000000218 26 6 -0.000000376 -0.000002053 -0.000000556 27 6 -0.000000406 -0.000002505 -0.000000360 28 6 -0.000000429 -0.000002661 0.000000294 29 6 -0.000000324 -0.000002310 0.000000651 30 6 -0.000000241 -0.000001703 0.000000422 31 6 -0.000000403 -0.000003261 0.000000344 32 1 0.000000372 0.000002811 -0.000000692 33 1 0.000000344 0.000001858 0.000000812 34 1 0.000000111 0.000000996 -0.000000592 35 1 0.000000214 0.000001121 0.000001071 36 1 0.000000034 0.000000036 0.000000457 37 1 -0.000000263 -0.000001033 -0.000001360 38 1 -0.000000365 -0.000001917 -0.000001070 39 1 -0.000000483 -0.000002855 -0.000000693 40 1 -0.000000302 -0.000002406 0.000001079 41 1 -0.000000172 -0.000001451 0.000000692 42 1 0.000000164 0.000000828 0.000000451 43 1 0.000000098 0.000000753 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 238 DE= -7.82D-11 DEPred=-1.04D-10 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00015 0.00162 0.00210 0.00377 Eigenvalues --- 0.00593 0.00810 0.01387 0.01564 0.01635 Eigenvalues --- 0.01669 0.01715 0.01790 0.01867 0.01938 Eigenvalues --- 0.01987 0.02059 0.02111 0.02140 0.02160 Eigenvalues --- 0.02165 0.02189 0.02210 0.02244 0.02363 Eigenvalues --- 0.02501 0.02599 0.02791 0.02876 0.03078 Eigenvalues --- 0.03217 0.03602 0.03716 0.04522 0.05264 Eigenvalues --- 0.05569 0.05868 0.06401 0.06609 0.06942 Eigenvalues --- 0.07316 0.07570 0.08831 0.09733 0.11543 Eigenvalues --- 0.12369 0.12785 0.13530 0.13870 0.14735 Eigenvalues --- 0.15075 0.15111 0.15430 0.15864 0.16003 Eigenvalues --- 0.16061 0.17441 0.17794 0.18728 0.19853 Eigenvalues --- 0.21271 0.21795 0.22201 0.22430 0.22584 Eigenvalues --- 0.22934 0.23652 0.24184 0.24626 0.25012 Eigenvalues --- 0.25124 0.25803 0.26379 0.27698 0.28901 Eigenvalues --- 0.29306 0.30290 0.30472 0.31046 0.31598 Eigenvalues --- 0.32247 0.33524 0.33674 0.34225 0.34715 Eigenvalues --- 0.35008 0.35107 0.35168 0.35414 0.35447 Eigenvalues --- 0.35484 0.35592 0.35781 0.35944 0.36088 Eigenvalues --- 0.36282 0.36645 0.37372 0.41370 0.41878 Eigenvalues --- 0.42062 0.42574 0.44192 0.45457 0.45993 Eigenvalues --- 0.47004 0.47049 0.47734 0.48863 0.49100 Eigenvalues --- 0.49282 0.49866 0.50558 0.52274 0.52594 Eigenvalues --- 0.54308 0.55799 0.56275 0.61404 0.62482 Eigenvalues --- 0.63855 0.66720 1.29135 Eigenvalue 1 is 7.32D-07 Eigenvector: D72 D25 D23 D68 D24 1 0.30991 -0.25154 -0.24910 -0.24428 -0.22102 D22 D20 D70 D21 D86 1 -0.20943 -0.20700 -0.19518 -0.17892 -0.16688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.47525353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03298 -0.03298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 -0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 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-0.00000 0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.686059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647536 5.300787 7.297113 2 9 0 -1.111882 7.920052 3.842989 3 9 0 3.888191 9.620396 3.883485 4 8 0 3.115712 5.624544 4.903907 5 1 0 3.257684 5.387606 3.965786 6 7 0 5.256012 7.457575 0.950113 7 7 0 4.349633 6.053487 2.457970 8 7 0 4.951273 7.088913 3.082027 9 7 0 2.054280 7.542759 8.479323 10 7 0 -0.391512 9.413773 15.446265 11 6 0 4.555623 6.320515 1.180912 12 6 0 5.483187 7.915230 2.169654 13 6 0 4.939664 7.174059 4.534428 14 6 0 3.540015 6.927138 5.063333 15 6 0 2.419454 8.005253 4.927434 16 6 0 1.063677 7.508739 4.595439 17 6 0 0.117014 8.359231 4.155130 18 6 0 0.345143 9.790619 4.256579 19 6 0 1.632675 10.179556 4.202636 20 6 0 2.658406 9.344309 4.365221 21 6 0 3.075618 7.577932 6.296635 22 6 0 2.296486 6.917830 7.364905 23 6 0 1.009639 5.522422 8.872516 24 6 0 1.323966 6.765009 9.351270 25 6 0 0.953307 7.318416 10.667573 26 6 0 0.295416 6.536284 11.626445 27 6 0 -0.053676 7.070315 12.856452 28 6 0 0.257466 8.404916 13.144050 29 6 0 0.917689 9.195962 12.197691 30 6 0 1.261115 8.651203 10.969415 31 6 0 -0.102050 8.963696 14.419289 32 1 0 4.187611 5.673179 0.398170 33 1 0 6.010811 8.819165 2.437450 34 1 0 0.834837 6.457901 4.722904 35 1 0 -0.486473 10.426409 4.555255 36 1 0 3.702677 8.372125 6.689533 37 1 0 0.445922 4.733565 9.348527 38 1 0 0.055814 5.499326 11.418115 39 1 0 -0.562324 6.461574 13.595311 40 1 0 1.156358 10.228384 12.427230 41 1 0 1.771906 9.254423 10.228530 42 1 0 5.325964 8.149117 4.820197 43 1 0 5.585133 6.392306 4.943792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138668 0.000000 3 F 5.944107 5.281434 0.000000 4 O 2.826268 4.926200 4.195810 0.000000 5 H 3.701061 5.051878 4.280283 0.977940 0.000000 6 N 7.612965 7.009472 3.892737 4.855242 4.168017 7 N 5.593316 5.935528 3.868832 2.772933 1.977184 8 N 5.646151 6.166985 2.860225 2.972021 2.558069 9 N 2.567002 5.626946 5.366706 4.194018 5.144403 10 N 9.353238 11.721184 12.331116 11.738833 12.701498 11 C 6.848702 6.462645 4.317242 4.051963 3.210994 12 C 6.916528 6.804044 2.896346 4.281159 3.816783 13 C 4.688249 6.136432 2.741147 2.421634 2.518695 14 C 3.349069 4.910729 2.960897 1.379202 1.911669 15 C 3.677685 3.695079 2.419857 2.480545 2.911954 16 C 3.537653 2.338464 3.597757 2.802890 3.115981 17 C 4.644204 1.341826 3.985738 4.126907 4.327841 18 C 5.576708 2.406865 3.566703 5.044925 5.287153 19 C 5.777404 3.573135 2.345607 4.841416 5.065524 20 C 5.095872 4.064026 1.349320 3.786285 4.021713 21 C 2.868059 4.865448 3.264235 2.399380 3.203675 22 C 1.743720 5.002531 4.685902 2.898316 3.849611 23 C 1.714040 5.962015 7.068938 4.493978 5.398879 24 C 2.543266 6.132588 6.680206 4.928494 5.885571 25 C 3.989082 7.155551 7.741867 6.384751 7.345211 26 C 4.700830 8.029788 9.075969 7.346963 8.293383 27 C 6.077138 9.115063 10.126963 8.682065 9.635381 28 C 6.764214 9.413817 10.020860 9.154234 10.116621 29 C 6.302438 8.691844 8.839120 8.413419 9.367146 30 C 4.986022 7.546631 7.619138 7.027844 7.980487 31 C 8.197764 10.675536 11.285231 10.585198 11.547812 32 H 7.361119 6.708192 5.274239 4.631738 3.697864 33 H 7.418454 7.315511 2.690447 4.966952 4.657372 34 H 2.936996 2.588793 4.475374 2.435085 2.754805 35 H 6.192235 2.679605 4.498736 6.012919 6.305214 36 H 3.745113 5.611342 3.076768 3.328992 4.064993 37 H 2.444160 6.549153 8.099199 5.260824 6.108002 38 H 4.422178 8.037783 9.404307 7.198164 8.111823 39 H 6.774822 9.876080 11.140234 9.474655 10.415068 40 H 7.130257 9.174013 8.990447 9.035198 9.972199 41 H 4.923404 7.132455 6.698671 6.582814 7.508780 42 H 5.270571 6.515617 2.260372 3.356440 3.554398 43 H 4.715315 6.956708 3.797951 2.586328 2.717156 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182136 6.613869 6.142422 0.000000 10 N 15.679913 14.229047 13.668384 7.617143 0.000000 11 C 1.355256 1.320838 2.088351 7.811363 15.412420 12 C 1.322247 2.198672 1.340954 7.190832 14.595415 13 C 3.609401 2.432179 1.454941 4.901385 12.349329 14 C 4.488272 2.864727 2.437908 3.775631 11.377414 15 C 4.915801 3.692321 3.264249 3.600440 10.978673 16 C 5.555781 4.181393 4.192861 4.008367 11.112477 17 C 6.123268 5.109977 5.112271 4.808146 11.351669 18 C 6.363368 5.765162 5.467653 5.079921 11.220239 19 C 5.578231 5.239291 4.671289 5.041875 11.450020 20 C 4.687247 4.162615 3.462750 4.531709 11.493318 21 C 5.775284 4.322314 3.753789 2.410082 9.955251 22 C 7.085173 5.388925 5.041846 1.300433 8.874877 23 C 9.194617 7.251482 7.177753 2.308168 7.766596 24 C 9.301617 7.561647 7.250219 1.377877 6.863511 25 C 10.628342 8.973998 8.577698 2.459859 5.388410 26 C 11.808487 10.036468 9.746255 3.743123 4.831443 27 C 13.042380 11.338055 10.981314 4.881183 3.508997 28 C 13.212684 11.681924 11.180698 5.072626 2.595989 29 C 12.179945 10.794237 10.188464 4.225066 3.509228 30 C 10.852206 9.419754 8.846972 2.838718 4.832688 31 C 14.573809 13.090452 12.553262 6.477037 1.158032 32 H 2.151788 2.100872 3.128989 8.564547 16.168042 33 H 2.153096 3.226284 2.128819 7.334001 14.511118 34 H 5.897465 4.200866 4.476126 4.095686 11.190692 35 H 7.401835 6.849013 6.548158 5.492647 10.938398 36 H 6.015828 4.868342 4.027372 2.570683 9.722540 37 H 10.054380 8.028756 8.069379 3.351702 7.732274 38 H 11.851408 9.951290 9.797075 4.099510 5.634624 39 H 13.955146 12.179254 11.887912 5.847129 3.488651 40 H 12.498350 11.270001 10.563640 4.858479 3.489135 41 H 10.072571 8.790464 8.116053 2.463586 5.650711 42 H 3.932007 3.305299 2.070184 4.945785 12.132691 43 H 4.146396 2.796528 2.086435 5.127421 12.455982 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537107 0.000000 14 C 4.058650 3.622930 1.516485 0.000000 15 C 4.630118 4.123096 2.682685 1.560916 0.000000 16 C 5.026386 5.057840 3.890888 2.586394 1.481512 17 C 5.718704 5.738908 4.980607 3.820033 2.454176 18 C 6.263345 5.854216 5.294640 4.365500 2.817862 19 C 5.706719 4.907814 4.480990 3.867424 2.423210 20 C 4.783574 3.852554 3.153213 2.665954 1.471819 21 C 5.471941 4.789795 2.596758 1.469773 1.577298 22 C 6.610768 6.175800 3.881191 2.616044 2.671867 23 C 8.507158 8.406339 6.082106 4.783922 4.869877 24 C 8.797495 8.378409 6.036767 4.829447 4.723200 25 C 10.196529 9.648348 7.316238 6.184793 5.964103 26 C 11.282955 10.874068 8.501323 7.331755 7.179565 27 C 12.574819 12.065588 9.705683 8.582997 8.358218 28 C 12.881597 12.164922 9.877428 8.846296 8.505686 29 C 11.952915 11.092591 8.887630 7.932416 7.518625 30 C 10.587761 9.787919 7.557958 6.561067 6.185833 31 C 14.280579 13.503618 11.239757 10.244321 9.867720 32 H 1.080353 3.137429 4.463951 4.873965 5.392512 33 H 3.152731 1.080371 2.872463 4.071837 4.445258 34 H 5.138953 5.500005 4.171092 2.766598 2.224217 35 H 7.325796 6.901736 6.326229 5.358698 3.800648 36 H 5.939825 4.879372 2.758618 2.181507 2.210486 37 H 9.279978 9.329162 7.023196 5.722592 5.843358 38 H 11.212625 10.992134 8.604758 7.386580 7.348156 39 H 13.428722 13.007958 10.624458 9.478428 9.295485 40 H 12.381684 11.370576 9.270309 8.414692 7.923677 41 H 9.910413 8.972877 6.839985 5.934790 5.484647 42 H 4.145070 2.665484 1.087028 2.177605 2.912044 43 H 3.901834 3.166313 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635672 3.734945 4.063658 3.638044 2.650380 22 C 3.088517 4.138887 4.660724 4.591236 3.875163 23 C 4.716118 5.576558 6.321863 6.624565 6.135223 24 C 4.820665 5.567598 6.005689 6.185698 5.770112 25 C 6.076118 6.647901 6.898007 7.102328 6.836025 26 C 7.139394 7.692562 8.056557 8.377030 8.135975 27 C 8.347756 8.797923 9.028674 9.348781 9.199318 28 C 8.633184 8.990134 8.995277 9.218972 9.149580 29 C 7.788599 8.125515 7.983902 8.087000 8.024941 30 C 6.478563 6.915829 6.870185 6.947173 6.785882 31 C 9.999192 10.284275 10.206099 10.433963 10.433084 32 H 5.544846 6.156247 6.826800 6.427215 5.617220 33 H 5.554122 6.156201 6.029324 4.912700 3.902652 34 H 1.082994 2.110140 3.400628 3.841606 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390938 4.382286 3.706261 2.727282 37 H 5.538507 6.342319 7.177179 7.586000 7.140545 38 H 7.183484 7.806007 8.353832 8.743808 8.443973 39 H 9.205332 9.652959 9.955801 10.337493 10.192047 40 H 8.291080 8.544098 8.222485 8.238520 8.248256 41 H 5.939757 6.358162 6.163389 6.098086 5.930628 42 H 4.315981 5.255437 5.274541 4.259630 2.958268 43 H 4.670262 5.864393 6.283176 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216933 1.368221 0.000000 25 C 4.865865 3.587786 2.539881 1.475229 0.000000 26 C 6.100936 4.723408 3.020290 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422140 28 C 7.450703 6.306151 5.207738 4.267541 2.792422 29 C 6.488231 5.517860 4.955818 3.765197 2.422336 30 C 5.126324 4.131473 3.774851 2.485976 1.400777 31 C 8.831501 7.726763 6.621548 5.705485 4.230378 32 H 6.297342 7.325361 9.051894 9.463116 10.891656 33 H 5.004930 6.456864 8.791491 8.601568 9.775761 34 H 2.958412 3.054198 4.257342 4.664261 6.007795 35 H 4.882082 5.286693 6.702700 6.299627 7.006641 36 H 1.085501 2.132715 4.487614 3.914835 4.949155 37 H 4.931508 3.482867 1.080120 2.213082 2.945976 38 H 6.298363 4.843684 2.718527 2.735326 2.162844 39 H 8.231133 6.870147 5.065359 4.654251 3.406313 40 H 6.949291 6.155225 5.899457 4.635148 3.406690 41 H 4.468790 3.732988 4.043224 2.677204 2.147321 42 H 2.751396 4.143590 6.476996 6.201803 7.348605 43 H 3.087646 4.117422 6.093170 6.141849 7.421129 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386854 0.000000 31 C 3.721597 2.455542 1.437957 2.455465 3.722566 32 H 11.915045 13.234399 13.614915 12.740922 11.365924 33 H 11.059607 12.181629 12.161573 11.015633 9.766383 34 H 6.925027 8.204823 8.662559 7.960922 6.634093 35 H 8.108400 8.964405 8.854789 7.867179 6.880906 36 H 6.273184 7.337288 7.316512 6.226931 4.935231 37 H 2.908842 4.244472 5.283969 5.315382 4.317373 38 H 1.084478 2.132794 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615837 9.730660 9.748930 8.657724 7.388367 43 H 8.524065 9.739921 9.983931 9.069982 7.752927 31 32 33 34 35 31 C 0.000000 32 H 15.027324 0.000000 33 H 13.451855 4.168927 0.000000 34 H 10.058660 5.528129 6.131034 0.000000 35 H 9.979302 7.856311 7.020188 4.186050 0.000000 36 H 8.635683 6.862996 4.858758 3.969432 5.130712 37 H 6.626229 9.746385 9.768475 4.951866 7.500219 38 H 4.586265 11.770351 11.275445 6.808200 8.465758 39 H 2.674211 14.048060 13.162910 8.981742 9.871590 40 H 2.674196 13.215017 11.195861 8.583505 8.044010 41 H 4.599858 10.737640 8.880241 6.245843 6.217706 42 H 11.057551 5.194270 2.568163 4.799990 6.248254 43 H 11.346415 4.809667 3.514626 4.755882 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626618 2.240930 0.000000 39 H 8.338478 4.694438 2.459309 0.000000 40 H 6.546038 6.338468 4.959183 4.301992 0.000000 41 H 4.126842 4.792786 4.296608 4.958211 2.482294 42 H 2.485801 7.482418 8.850333 10.701512 8.920533 43 H 3.242057 6.968831 8.560820 10.613426 9.504283 41 42 43 41 H 0.000000 42 H 6.565294 0.000000 43 H 7.117645 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277852 0.0637787 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4070520990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000039 -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 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3211 3088. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3401 2662. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000000164 -0.000001135 2 9 0.000000217 0.000001387 -0.000000084 3 9 0.000000304 0.000001273 0.000001002 4 8 0.000000093 0.000000985 -0.000000707 5 1 0.000000146 0.000001249 -0.000000982 6 7 0.000000600 0.000002590 -0.000000032 7 7 0.000000212 0.000001944 -0.000000480 8 7 0.000000148 0.000001519 -0.000000175 9 7 -0.000000089 -0.000000806 0.000000114 10 7 -0.000000436 -0.000003621 0.000000731 11 6 0.000000250 0.000002388 -0.000000193 12 6 0.000000322 0.000001968 0.000000600 13 6 0.000000036 0.000000916 0.000000145 14 6 0.000000200 0.000000675 -0.000000138 15 6 0.000000180 0.000000784 0.000000211 16 6 0.000000148 0.000001059 -0.000000041 17 6 0.000000123 0.000001552 0.000000171 18 6 0.000000068 0.000000976 0.000000743 19 6 0.000000085 0.000001306 0.000001061 20 6 0.000000488 0.000001172 0.000000902 21 6 0.000000026 0.000000269 -0.000000033 22 6 0.000000067 -0.000000287 -0.000000438 23 6 -0.000000089 -0.000000612 -0.000000969 24 6 -0.000000290 -0.000001113 -0.000000405 25 6 -0.000000264 -0.000001545 -0.000000174 26 6 -0.000000356 -0.000001845 -0.000000681 27 6 -0.000000321 -0.000002281 -0.000000265 28 6 -0.000000357 -0.000002630 0.000000235 29 6 -0.000000517 -0.000002444 0.000000849 30 6 -0.000000210 -0.000001922 0.000000421 31 6 -0.000000503 -0.000003407 0.000000158 32 1 0.000000461 0.000002789 -0.000000769 33 1 0.000000310 0.000001889 0.000000742 34 1 0.000000109 0.000000924 -0.000000571 35 1 0.000000339 0.000001108 0.000001096 36 1 -0.000000008 0.000000087 0.000000422 37 1 -0.000000221 -0.000000984 -0.000001415 38 1 -0.000000371 -0.000002015 -0.000001055 39 1 -0.000000419 -0.000002886 -0.000000677 40 1 -0.000000322 -0.000002395 0.000001068 41 1 -0.000000249 -0.000001420 0.000000685 42 1 0.000000161 0.000000804 0.000000448 43 1 0.000000149 0.000000764 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000085 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 153 169 178 179 181 185 187 188 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 239 DE= 3.14D-11 DEPred=-2.69D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00052 0.00162 0.00240 0.00531 Eigenvalues --- 0.00602 0.00720 0.01292 0.01450 0.01623 Eigenvalues --- 0.01689 0.01781 0.01827 0.01875 0.01923 Eigenvalues --- 0.01994 0.02041 0.02088 0.02136 0.02170 Eigenvalues --- 0.02178 0.02204 0.02232 0.02274 0.02351 Eigenvalues --- 0.02394 0.02526 0.02680 0.02846 0.03035 Eigenvalues --- 0.03217 0.03590 0.04027 0.04793 0.05294 Eigenvalues --- 0.05599 0.05838 0.06364 0.06590 0.07299 Eigenvalues --- 0.07319 0.07569 0.08910 0.09594 0.11566 Eigenvalues --- 0.12228 0.12773 0.13424 0.13856 0.14714 Eigenvalues --- 0.15044 0.15106 0.15390 0.15900 0.16002 Eigenvalues --- 0.16064 0.17202 0.17871 0.18643 0.19657 Eigenvalues --- 0.20970 0.21745 0.22135 0.22340 0.22724 Eigenvalues --- 0.23036 0.23675 0.24402 0.24688 0.25072 Eigenvalues --- 0.25295 0.25770 0.26625 0.27560 0.28748 Eigenvalues --- 0.29732 0.29973 0.31133 0.31403 0.31919 Eigenvalues --- 0.32309 0.33344 0.33618 0.34156 0.34783 Eigenvalues --- 0.35035 0.35084 0.35147 0.35416 0.35435 Eigenvalues --- 0.35486 0.35538 0.35825 0.35914 0.36064 Eigenvalues --- 0.36444 0.36747 0.37125 0.41247 0.41448 Eigenvalues --- 0.42356 0.42618 0.44425 0.45366 0.45627 Eigenvalues --- 0.46614 0.47754 0.48495 0.48919 0.49195 Eigenvalues --- 0.49672 0.49711 0.51210 0.52390 0.53124 Eigenvalues --- 0.55359 0.56047 0.56347 0.61250 0.63406 Eigenvalues --- 0.63964 0.69119 1.29260 Eigenvalue 1 is 3.55D-07 Eigenvector: D87 D88 D85 D86 D23 1 0.39647 0.37879 0.33558 0.31791 -0.20782 D25 D24 D72 D68 D74 1 -0.20108 -0.18951 0.17813 -0.14230 -0.14160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.46700845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00704 0.97549 0.01747 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R4 2.54985 0.00000 -0.00000 -0.00000 -0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 0.00000 0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78133 0.00000 0.00000 -0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00481 D92 -3.13119 0.00000 0.00000 -0.00000 0.00000 -3.13118 D93 3.13656 0.00000 0.00000 -0.00000 -0.00000 3.13656 D94 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D95 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D96 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D97 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D98 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D99 3.13363 -0.00000 -0.00000 0.00000 -0.00000 3.13362 D100 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D101 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D102 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D103 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D104 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D105 0.00208 -0.00000 -0.00000 0.00000 -0.00000 0.00208 D106 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D107 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D109 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.503906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647519 5.300793 7.297108 2 9 0 -1.111881 7.920062 3.842982 3 9 0 3.888198 9.620392 3.883485 4 8 0 3.115705 5.624543 4.903905 5 1 0 3.257675 5.387607 3.965783 6 7 0 5.256025 7.457572 0.950117 7 7 0 4.349628 6.053489 2.457969 8 7 0 4.951274 7.088909 3.082029 9 7 0 2.054279 7.542759 8.479323 10 7 0 -0.391502 9.413768 15.446271 11 6 0 4.555625 6.320517 1.180912 12 6 0 5.483198 7.915223 2.169660 13 6 0 4.939662 7.174052 4.534431 14 6 0 3.540012 6.927135 5.063332 15 6 0 2.419454 8.005253 4.927432 16 6 0 1.063676 7.508743 4.595434 17 6 0 0.117016 8.359238 4.155126 18 6 0 0.345149 9.790625 4.256577 19 6 0 1.632682 10.179558 4.202634 20 6 0 2.658412 9.344309 4.365220 21 6 0 3.075615 7.577931 6.296634 22 6 0 2.296480 6.917831 7.364903 23 6 0 1.009625 5.522428 8.872513 24 6 0 1.323960 6.765012 9.351268 25 6 0 0.953305 7.318417 10.667573 26 6 0 0.295443 6.536276 11.626457 27 6 0 -0.053646 7.070304 12.856466 28 6 0 0.257468 8.404914 13.144053 29 6 0 0.917662 9.195970 12.197683 30 6 0 1.261087 8.651213 10.969405 31 6 0 -0.102044 8.963692 14.419293 32 1 0 4.187613 5.673185 0.398166 33 1 0 6.010829 8.819154 2.437459 34 1 0 0.834833 6.457906 4.722896 35 1 0 -0.486464 10.426417 4.555257 36 1 0 3.702675 8.372122 6.689532 37 1 0 0.445900 4.733575 9.348521 38 1 0 0.055865 5.499310 11.418135 39 1 0 -0.562271 6.461555 13.595334 40 1 0 1.156310 10.228398 12.427214 41 1 0 1.771855 9.254441 10.228511 42 1 0 5.325965 8.149108 4.820202 43 1 0 5.585129 6.392296 4.943794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138661 0.000000 3 F 5.944106 5.281434 0.000000 4 O 2.826270 4.926200 4.195809 0.000000 5 H 3.701062 5.051873 4.280280 0.977940 0.000000 6 N 7.612969 7.009479 3.892736 4.855245 4.168021 7 N 5.593318 5.935523 3.868826 2.772934 1.977185 8 N 5.646152 6.166986 2.860222 2.972022 2.558071 9 N 2.567002 5.626951 5.366707 4.194018 5.144403 10 N 9.353237 11.721195 12.331121 11.738833 12.701499 11 C 6.848705 6.462646 4.317237 4.051966 3.210997 12 C 6.916531 6.804050 2.896347 4.281161 3.816786 13 C 4.688250 6.136433 2.741147 2.421634 2.518695 14 C 3.349070 4.910729 2.960897 1.379202 1.911668 15 C 3.677683 3.695080 2.419857 2.480544 2.911950 16 C 3.537649 2.338464 3.597757 2.802889 3.115977 17 C 4.644198 1.341826 3.985738 4.126906 4.327837 18 C 5.576701 2.406866 3.566703 5.044924 5.287149 19 C 5.777399 3.573135 2.345607 4.841415 5.065520 20 C 5.095870 4.064027 1.349320 3.786285 4.021710 21 C 2.868059 4.865448 3.264235 2.399380 3.203675 22 C 1.743720 5.002531 4.685902 2.898316 3.849611 23 C 1.714040 5.962014 7.068938 4.493979 5.398880 24 C 2.543266 6.132591 6.680207 4.928494 5.885571 25 C 3.989082 7.155557 7.741868 6.384751 7.345212 26 C 4.700829 8.029813 9.075972 7.346961 8.293382 27 C 6.077137 9.115088 10.126967 8.682064 9.635381 28 C 6.764213 9.413826 10.020864 9.154235 10.116621 29 C 6.302438 8.691835 8.839123 8.413422 9.367148 30 C 4.986022 7.546619 7.619139 7.027847 7.980490 31 C 8.197763 10.675546 11.285235 10.585199 11.547812 32 H 7.361124 6.708193 5.274234 4.631742 3.697868 33 H 7.418458 7.315521 2.690453 4.966954 4.657375 34 H 2.936994 2.588793 4.475373 2.435083 2.754799 35 H 6.192225 2.679607 4.498736 6.012917 6.305209 36 H 3.745113 5.611341 3.076767 3.328992 4.064992 37 H 2.444161 6.549148 8.099198 5.260826 6.108003 38 H 4.422176 8.037824 9.404310 7.198159 8.111820 39 H 6.774821 9.876116 11.140239 9.474652 10.415066 40 H 7.130258 9.173992 8.990449 9.035203 9.972202 41 H 4.923406 7.132425 6.698670 6.582821 7.508784 42 H 5.270572 6.515619 2.260374 3.356440 3.554398 43 H 4.715319 6.956709 3.797952 2.586328 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613869 6.142421 0.000000 10 N 15.679915 14.229047 13.668383 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412422 12 C 1.322247 2.198672 1.340954 7.190832 14.595416 13 C 3.609401 2.432179 1.454941 4.901383 12.349328 14 C 4.488274 2.864726 2.437908 3.775631 11.377415 15 C 4.915803 3.692317 3.264247 3.600442 10.978678 16 C 5.555785 4.181388 4.192860 4.008372 11.112485 17 C 6.123275 5.109973 5.112272 4.808150 11.351678 18 C 6.363373 5.765157 5.467653 5.079923 11.220247 19 C 5.578234 5.239284 4.671287 5.041877 11.450028 20 C 4.687249 4.162609 3.462748 4.531711 11.493324 21 C 5.775285 4.322312 3.753788 2.410082 9.955252 22 C 7.085175 5.388925 5.041846 1.300433 8.874878 23 C 9.194621 7.251484 7.177754 2.308168 7.766594 24 C 9.301619 7.561647 7.250219 1.377877 6.863511 25 C 10.628345 8.973998 8.577698 2.459860 5.388410 26 C 11.808488 10.036467 9.746251 3.743122 4.831443 27 C 13.042382 11.338054 10.981310 4.881182 3.508997 28 C 13.212687 11.681925 11.180698 5.072627 2.595989 29 C 12.179949 10.794239 10.188467 4.225068 3.509227 30 C 10.852209 9.419756 8.846976 2.838721 4.832687 31 C 14.573812 13.090452 12.553262 6.477038 1.158032 32 H 2.151787 2.100873 3.128989 8.564550 16.168046 33 H 2.153095 3.226284 2.128820 7.334002 14.511120 34 H 5.897468 4.200860 4.476125 4.095693 11.190701 35 H 7.401841 6.849008 6.548157 5.492646 10.938403 36 H 6.015827 4.868340 4.027370 2.570682 9.722540 37 H 10.054384 8.028759 8.069381 3.351701 7.732271 38 H 11.851407 9.951286 9.797067 4.099507 5.634625 39 H 13.955147 12.179251 11.887907 5.847128 3.488652 40 H 12.498355 11.270004 10.563646 4.858482 3.489134 41 H 10.072576 8.790469 8.116061 2.463591 5.650709 42 H 3.932006 3.305299 2.070184 4.945782 12.132689 43 H 4.146394 2.796530 2.086435 5.127420 12.455980 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622932 1.516485 0.000000 15 C 4.630116 4.123099 2.682684 1.560916 0.000000 16 C 5.026386 5.057844 3.890888 2.586394 1.481512 17 C 5.718704 5.738914 4.980608 3.820034 2.454177 18 C 6.263344 5.854222 5.294640 4.365499 2.817861 19 C 5.706715 4.907818 4.480990 3.867424 2.423209 20 C 4.783571 3.852557 3.153213 2.665954 1.471819 21 C 5.471941 4.789796 2.596758 1.469773 1.577297 22 C 6.610769 6.175801 3.881190 2.616044 2.671868 23 C 8.507161 8.406341 6.082106 4.783922 4.869877 24 C 8.797497 8.378410 6.036765 4.829448 4.723202 25 C 10.196531 9.648349 7.316236 6.184793 5.964106 26 C 11.282956 10.874066 8.501315 7.331753 7.179572 27 C 12.574821 12.065586 9.705676 8.582995 8.358226 28 C 12.881600 12.164924 9.877427 8.846297 8.505691 29 C 11.952918 11.092596 8.887635 7.932420 7.518626 30 C 10.587763 9.787923 7.557964 6.561070 6.185832 31 C 14.280581 13.503619 11.239756 10.244322 9.867724 32 H 1.080353 3.137429 4.463952 4.873967 5.392511 33 H 3.152731 1.080371 2.872464 4.071840 4.445264 34 H 5.138951 5.500008 4.171091 2.766598 2.224217 35 H 7.325796 6.901742 6.326228 5.358696 3.800646 36 H 5.939823 4.879371 2.758617 2.181507 2.210485 37 H 9.279982 9.329164 7.023196 5.722593 5.843357 38 H 11.212625 10.992128 8.604744 7.386575 7.348166 39 H 13.428724 13.007955 10.624447 9.478425 9.295494 40 H 12.381687 11.370583 9.270318 8.414697 7.923676 41 H 9.910416 8.972885 6.839998 5.934796 5.484642 42 H 4.145069 2.665483 1.087028 2.177605 2.912044 43 H 3.901834 3.166310 1.093320 2.117273 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.452999 0.000000 19 C 2.758860 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734944 4.063656 3.638043 2.650379 22 C 3.088518 4.138887 4.660723 4.591235 3.875163 23 C 4.716118 5.576556 6.321859 6.624563 6.135222 24 C 4.820668 5.567600 6.005689 6.185699 5.770114 25 C 6.076123 6.647906 6.898010 7.102332 6.836028 26 C 7.139409 7.692582 8.056575 8.377044 8.135984 27 C 8.347771 8.797943 9.028692 9.348795 9.199327 28 C 8.633191 8.990141 8.995284 9.218978 9.149585 29 C 7.788597 8.125508 7.983893 8.086996 8.024941 30 C 6.478558 6.915819 6.870173 6.947166 6.785880 31 C 9.999199 10.284283 10.206106 10.433970 10.433090 32 H 5.544846 6.156247 6.826798 6.427211 5.617216 33 H 5.554129 6.156210 6.029335 4.912709 3.902659 34 H 1.082994 2.110140 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477784 4.390937 4.382283 3.706259 2.727280 37 H 5.538505 6.342314 7.177173 7.585996 7.140543 38 H 7.183506 7.806038 8.353861 8.743828 8.443985 39 H 9.205352 9.652987 9.955828 10.337513 10.192059 40 H 8.291072 8.544082 8.222466 8.238509 8.248252 41 H 5.939742 6.358136 6.163359 6.098066 5.930619 42 H 4.315982 5.255438 5.274542 4.259632 2.958269 43 H 4.670262 5.864394 6.283177 5.523994 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020290 2.507319 1.401423 27 C 7.285695 5.975249 4.404356 3.778546 2.422140 28 C 7.450704 6.306152 5.207737 4.267540 2.792422 29 C 6.488234 5.517863 4.955817 3.765197 2.422335 30 C 5.126328 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621546 5.705485 4.230377 32 H 6.297342 7.325364 9.051899 9.463119 10.891659 33 H 5.004932 6.456866 8.791493 8.601569 9.775762 34 H 2.958413 3.054201 4.257345 4.664267 6.007803 35 H 4.882077 5.286688 6.702693 6.299623 7.006640 36 H 1.085501 2.132715 4.487614 3.914834 4.949155 37 H 4.931508 3.482867 1.080120 2.213082 2.945975 38 H 6.298359 4.843681 2.718527 2.735325 2.162844 39 H 8.231131 6.870146 5.065358 4.654250 3.406313 40 H 6.949296 6.155228 5.899455 4.635148 3.406690 41 H 4.468796 3.732992 4.043223 2.677205 2.147321 42 H 2.751395 4.143589 6.476995 6.201800 7.348602 43 H 3.087648 4.117423 6.093171 6.141849 7.421128 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407697 1.386854 0.000000 31 C 3.721596 2.455542 1.437956 2.455465 3.722565 32 H 11.915050 13.234404 13.614919 12.740925 11.365927 33 H 11.059604 12.181627 12.161575 11.015639 9.766389 34 H 6.925044 8.204839 8.662568 7.960923 6.634091 35 H 8.108418 8.964424 8.854792 7.867162 6.880885 36 H 6.273180 7.337285 7.316514 6.226937 4.935237 37 H 2.908842 4.244470 5.283967 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615827 9.730651 9.748928 8.657729 7.388373 43 H 8.524053 9.739910 9.983930 9.069991 7.752938 31 32 33 34 35 31 C 0.000000 32 H 15.027328 0.000000 33 H 13.451857 4.168926 0.000000 34 H 10.058669 5.528128 6.131039 0.000000 35 H 9.979306 7.856310 7.020198 4.186050 0.000000 36 H 8.635685 6.862995 4.858759 3.969432 5.130706 37 H 6.626225 9.746390 9.768478 4.951867 7.500209 38 H 4.586265 11.770356 11.275438 6.808225 8.465790 39 H 2.674211 14.048066 13.162905 8.981763 9.871619 40 H 2.674195 13.215020 11.195871 8.583500 8.043981 41 H 4.599857 10.737642 8.880252 6.245832 6.217664 42 H 11.057548 5.194270 2.568163 4.799990 6.248253 43 H 11.346413 4.809668 3.514623 4.755881 7.299955 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626610 2.240933 0.000000 39 H 8.338473 4.694438 2.459309 0.000000 40 H 6.546047 6.338464 4.959183 4.301992 0.000000 41 H 4.126855 4.792784 4.296608 4.958211 2.482293 42 H 2.485800 7.482418 8.850317 10.701500 8.920543 43 H 3.242059 6.968834 8.560799 10.613410 9.504298 41 42 43 41 H 0.000000 42 H 6.565308 0.000000 43 H 7.117666 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277852 0.0637786 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4070046213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000025 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3378 2625. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000000148 -0.000001010 2 9 0.000000308 0.000001457 -0.000000027 3 9 0.000000296 0.000001372 0.000000995 4 8 0.000000111 0.000000735 -0.000000886 5 1 0.000000127 0.000001192 -0.000000836 6 7 0.000000423 0.000002472 0.000000244 7 7 0.000000256 0.000001787 -0.000000532 8 7 0.000000222 0.000001614 0.000000036 9 7 -0.000000154 -0.000000584 -0.000000130 10 7 -0.000000492 -0.000003664 0.000000619 11 6 0.000000429 0.000002583 -0.000000376 12 6 0.000000322 0.000001987 0.000000113 13 6 0.000000162 0.000000935 -0.000000045 14 6 0.000000121 0.000000912 -0.000000083 15 6 0.000000072 0.000000843 0.000000233 16 6 0.000000118 0.000001033 -0.000000109 17 6 0.000000108 0.000001194 0.000000139 18 6 0.000000334 0.000001389 0.000000886 19 6 0.000000193 0.000001118 0.000001162 20 6 0.000000214 0.000001169 0.000000751 21 6 0.000000028 0.000000135 0.000000032 22 6 -0.000000096 -0.000000229 -0.000000265 23 6 -0.000000221 -0.000000843 -0.000001173 24 6 -0.000000064 -0.000001139 -0.000000345 25 6 -0.000000265 -0.000001539 -0.000000190 26 6 -0.000000365 -0.000002033 -0.000000567 27 6 -0.000000499 -0.000002578 -0.000000401 28 6 -0.000000360 -0.000002748 0.000000157 29 6 -0.000000245 -0.000002258 0.000000586 30 6 -0.000000259 -0.000001819 0.000000337 31 6 -0.000000579 -0.000003187 0.000000676 32 1 0.000000352 0.000002809 -0.000000650 33 1 0.000000324 0.000001849 0.000000872 34 1 0.000000109 0.000001006 -0.000000542 35 1 0.000000244 0.000001075 0.000000992 36 1 0.000000079 0.000000107 0.000000488 37 1 -0.000000219 -0.000000983 -0.000001379 38 1 -0.000000372 -0.000001893 -0.000001040 39 1 -0.000000462 -0.000002845 -0.000000673 40 1 -0.000000293 -0.000002401 0.000001106 41 1 -0.000000142 -0.000001459 0.000000676 42 1 0.000000165 0.000000835 0.000000456 43 1 0.000000098 0.000000741 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 240 DE= -1.50D-11 DEPred=-2.50D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00029 0.00147 0.00243 0.00465 Eigenvalues --- 0.00532 0.00864 0.01413 0.01479 0.01622 Eigenvalues --- 0.01664 0.01759 0.01812 0.01864 0.01937 Eigenvalues --- 0.01990 0.02038 0.02094 0.02135 0.02138 Eigenvalues --- 0.02159 0.02192 0.02203 0.02220 0.02352 Eigenvalues --- 0.02431 0.02501 0.02844 0.02849 0.03046 Eigenvalues --- 0.03168 0.03592 0.03692 0.04670 0.05302 Eigenvalues --- 0.05622 0.05858 0.06403 0.06605 0.07016 Eigenvalues --- 0.07310 0.07642 0.08736 0.09680 0.11015 Eigenvalues --- 0.12268 0.12630 0.13273 0.13892 0.14574 Eigenvalues --- 0.15024 0.15107 0.15451 0.15849 0.16001 Eigenvalues --- 0.16062 0.17290 0.17645 0.18672 0.19722 Eigenvalues --- 0.21098 0.21606 0.22033 0.22200 0.22580 Eigenvalues --- 0.23076 0.23739 0.24270 0.24525 0.24991 Eigenvalues --- 0.25197 0.25614 0.26170 0.27525 0.28845 Eigenvalues --- 0.29376 0.30061 0.30669 0.31183 0.31812 Eigenvalues --- 0.32346 0.33490 0.33635 0.34224 0.34523 Eigenvalues --- 0.34935 0.35074 0.35128 0.35354 0.35417 Eigenvalues --- 0.35484 0.35515 0.35791 0.35966 0.36139 Eigenvalues --- 0.36290 0.36455 0.37062 0.41050 0.41741 Eigenvalues --- 0.41996 0.42530 0.44062 0.45391 0.46300 Eigenvalues --- 0.47090 0.47256 0.47950 0.48643 0.48965 Eigenvalues --- 0.49402 0.50010 0.50370 0.52242 0.52755 Eigenvalues --- 0.54373 0.55925 0.56178 0.61521 0.62671 Eigenvalues --- 0.64118 0.66979 1.29195 Eigenvalue 1 is 4.32D-07 Eigenvector: D87 D88 D85 D86 D25 1 0.39913 0.36353 0.34140 0.30580 -0.17675 D72 D23 D24 D22 D20 1 0.17027 -0.17006 -0.16640 -0.15946 -0.15277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.00525247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.05746 0.04512 0.89742 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 -0.00000 -0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 -0.00000 -0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 -0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94970 0.00000 0.00000 0.00000 0.00000 2.94970 R22 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R23 2.79965 0.00000 -0.00000 -0.00000 -0.00000 2.79965 R24 2.78134 0.00000 0.00000 -0.00000 -0.00000 2.78133 R25 2.98066 -0.00000 0.00000 0.00000 0.00000 2.98066 R26 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R27 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51851 -0.00000 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1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 0.00000 0.00000 -0.00000 0.00000 1.99859 A10 2.15961 0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 -0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 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-3.14107 D108 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D109 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.341913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647517 5.300795 7.297105 2 9 0 -1.111882 7.920062 3.842981 3 9 0 3.888195 9.620394 3.883483 4 8 0 3.115706 5.624544 4.903907 5 1 0 3.257678 5.387606 3.965786 6 7 0 5.256026 7.457569 0.950119 7 7 0 4.349634 6.053485 2.457972 8 7 0 4.951275 7.088908 3.082031 9 7 0 2.054275 7.542761 8.479322 10 7 0 -0.391497 9.413766 15.446274 11 6 0 4.555631 6.320512 1.180915 12 6 0 5.483197 7.915223 2.169660 13 6 0 4.939662 7.174055 4.534433 14 6 0 3.540011 6.927137 5.063333 15 6 0 2.419452 8.005254 4.927430 16 6 0 1.063674 7.508744 4.595433 17 6 0 0.117015 8.359238 4.155124 18 6 0 0.345147 9.790626 4.256573 19 6 0 1.632680 10.179560 4.202633 20 6 0 2.658409 9.344309 4.365218 21 6 0 3.075613 7.577933 6.296634 22 6 0 2.296477 6.917833 7.364902 23 6 0 1.009622 5.522429 8.872510 24 6 0 1.323958 6.765012 9.351267 25 6 0 0.953304 7.318417 10.667572 26 6 0 0.295441 6.536276 11.626456 27 6 0 -0.053647 7.070304 12.856465 28 6 0 0.257472 8.404912 13.144055 29 6 0 0.917668 9.195967 12.197685 30 6 0 1.261090 8.651211 10.969406 31 6 0 -0.102039 8.963689 14.419296 32 1 0 4.187621 5.673177 0.398171 33 1 0 6.010823 8.819156 2.437459 34 1 0 0.834832 6.457906 4.722897 35 1 0 -0.486468 10.426417 4.555249 36 1 0 3.702671 8.372125 6.689532 37 1 0 0.445898 4.733575 9.348518 38 1 0 0.055860 5.499311 11.418133 39 1 0 -0.562273 6.461555 13.595333 40 1 0 1.156320 10.228395 12.427217 41 1 0 1.771861 9.254439 10.228513 42 1 0 5.325963 8.149112 4.820202 43 1 0 5.585130 6.392300 4.943798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138659 0.000000 3 F 5.944106 5.281434 0.000000 4 O 2.826268 4.926202 4.195810 0.000000 5 H 3.701060 5.051879 4.280283 0.977940 0.000000 6 N 7.612966 7.009480 3.892736 4.855244 4.168020 7 N 5.593316 5.935531 3.868831 2.772934 1.977186 8 N 5.646151 6.166988 2.860224 2.972021 2.558070 9 N 2.567002 5.626950 5.366708 4.194017 5.144403 10 N 9.353238 11.721199 12.331123 11.738832 12.701498 11 C 6.848703 6.462651 4.317240 4.051965 3.210996 12 C 6.916529 6.804050 2.896347 4.281160 3.816785 13 C 4.688249 6.136434 2.741148 2.421634 2.518696 14 C 3.349069 4.910730 2.960897 1.379202 1.911669 15 C 3.677682 3.695079 2.419857 2.480545 2.911952 16 C 3.537647 2.338464 3.597757 2.802891 3.115981 17 C 4.644196 1.341826 3.985738 4.126908 4.327842 18 C 5.576700 2.406865 3.566703 5.044926 5.287153 19 C 5.777398 3.573136 2.345607 4.841417 5.065525 20 C 5.095869 4.064026 1.349320 3.786286 4.021713 21 C 2.868058 4.865447 3.264236 2.399380 3.203675 22 C 1.743720 5.002529 4.685902 2.898315 3.849610 23 C 1.714040 5.962012 7.068939 4.493977 5.398878 24 C 2.543266 6.132591 6.680208 4.928493 5.885570 25 C 3.989082 7.155558 7.741870 6.384750 7.345211 26 C 4.700830 8.029813 9.075974 7.346960 8.293381 27 C 6.077138 9.115089 10.126969 8.682062 9.635379 28 C 6.764214 9.413829 10.020865 9.154233 10.116620 29 C 6.302438 8.691840 8.839125 8.413420 9.367146 30 C 4.986022 7.546623 7.619141 7.027845 7.980488 31 C 8.197764 10.675550 11.285237 10.585197 11.547812 32 H 7.361120 6.708200 5.274237 4.631741 3.697867 33 H 7.418455 7.315517 2.690449 4.966952 4.657374 34 H 2.936991 2.588793 4.475374 2.435086 2.754804 35 H 6.192227 2.679605 4.498736 6.012920 6.305214 36 H 3.745114 5.611340 3.076768 3.328992 4.064993 37 H 2.444160 6.549147 8.099199 5.260824 6.108001 38 H 4.422177 8.037822 9.404311 7.198159 8.111819 39 H 6.774822 9.876117 11.140241 9.474651 10.415065 40 H 7.130257 9.173999 8.990451 9.035200 9.972200 41 H 4.923405 7.132430 6.698672 6.582818 7.508782 42 H 5.270572 6.515618 2.260374 3.356440 3.554398 43 H 4.715319 6.956711 3.797953 2.586329 2.717158 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182137 6.613869 6.142421 0.000000 10 N 15.679915 14.229047 13.668382 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412422 12 C 1.322247 2.198672 1.340954 7.190831 14.595414 13 C 3.609401 2.432179 1.454941 4.901382 12.349325 14 C 4.488273 2.864727 2.437907 3.775630 11.377414 15 C 4.915802 3.692320 3.264248 3.600443 10.978680 16 C 5.555784 4.181393 4.192861 4.008371 11.112488 17 C 6.123275 5.109979 5.112273 4.808150 11.351682 18 C 6.363374 5.765163 5.467655 5.079924 11.220253 19 C 5.578236 5.239291 4.671290 5.041877 11.450031 20 C 4.687249 4.162614 3.462750 4.531711 11.493327 21 C 5.775285 4.322313 3.753788 2.410082 9.955252 22 C 7.085174 5.388925 5.041845 1.300433 8.874878 23 C 9.194618 7.251482 7.177753 2.308167 7.766595 24 C 9.301617 7.561646 7.250218 1.377877 6.863511 25 C 10.628343 8.973998 8.577697 2.459859 5.388410 26 C 11.808487 10.036466 9.746250 3.743122 4.831443 27 C 13.042381 11.338054 10.981309 4.881182 3.508998 28 C 13.212686 11.681925 11.180697 5.072627 2.595989 29 C 12.179947 10.794239 10.188465 4.225067 3.509228 30 C 10.852208 9.419756 8.846974 2.838720 4.832688 31 C 14.573812 13.090452 12.553261 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564549 16.168046 33 H 2.153096 3.226284 2.128820 7.334000 14.511117 34 H 5.897469 4.200866 4.476127 4.095690 11.190702 35 H 7.401841 6.849014 6.548159 5.492650 10.938415 36 H 6.015828 4.868342 4.027371 2.570681 9.722539 37 H 10.054381 8.028757 8.069379 3.351701 7.732272 38 H 11.851406 9.951286 9.797066 4.099508 5.634625 39 H 13.955146 12.179251 11.887906 5.847128 3.488652 40 H 12.498354 11.270004 10.563644 4.858481 3.489134 41 H 10.072574 8.790468 8.116058 2.463589 5.650710 42 H 3.932006 3.305299 2.070184 4.945782 12.132687 43 H 4.146394 2.796529 2.086435 5.127418 12.455975 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622931 1.516485 0.000000 15 C 4.630117 4.123097 2.682684 1.560916 0.000000 16 C 5.026389 5.057843 3.890889 2.586395 1.481512 17 C 5.718709 5.738913 4.980608 3.820034 2.454176 18 C 6.263349 5.854220 5.294641 4.365500 2.817862 19 C 5.706721 4.907818 4.480991 3.867425 2.423210 20 C 4.783574 3.852555 3.153213 2.665954 1.471819 21 C 5.471941 4.789795 2.596758 1.469773 1.577298 22 C 6.610768 6.175800 3.881190 2.616044 2.671868 23 C 8.507159 8.406339 6.082105 4.783921 4.869877 24 C 8.797496 8.378408 6.036764 4.829447 4.723203 25 C 10.196530 9.648348 7.316235 6.184792 5.964107 26 C 11.282956 10.874065 8.501314 7.331752 7.179573 27 C 12.574820 12.065585 9.705675 8.582994 8.358227 28 C 12.881599 12.164922 9.877424 8.846296 8.505693 29 C 11.952917 11.092594 8.887632 7.932418 7.518628 30 C 10.587763 9.787921 7.557961 6.561069 6.185834 31 C 14.280581 13.503618 11.239754 10.244321 9.867727 32 H 1.080353 3.137429 4.463951 4.873966 5.392512 33 H 3.152731 1.080371 2.872463 4.071838 4.445260 34 H 5.138955 5.500008 4.171093 2.766599 2.224217 35 H 7.325800 6.901741 6.326230 5.358699 3.800648 36 H 5.939824 4.879372 2.758618 2.181507 2.210486 37 H 9.279979 9.329162 7.023195 5.722592 5.843357 38 H 11.212624 10.992128 8.604744 7.386575 7.348166 39 H 13.428723 13.007954 10.624446 9.478424 9.295496 40 H 12.381687 11.370581 9.270314 8.414695 7.923678 41 H 9.910415 8.972883 6.839994 5.934794 5.484644 42 H 4.145069 2.665483 1.087028 2.177604 2.912044 43 H 3.901834 3.166311 1.093320 2.117274 3.552942 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733714 2.358429 1.332741 0.000000 21 C 2.635672 3.734944 4.063656 3.638043 2.650379 22 C 3.088517 4.138886 4.660723 4.591234 3.875163 23 C 4.716117 5.576555 6.321859 6.624562 6.135222 24 C 4.820669 5.567600 6.005690 6.185699 5.770114 25 C 6.076124 6.647908 6.898013 7.102333 6.836029 26 C 7.139409 7.692583 8.056577 8.377044 8.135985 27 C 8.347772 8.797945 9.028695 9.348796 9.199328 28 C 8.633193 8.990145 8.995289 9.218980 9.149587 29 C 7.788599 8.125513 7.983900 8.086999 8.024944 30 C 6.478561 6.915823 6.870178 6.947169 6.785882 31 C 9.999202 10.284288 10.206112 10.433973 10.433093 32 H 5.544849 6.156253 6.826804 6.427218 5.617220 33 H 5.554125 6.156206 6.029329 4.912705 3.902655 34 H 1.082994 2.110140 3.400628 3.841607 3.432884 35 H 3.304145 2.190325 1.088587 2.162421 3.331265 36 H 3.477784 4.390936 4.382282 3.706258 2.727280 37 H 5.538504 6.342314 7.177173 7.585996 7.140543 38 H 7.183506 7.806038 8.353862 8.743828 8.443985 39 H 9.205353 9.652988 9.955830 10.337514 10.192060 40 H 8.291076 8.544088 8.222474 8.238513 8.248256 41 H 5.939745 6.358141 6.163366 6.098070 5.930622 42 H 4.315982 5.255438 5.274540 4.259630 2.958268 43 H 4.670263 5.864395 6.283177 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216933 1.368221 0.000000 25 C 4.865865 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020291 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422140 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131474 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705485 4.230378 32 H 6.297342 7.325362 9.051896 9.463118 10.891658 33 H 5.004930 6.456864 8.791490 8.601567 9.775760 34 H 2.958413 3.054199 4.257342 4.664265 6.007802 35 H 4.882080 5.286690 6.702696 6.299629 7.006648 36 H 1.085501 2.132715 4.487614 3.914834 4.949154 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298359 4.843682 2.718528 2.735326 2.162844 39 H 8.231131 6.870147 5.065360 4.654251 3.406313 40 H 6.949294 6.155227 5.899456 4.635148 3.406690 41 H 4.468794 3.732990 4.043222 2.677204 2.147321 42 H 2.751395 4.143589 6.476995 6.201800 7.348601 43 H 3.087647 4.117422 6.093170 6.141847 7.421124 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915049 13.234403 13.614918 12.740925 11.365927 33 H 11.059602 12.181624 12.161572 11.015635 9.766386 34 H 6.925042 8.204838 8.662568 7.960923 6.634091 35 H 8.108425 8.964432 8.854802 7.867175 6.880896 36 H 6.273179 7.337284 7.316512 6.226934 4.935234 37 H 2.908843 4.244471 5.283968 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404176 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615827 9.730651 9.748926 8.657726 7.388370 43 H 8.524051 9.739907 9.983925 9.069984 7.752932 31 32 33 34 35 31 C 0.000000 32 H 15.027328 0.000000 33 H 13.451854 4.168926 0.000000 34 H 10.058670 5.528132 6.131037 0.000000 35 H 9.979318 7.856315 7.020193 4.186051 0.000000 36 H 8.635683 6.862996 4.858757 3.969432 5.130708 37 H 6.626227 9.746387 9.768475 4.951865 7.500213 38 H 4.586265 11.770355 11.275436 6.808222 8.465795 39 H 2.674211 14.048065 13.162903 8.981762 9.871626 40 H 2.674196 13.215020 11.195866 8.583502 8.043995 41 H 4.599858 10.737642 8.880247 6.245833 6.217677 42 H 11.057547 5.194270 2.568162 4.799990 6.248254 43 H 11.346408 4.809667 3.514624 4.755884 7.299957 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626610 2.240934 0.000000 39 H 8.338472 4.694439 2.459309 0.000000 40 H 6.546043 6.338464 4.959183 4.301992 0.000000 41 H 4.126851 4.792783 4.296608 4.958211 2.482294 42 H 2.485801 7.482417 8.850318 10.701500 8.920540 43 H 3.242058 6.968832 8.560798 10.613407 9.504291 41 42 43 41 H 0.000000 42 H 6.565304 0.000000 43 H 7.117659 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277850 0.0637786 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4069149597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2026 755. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000000130 -0.000001013 2 9 0.000000223 0.000001415 -0.000000079 3 9 0.000000265 0.000001221 0.000001002 4 8 0.000000071 0.000000904 -0.000000838 5 1 0.000000147 0.000001300 -0.000000849 6 7 0.000000467 0.000002469 0.000000052 7 7 0.000000195 0.000001962 -0.000000562 8 7 0.000000256 0.000001513 0.000000046 9 7 0.000000092 -0.000000773 -0.000000184 10 7 -0.000000497 -0.000003655 0.000000652 11 6 0.000000317 0.000002520 -0.000000326 12 6 0.000000315 0.000001928 0.000000313 13 6 0.000000148 0.000000964 0.000000006 14 6 0.000000089 0.000000667 -0.000000252 15 6 0.000000238 0.000000829 0.000000278 16 6 0.000000207 0.000001103 -0.000000089 17 6 0.000000117 0.000001307 0.000000148 18 6 0.000000093 0.000001161 0.000000802 19 6 0.000000339 0.000001122 0.000000963 20 6 0.000000288 0.000001280 0.000000973 21 6 -0.000000103 0.000000292 0.000000052 22 6 -0.000000033 -0.000000106 -0.000000232 23 6 -0.000000157 -0.000000884 -0.000000986 24 6 -0.000000325 -0.000001068 -0.000000429 25 6 -0.000000270 -0.000001599 -0.000000122 26 6 -0.000000406 -0.000001996 -0.000000573 27 6 -0.000000390 -0.000002449 -0.000000325 28 6 -0.000000411 -0.000002733 0.000000188 29 6 -0.000000375 -0.000002293 0.000000691 30 6 -0.000000175 -0.000001764 0.000000459 31 6 -0.000000474 -0.000003289 0.000000345 32 1 0.000000392 0.000002814 -0.000000712 33 1 0.000000371 0.000001888 0.000000812 34 1 0.000000121 0.000000992 -0.000000604 35 1 0.000000284 0.000001082 0.000001151 36 1 0.000000048 0.000000040 0.000000442 37 1 -0.000000254 -0.000001009 -0.000001362 38 1 -0.000000360 -0.000001939 -0.000001065 39 1 -0.000000454 -0.000002861 -0.000000697 40 1 -0.000000321 -0.000002394 0.000001068 41 1 -0.000000207 -0.000001429 0.000000688 42 1 0.000000185 0.000000838 0.000000483 43 1 0.000000075 0.000000758 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000044 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 241 DE= 6.82D-12 DEPred=-4.34D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00041 0.00185 0.00229 0.00473 Eigenvalues --- 0.00681 0.00868 0.01396 0.01533 0.01586 Eigenvalues --- 0.01672 0.01767 0.01833 0.01887 0.01960 Eigenvalues --- 0.01967 0.02010 0.02084 0.02124 0.02154 Eigenvalues --- 0.02176 0.02188 0.02203 0.02270 0.02342 Eigenvalues --- 0.02381 0.02580 0.02724 0.02886 0.03128 Eigenvalues --- 0.03225 0.03502 0.03827 0.04792 0.05231 Eigenvalues --- 0.05545 0.05876 0.06359 0.06492 0.07075 Eigenvalues --- 0.07314 0.07606 0.08755 0.09667 0.11429 Eigenvalues --- 0.12330 0.12699 0.13182 0.13840 0.14571 Eigenvalues --- 0.15040 0.15144 0.15391 0.15864 0.16000 Eigenvalues --- 0.16056 0.17156 0.17683 0.18612 0.19853 Eigenvalues --- 0.20819 0.21628 0.22141 0.22246 0.22593 Eigenvalues --- 0.22965 0.23697 0.24297 0.24675 0.24926 Eigenvalues --- 0.25256 0.25662 0.26266 0.27529 0.28912 Eigenvalues --- 0.29450 0.30151 0.30750 0.31097 0.31872 Eigenvalues --- 0.32288 0.33367 0.33637 0.34189 0.34643 Eigenvalues --- 0.34999 0.35084 0.35139 0.35413 0.35462 Eigenvalues --- 0.35478 0.35560 0.35818 0.35889 0.36111 Eigenvalues --- 0.36270 0.36431 0.37133 0.40857 0.41578 Eigenvalues --- 0.42104 0.42507 0.44462 0.45353 0.45833 Eigenvalues --- 0.46791 0.47234 0.47844 0.48807 0.49146 Eigenvalues --- 0.49246 0.49803 0.50199 0.52175 0.52609 Eigenvalues --- 0.53586 0.55751 0.56299 0.61313 0.62458 Eigenvalues --- 0.63919 0.67052 1.29110 Eigenvalue 1 is 3.48D-07 Eigenvector: D87 D88 D85 D86 D7 1 0.44293 0.41204 0.39434 0.36345 0.14684 D22 D6 D21 D25 D20 1 -0.13704 0.13426 -0.13145 -0.13062 -0.12704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.88831501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.41609 0.56226 0.02165 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.29515 R2 3.23907 -0.00000 0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 -0.00000 -0.00000 0.00000 0.00000 2.54985 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 -0.00000 -0.00000 0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 0.00000 2.56106 R8 2.49868 0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94970 -0.00000 -0.00000 0.00000 0.00000 2.94970 R22 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00000 -0.00000 2.79965 R24 2.78133 -0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 -0.00000 -0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 -0.00000 -0.00000 -0.00000 -0.00000 2.74577 R29 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51852 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00033 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.660787D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647492 5.300806 7.297098 2 9 0 -1.111880 7.920043 3.842943 3 9 0 3.888192 9.620397 3.883487 4 8 0 3.115704 5.624547 4.903911 5 1 0 3.257681 5.387606 3.965792 6 7 0 5.256043 7.457569 0.950129 7 7 0 4.349638 6.053489 2.457980 8 7 0 4.951279 7.088913 3.082041 9 7 0 2.054268 7.542765 8.479323 10 7 0 -0.391458 9.413753 15.446296 11 6 0 4.555644 6.320514 1.180924 12 6 0 5.483208 7.915224 2.169671 13 6 0 4.939658 7.174060 4.534442 14 6 0 3.540005 6.927141 5.063336 15 6 0 2.419444 8.005256 4.927425 16 6 0 1.063671 7.508739 4.595419 17 6 0 0.117012 8.359226 4.155094 18 6 0 0.345138 9.790616 4.256536 19 6 0 1.632670 10.179554 4.202605 20 6 0 2.658401 9.344310 4.365209 21 6 0 3.075599 7.577940 6.296632 22 6 0 2.296462 6.917841 7.364900 23 6 0 1.009602 5.522438 8.872505 24 6 0 1.323948 6.765017 9.351267 25 6 0 0.953302 7.318419 10.667576 26 6 0 0.295436 6.536278 11.626458 27 6 0 -0.053642 7.070302 12.856472 28 6 0 0.257488 8.404906 13.144067 29 6 0 0.917686 9.195961 12.197698 30 6 0 1.261099 8.651209 10.969416 31 6 0 -0.102011 8.963680 14.419313 32 1 0 4.187636 5.673179 0.398178 33 1 0 6.010835 8.819157 2.437472 34 1 0 0.834830 6.457902 4.722888 35 1 0 -0.486482 10.426406 4.555199 36 1 0 3.702654 8.372135 6.689531 37 1 0 0.445875 4.733586 9.348512 38 1 0 0.055846 5.499316 11.418132 39 1 0 -0.562269 6.461553 13.595339 40 1 0 1.156347 10.228386 12.427235 41 1 0 1.771871 9.254436 10.228523 42 1 0 5.325958 8.149118 4.820213 43 1 0 5.585124 6.392306 4.943811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138650 0.000000 3 F 5.944102 5.281436 0.000000 4 O 2.826269 4.926197 4.195810 0.000000 5 H 3.701060 5.051870 4.280285 0.977940 0.000000 6 N 7.612968 7.009472 3.892741 4.855246 4.168023 7 N 5.593317 5.935514 3.868829 2.772934 1.977186 8 N 5.646153 6.166980 2.860224 2.972022 2.558072 9 N 2.567002 5.626975 5.366707 4.194016 5.144402 10 N 9.353238 11.721262 12.331125 11.738830 12.701498 11 C 6.848704 6.462636 4.317241 4.051966 3.210999 12 C 6.916531 6.804046 2.896352 4.281162 3.816788 13 C 4.688252 6.136430 2.741147 2.421633 2.518695 14 C 3.349070 4.910728 2.960896 1.379202 1.911669 15 C 3.677677 3.695079 2.419857 2.480545 2.911953 16 C 3.537638 2.338464 3.597758 2.802889 3.115978 17 C 4.644189 1.341826 3.985739 4.126905 4.327836 18 C 5.576696 2.406866 3.566703 5.044924 5.287148 19 C 5.777394 3.573136 2.345607 4.841415 5.065521 20 C 5.095864 4.064027 1.349320 3.786285 4.021712 21 C 2.868058 4.865450 3.264232 2.399380 3.203675 22 C 1.743720 5.002538 4.685899 2.898315 3.849610 23 C 1.714039 5.962021 7.068935 4.493977 5.398877 24 C 2.543266 6.132616 6.680207 4.928492 5.885570 25 C 3.989083 7.155595 7.741870 6.384749 7.345210 26 C 4.700830 8.029848 9.075973 7.346959 8.293380 27 C 6.077138 9.115132 10.126969 8.682061 9.635379 28 C 6.764214 9.413882 10.020867 9.154232 10.116620 29 C 6.302438 8.691895 8.839126 8.413418 9.367146 30 C 4.986022 7.546671 7.619142 7.027843 7.980488 31 C 8.197765 10.675609 11.285240 10.585196 11.547811 32 H 7.361120 6.708180 5.274237 4.631742 3.697869 33 H 7.418458 7.315519 2.690457 4.966954 4.657376 34 H 2.936979 2.588791 4.475376 2.435084 2.754803 35 H 6.192223 2.679606 4.498735 6.012919 6.305209 36 H 3.745115 5.611344 3.076762 3.328992 4.064993 37 H 2.444160 6.549152 8.099195 5.260825 6.108001 38 H 4.422178 8.037847 9.404310 7.198158 8.111819 39 H 6.774822 9.876158 11.140241 9.474650 10.415065 40 H 7.130257 9.174060 8.990454 9.035199 9.972200 41 H 4.923404 7.132479 6.698673 6.582816 7.508782 42 H 5.270574 6.515619 2.260374 3.356440 3.554399 43 H 4.715324 6.956705 3.797952 2.586326 2.717155 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613867 6.142419 0.000000 10 N 15.679916 14.229045 13.668377 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412423 12 C 1.322246 2.198672 1.340954 7.190832 14.595412 13 C 3.609401 2.432179 1.454941 4.901378 12.349315 14 C 4.488275 2.864726 2.437907 3.775629 11.377412 15 C 4.915805 3.692317 3.264248 3.600448 10.978692 16 C 5.555785 4.181385 4.192859 4.008385 11.112516 17 C 6.123269 5.109965 5.112267 4.808172 11.351731 18 C 6.363366 5.765149 5.467648 5.079950 11.220309 19 C 5.578229 5.239279 4.671284 5.041896 11.450071 20 C 4.687249 4.162608 3.462748 4.531719 11.493344 21 C 5.775286 4.322312 3.753788 2.410081 9.955251 22 C 7.085175 5.388924 5.041845 1.300433 8.874878 23 C 9.194620 7.251482 7.177753 2.308168 7.766597 24 C 9.301619 7.561645 7.250216 1.377877 6.863512 25 C 10.628345 8.973997 8.577694 2.459860 5.388411 26 C 11.808489 10.036465 9.746248 3.743123 4.831444 27 C 13.042383 11.338052 10.981306 4.881183 3.508998 28 C 13.212688 11.681923 11.180692 5.072627 2.595989 29 C 12.179949 10.794236 10.188461 4.225067 3.509228 30 C 10.852210 9.419754 8.846970 2.838719 4.832688 31 C 14.573813 13.090450 12.553256 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564549 16.168050 33 H 2.153096 3.226284 2.128819 7.334000 14.511112 34 H 5.897472 4.200862 4.476126 4.095700 11.190724 35 H 7.401833 6.849000 6.548152 5.492681 10.938487 36 H 6.015828 4.868340 4.027370 2.570678 9.722533 37 H 10.054384 8.028757 8.069380 3.351701 7.732274 38 H 11.851408 9.951285 9.797065 4.099509 5.634626 39 H 13.955148 12.179250 11.887903 5.847128 3.488653 40 H 12.498356 11.270001 10.563638 4.858481 3.489134 41 H 10.072576 8.790466 8.116054 2.463588 5.650710 42 H 3.932007 3.305299 2.070184 4.945777 12.132675 43 H 4.146393 2.796529 2.086434 5.127411 12.455957 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481679 2.537107 0.000000 14 C 4.058650 3.622932 1.516485 0.000000 15 C 4.630116 4.123101 2.682685 1.560916 0.000000 16 C 5.026384 5.057845 3.890888 2.586394 1.481512 17 C 5.718697 5.738911 4.980606 3.820033 2.454177 18 C 6.263335 5.854217 5.294640 4.365500 2.817862 19 C 5.706709 4.907815 4.480991 3.867424 2.423210 20 C 4.783570 3.852558 3.153213 2.665954 1.471819 21 C 5.471940 4.789796 2.596758 1.469773 1.577297 22 C 6.610769 6.175801 3.881189 2.616043 2.671868 23 C 8.507160 8.406340 6.082104 4.783921 4.869876 24 C 8.797497 8.378409 6.036761 4.829446 4.723207 25 C 10.196531 9.648348 7.316229 6.184791 5.964114 26 C 11.282957 10.874065 8.501309 7.331751 7.179579 27 C 12.574821 12.065584 9.705669 8.582993 8.358235 28 C 12.881601 12.164921 9.877416 8.846295 8.505703 29 C 11.952918 11.092592 8.887623 7.932416 7.518639 30 C 10.587764 9.787920 7.557953 6.561067 6.185844 31 C 14.280582 13.503616 11.239744 10.244320 9.867738 32 H 1.080353 3.137429 4.463951 4.873966 5.392510 33 H 3.152731 1.080371 2.872463 4.071840 4.445265 34 H 5.138954 5.500011 4.171092 2.766598 2.224217 35 H 7.325785 6.901737 6.326230 5.358699 3.800648 36 H 5.939823 4.879372 2.758618 2.181507 2.210485 37 H 9.279981 9.329164 7.023195 5.722592 5.843356 38 H 11.212626 10.992129 8.604741 7.386574 7.348170 39 H 13.428724 13.007953 10.624440 9.478423 9.295503 40 H 12.381688 11.370579 9.270304 8.414693 7.923691 41 H 9.910416 8.972881 6.839985 5.934792 5.484655 42 H 4.145069 2.665484 1.087028 2.177605 2.912047 43 H 3.901833 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758861 2.369192 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734947 4.063662 3.638047 2.650380 22 C 3.088521 4.138895 4.660733 4.591242 3.875164 23 C 4.716119 5.576563 6.321869 6.624568 6.135223 24 C 4.820680 5.567621 6.005714 6.185716 5.770121 25 C 6.076141 6.647938 6.898048 7.102357 6.836039 26 C 7.139424 7.692611 8.056609 8.377067 8.135994 27 C 8.347791 8.797979 9.028734 9.348824 9.199340 28 C 8.633217 8.990187 8.995337 9.219015 9.149602 29 C 7.788625 8.125558 7.983952 8.087037 8.024960 30 C 6.478584 6.915863 6.870225 6.947203 6.785897 31 C 9.999228 10.284334 10.206166 10.434011 10.433110 32 H 5.544842 6.156236 6.826786 6.427203 5.617213 33 H 5.554130 6.156209 6.029332 4.912708 3.902661 34 H 1.082994 2.110139 3.400627 3.841606 3.432885 35 H 3.304145 2.190325 1.088587 2.162421 3.331264 36 H 3.477785 4.390941 4.382290 3.706264 2.727281 37 H 5.538505 6.342318 7.177180 7.586000 7.140543 38 H 7.183516 7.806058 8.353885 8.743845 8.443992 39 H 9.205370 9.653021 9.955867 10.337540 10.192071 40 H 8.291104 8.544138 8.222532 8.238556 8.248274 41 H 5.939770 6.358184 6.163415 6.098107 5.930638 42 H 4.315983 5.255440 5.274545 4.259635 2.958272 43 H 4.670261 5.864392 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424052 0.000000 24 C 3.613851 2.216933 1.368221 0.000000 25 C 4.865865 3.587787 2.539881 1.475229 0.000000 26 C 6.100935 4.723407 3.020291 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422141 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488232 5.517862 4.955818 3.765197 2.422335 30 C 5.126326 4.131474 3.774849 2.485975 1.400777 31 C 8.831502 7.726764 6.621549 5.705486 4.230378 32 H 6.297341 7.325362 9.051897 9.463119 10.891660 33 H 5.004932 6.456865 8.791492 8.601567 9.775759 34 H 2.958412 3.054200 4.257342 4.664273 6.007815 35 H 4.882087 5.286703 6.702708 6.299658 7.006691 36 H 1.085501 2.132714 4.487613 3.914832 4.949151 37 H 4.931507 3.482866 1.080120 2.213082 2.945975 38 H 6.298360 4.843683 2.718529 2.735327 2.162844 39 H 8.231131 6.870147 5.065360 4.654251 3.406313 40 H 6.949294 6.155226 5.899456 4.635148 3.406690 41 H 4.468793 3.732990 4.043222 2.677204 2.147321 42 H 2.751395 4.143588 6.476994 6.201796 7.348595 43 H 3.087648 4.117421 6.093169 6.141841 7.421115 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455466 3.722566 32 H 11.915050 13.234405 13.614921 12.740928 11.365929 33 H 11.059601 12.181623 12.161569 11.015632 9.766384 34 H 6.925054 8.204853 8.662587 7.960943 6.634109 35 H 8.108465 8.964481 8.854864 7.867241 6.880955 36 H 6.273177 7.337281 7.316507 6.226929 4.935229 37 H 2.908843 4.244472 5.283968 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393443 2.147254 1.083371 42 H 8.615822 9.730643 9.748916 8.657715 7.388361 43 H 8.524042 9.739896 9.983910 9.069969 7.752919 31 32 33 34 35 31 C 0.000000 32 H 15.027332 0.000000 33 H 13.451850 4.168926 0.000000 34 H 10.058691 5.528129 6.131042 0.000000 35 H 9.979386 7.856295 7.020195 4.186050 0.000000 36 H 8.635678 6.862994 4.858758 3.969431 5.130718 37 H 6.626228 9.746388 9.768476 4.951863 7.500222 38 H 4.586265 11.770356 11.275437 6.808229 8.465824 39 H 2.674212 14.048067 13.162902 8.981775 9.871673 40 H 2.674196 13.215023 11.195862 8.583524 8.044069 41 H 4.599858 10.737644 8.880245 6.245852 6.217739 42 H 11.057536 5.194270 2.568163 4.799991 6.248259 43 H 11.346392 4.809666 3.514622 4.755881 7.299958 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626610 2.240935 0.000000 39 H 8.338470 4.694440 2.459309 0.000000 40 H 6.546037 6.338464 4.959183 4.301992 0.000000 41 H 4.126844 4.792783 4.296608 4.958211 2.482294 42 H 2.485801 7.482417 8.850315 10.701492 8.920527 43 H 3.242060 6.968832 8.560793 10.613396 9.504274 41 42 43 41 H 0.000000 42 H 6.565294 0.000000 43 H 7.117645 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277843 0.0637785 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4063592702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2025 778. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2724 80. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000260 -0.000001061 2 9 0.000000246 0.000001486 -0.000000037 3 9 0.000000249 0.000001171 0.000001011 4 8 0.000000020 0.000000942 -0.000000637 5 1 0.000000128 0.000001340 -0.000001001 6 7 0.000000392 0.000002677 -0.000000041 7 7 0.000000374 0.000002114 -0.000000453 8 7 0.000000299 0.000001477 -0.000000280 9 7 -0.000000179 -0.000000761 0.000000268 10 7 -0.000000603 -0.000003655 0.000000648 11 6 0.000000171 0.000002185 -0.000000341 12 6 0.000000291 0.000002017 0.000000868 13 6 0.000000195 0.000000982 -0.000000057 14 6 0.000000167 0.000000622 -0.000000260 15 6 0.000000251 0.000000881 0.000000121 16 6 0.000000150 0.000001010 -0.000000166 17 6 0.000000157 0.000001449 0.000000168 18 6 0.000000126 0.000000974 0.000000826 19 6 0.000000278 0.000001341 0.000001158 20 6 0.000000293 0.000001086 0.000000770 21 6 0.000000077 0.000000332 0.000000061 22 6 -0.000000056 -0.000000237 -0.000000390 23 6 -0.000000145 -0.000000708 -0.000000770 24 6 -0.000000294 -0.000000992 -0.000000547 25 6 -0.000000252 -0.000001688 -0.000000229 26 6 -0.000000312 -0.000001978 -0.000000612 27 6 -0.000000345 -0.000002520 -0.000000374 28 6 -0.000000423 -0.000002584 0.000000299 29 6 -0.000000406 -0.000002346 0.000000651 30 6 -0.000000225 -0.000001713 0.000000478 31 6 -0.000000333 -0.000003313 0.000000218 32 1 0.000000427 0.000002778 -0.000000799 33 1 0.000000335 0.000001849 0.000000702 34 1 0.000000124 0.000000943 -0.000000612 35 1 0.000000268 0.000001139 0.000001137 36 1 0.000000025 0.000000018 0.000000420 37 1 -0.000000237 -0.000001043 -0.000001392 38 1 -0.000000356 -0.000001953 -0.000001076 39 1 -0.000000519 -0.000002876 -0.000000683 40 1 -0.000000304 -0.000002380 0.000001079 41 1 -0.000000207 -0.000001439 0.000000747 42 1 0.000000124 0.000000804 0.000000470 43 1 0.000000087 0.000000827 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000074 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 187 188 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 242 Trust test= 0.00D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00027 0.00207 0.00220 0.00427 Eigenvalues --- 0.00507 0.00833 0.01334 0.01478 0.01565 Eigenvalues --- 0.01688 0.01744 0.01804 0.01872 0.01935 Eigenvalues --- 0.01951 0.02023 0.02058 0.02118 0.02153 Eigenvalues --- 0.02176 0.02182 0.02203 0.02250 0.02354 Eigenvalues --- 0.02409 0.02532 0.02707 0.02896 0.03111 Eigenvalues --- 0.03217 0.03591 0.03633 0.04711 0.05286 Eigenvalues --- 0.05632 0.05903 0.06366 0.06449 0.06934 Eigenvalues --- 0.07293 0.07654 0.08811 0.09669 0.11435 Eigenvalues --- 0.12253 0.12613 0.13189 0.13828 0.14579 Eigenvalues --- 0.15089 0.15138 0.15384 0.15871 0.16001 Eigenvalues --- 0.16062 0.17423 0.17748 0.18617 0.19590 Eigenvalues --- 0.20934 0.21646 0.22177 0.22300 0.22534 Eigenvalues --- 0.22977 0.23674 0.24121 0.24498 0.24969 Eigenvalues --- 0.25224 0.25698 0.26172 0.27591 0.28875 Eigenvalues --- 0.29332 0.30077 0.30369 0.30991 0.31308 Eigenvalues --- 0.32321 0.33511 0.33515 0.34177 0.34553 Eigenvalues --- 0.35000 0.35096 0.35127 0.35412 0.35422 Eigenvalues --- 0.35474 0.35538 0.35806 0.35885 0.36138 Eigenvalues --- 0.36265 0.36559 0.37341 0.40775 0.41217 Eigenvalues --- 0.42073 0.42516 0.43899 0.45418 0.45914 Eigenvalues --- 0.46668 0.46930 0.47833 0.48800 0.48912 Eigenvalues --- 0.49360 0.49806 0.50651 0.52181 0.52507 Eigenvalues --- 0.53227 0.55816 0.56197 0.61442 0.62573 Eigenvalues --- 0.63757 0.66814 1.28892 Eigenvalue 1 is 6.99D-07 Eigenvector: D87 D85 D88 D86 D72 1 0.39677 0.34894 0.34500 0.29717 0.18117 D7 D22 D25 D20 D23 1 0.15426 -0.14661 -0.14540 -0.14050 -0.13929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.21522851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00031947 RMS(Int)= 0.00000002 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 3.29515 0.00000 0.00000 0.00001 0.00001 3.29517 R2 3.23907 0.00000 0.00000 0.00003 0.00003 3.23909 R3 2.53568 -0.00000 0.00000 0.00002 0.00002 2.53570 R4 2.54985 -0.00000 0.00000 -0.00002 -0.00002 2.54983 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00003 -0.00003 2.60629 R7 2.56106 0.00000 0.00000 0.00003 0.00003 2.56109 R8 2.49868 0.00000 0.00000 0.00004 0.00004 2.49872 R9 2.55185 -0.00000 0.00000 -0.00003 -0.00003 2.55182 R10 2.49602 -0.00000 0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00002 -0.00002 2.53402 R12 2.74944 0.00000 0.00000 0.00003 0.00003 2.74947 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00001 0.00001 2.18837 R16 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R20 2.06608 -0.00000 0.00000 -0.00001 -0.00001 2.06606 R21 2.94970 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 0.00000 0.00002 0.00002 2.77749 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00001 2.78132 R25 2.98066 -0.00000 0.00000 -0.00005 -0.00005 2.98061 R26 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 0.00001 0.00001 2.04657 R28 2.74577 -0.00000 0.00000 -0.00005 -0.00005 2.74572 R29 2.54371 0.00000 0.00000 0.00003 0.00003 2.54374 R30 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R31 2.51851 0.00000 0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R33 2.05130 -0.00000 0.00000 -0.00002 -0.00002 2.05128 R34 2.58556 -0.00000 0.00000 -0.00001 -0.00001 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78778 -0.00000 0.00000 0.00001 0.00001 2.78779 R37 2.64831 -0.00000 0.00000 0.00000 0.00000 2.64831 R38 2.64708 0.00000 0.00000 0.00000 0.00000 2.64709 R39 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00001 0.00001 2.04938 R41 2.64608 -0.00000 0.00000 -0.00002 -0.00002 2.64606 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64376 -0.00000 0.00000 -0.00004 -0.00004 2.64372 R44 2.71734 -0.00000 0.00000 -0.00006 -0.00006 2.71728 R45 2.62078 -0.00000 0.00000 -0.00001 -0.00001 2.62077 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04727 -0.00000 0.00000 -0.00001 -0.00001 2.04726 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.87030 -0.00000 0.00000 -0.00008 -0.00008 1.87023 A3 1.79478 -0.00000 0.00000 -0.00002 -0.00002 1.79475 A4 1.79499 0.00000 0.00000 0.00001 0.00001 1.79500 A5 1.91218 0.00000 0.00000 0.00001 0.00001 1.91219 A6 2.09745 -0.00000 0.00000 0.00002 0.00002 2.09747 A7 2.27353 -0.00000 0.00000 -0.00003 -0.00003 2.27350 A8 1.94955 0.00000 0.00000 0.00002 0.00002 1.94958 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 -0.00000 0.00000 -0.00005 -0.00005 2.15956 A11 2.12498 0.00000 0.00000 0.00005 0.00005 2.12503 A12 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00007 -0.00007 2.21688 A14 2.14201 0.00000 0.00000 0.00007 0.00007 2.14208 A15 1.92410 -0.00000 0.00000 0.00001 0.00001 1.92411 A16 1.88819 0.00000 0.00000 -0.00001 -0.00001 1.88818 A17 1.90415 0.00000 0.00000 -0.00001 -0.00001 1.90414 A18 1.96314 -0.00000 0.00000 0.00000 0.00000 1.96315 A19 1.87327 0.00000 0.00000 0.00001 0.00001 1.87328 A20 1.91043 -0.00000 0.00000 -0.00001 -0.00001 1.91042 A21 1.97949 0.00000 0.00000 0.00001 0.00001 1.97950 A22 2.00580 0.00000 0.00000 -0.00004 -0.00004 2.00576 A23 2.00202 -0.00000 0.00000 0.00001 0.00001 2.00202 A24 2.11736 -0.00000 0.00000 -0.00002 -0.00002 2.11734 A25 2.10852 0.00000 0.00000 0.00005 0.00005 2.10857 A26 2.03196 0.00000 0.00000 -0.00005 -0.00005 2.03191 A27 2.14730 -0.00000 0.00000 0.00002 0.00002 2.14732 A28 1.94753 0.00000 0.00000 0.00002 0.00002 1.94755 A29 2.07651 -0.00000 0.00000 0.00002 0.00002 2.07653 A30 2.10660 -0.00000 0.00000 -0.00003 -0.00003 2.10657 A31 2.10011 -0.00000 0.00000 0.00002 0.00002 2.10013 A32 2.08539 0.00000 0.00000 -0.00002 -0.00002 2.08538 A33 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A34 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A35 2.07426 -0.00000 0.00000 0.00004 0.00004 2.07430 A36 2.08172 0.00000 0.00000 -0.00003 -0.00003 2.08168 A37 2.01753 0.00000 0.00000 0.00000 0.00000 2.01753 A38 2.06528 0.00000 0.00000 0.00004 0.00004 2.06532 A39 2.18090 -0.00000 0.00000 -0.00007 -0.00007 2.18083 A40 2.15339 -0.00000 0.00000 0.00002 0.00002 2.15341 A41 2.06066 -0.00000 0.00000 -0.00005 -0.00005 2.06060 A42 2.12901 0.00000 0.00000 0.00006 0.00006 2.12907 A43 2.08499 0.00000 0.00000 -0.00002 -0.00002 2.08497 A44 2.18385 0.00000 0.00000 0.00002 0.00002 2.18387 A45 2.03214 -0.00000 0.00000 -0.00004 -0.00004 2.03210 A46 2.12844 0.00000 0.00000 0.00004 0.00004 2.12847 A47 1.93510 -0.00000 0.00000 -0.00003 -0.00003 1.93507 A48 1.94950 0.00000 0.00000 0.00001 0.00001 1.94950 A49 1.99286 -0.00000 0.00000 -0.00002 -0.00002 1.99285 A50 2.19238 0.00000 0.00000 -0.00000 -0.00000 2.19238 A51 2.09787 0.00000 0.00000 0.00002 0.00002 2.09789 A52 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A53 2.10001 -0.00000 0.00000 -0.00002 -0.00002 2.09998 A54 2.25103 0.00000 0.00000 0.00002 0.00002 2.25105 A55 1.99650 0.00000 0.00000 -0.00001 -0.00001 1.99649 A56 2.07839 0.00000 0.00000 0.00005 0.00005 2.07843 A57 2.20828 -0.00000 0.00000 -0.00004 -0.00004 2.20825 A58 2.11659 -0.00000 0.00000 -0.00003 -0.00003 2.11655 A59 2.08746 0.00000 0.00000 0.00004 0.00004 2.08750 A60 2.07914 -0.00000 0.00000 -0.00001 -0.00001 2.07913 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A63 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A64 2.08711 -0.00000 0.00000 -0.00001 -0.00001 2.08711 A65 2.10227 -0.00000 0.00000 -0.00002 -0.00002 2.10226 A66 2.09380 0.00000 0.00000 0.00002 0.00002 2.09382 A67 2.10000 0.00000 0.00000 0.00002 0.00002 2.10002 A68 2.09090 0.00000 0.00000 0.00001 0.00001 2.09091 A69 2.09228 -0.00000 0.00000 -0.00002 -0.00002 2.09226 A70 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A71 2.09334 0.00000 0.00000 0.00002 0.00002 2.09336 A72 2.10252 -0.00000 0.00000 -0.00001 -0.00001 2.10251 A73 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A74 2.07832 0.00000 0.00000 0.00002 0.00002 2.07834 A75 2.09869 -0.00000 0.00000 -0.00002 -0.00002 2.09867 A76 3.14168 -0.00000 0.00000 0.00004 0.00004 3.14172 A77 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00861 0.00000 0.00000 0.00001 0.00001 0.00861 D2 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D3 -0.00905 0.00000 0.00000 0.00008 0.00008 -0.00897 D4 3.13171 -0.00000 0.00000 -0.00002 -0.00002 3.13169 D5 -0.89805 0.00000 0.00000 -0.00016 -0.00016 -0.89821 D6 1.64438 -0.00000 0.00000 -0.00023 -0.00023 1.64415 D7 2.86394 -0.00000 0.00000 -0.00027 -0.00027 2.86367 D8 -0.00674 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D9 3.13456 0.00000 0.00000 0.00007 0.00007 3.13464 D10 0.00551 -0.00000 0.00000 0.00004 0.00004 0.00555 D11 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00130 0.00000 0.00000 0.00005 0.00005 -0.00125 D13 3.13373 -0.00000 0.00000 0.00004 0.00004 3.13377 D14 0.00508 -0.00000 0.00000 -0.00003 -0.00003 0.00505 D15 -3.13623 -0.00000 0.00000 -0.00011 -0.00011 -3.13634 D16 -0.00283 0.00000 0.00000 -0.00006 -0.00006 -0.00289 D17 3.13426 -0.00000 0.00000 -0.00002 -0.00002 3.13424 D18 -3.13699 0.00000 0.00000 -0.00005 -0.00005 -3.13704 D19 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00010 D20 -0.82765 -0.00000 0.00000 0.00025 0.00025 -0.82740 D21 -2.98093 0.00000 0.00000 0.00024 0.00024 -2.98068 D22 1.22529 -0.00000 0.00000 0.00027 0.00027 1.22556 D23 2.30584 -0.00000 0.00000 0.00023 0.00023 2.30607 D24 0.15256 -0.00000 0.00000 0.00023 0.00023 0.15279 D25 -1.92440 -0.00000 0.00000 0.00025 0.00025 -1.92416 D26 -0.00558 -0.00000 0.00000 -0.00009 -0.00009 -0.00567 D27 -3.13537 -0.00000 0.00000 -0.00008 -0.00008 -3.13545 D28 -0.00170 0.00000 0.00000 0.00015 0.00015 -0.00154 D29 -3.13784 0.00000 0.00000 0.00012 0.00012 -3.13773 D30 1.20780 -0.00000 0.00000 0.00006 0.00006 1.20786 D31 -1.29199 0.00000 0.00000 0.00014 0.00014 -1.29184 D32 -2.59606 0.00000 0.00000 0.00016 0.00016 -2.59591 D33 -2.96639 -0.00000 0.00000 0.00006 0.00006 -2.96633 D34 0.81701 -0.00000 0.00000 0.00014 0.00014 0.81715 D35 -0.48707 0.00000 0.00000 0.00016 0.00016 -0.48691 D36 -0.86412 -0.00000 0.00000 0.00006 0.00006 -0.86406 D37 2.91928 -0.00000 0.00000 0.00014 0.00014 2.91942 D38 1.61520 0.00000 0.00000 0.00016 0.00016 1.61536 D39 -0.03992 -0.00000 0.00000 -0.00004 -0.00004 -0.03996 D40 -2.56012 -0.00000 0.00000 -0.00002 -0.00002 -2.56014 D41 2.45096 -0.00000 0.00000 -0.00011 -0.00011 2.45085 D42 -0.06924 -0.00000 0.00000 -0.00009 -0.00009 -0.06933 D43 0.07405 0.00000 0.00000 0.00010 0.00010 0.07415 D44 2.66946 0.00000 0.00000 0.00007 0.00007 2.66953 D45 -2.39736 -0.00000 0.00000 -0.00000 -0.00000 -2.39736 D46 0.19805 -0.00000 0.00000 -0.00003 -0.00003 0.19802 D47 -2.87008 -0.00000 0.00000 0.00001 0.00001 -2.87007 D48 0.28660 0.00000 0.00000 -0.00006 -0.00006 0.28654 D49 -0.28107 -0.00000 0.00000 0.00000 0.00000 -0.28107 D50 2.87561 -0.00000 0.00000 -0.00007 -0.00007 2.87554 D51 2.29942 -0.00000 0.00000 0.00001 0.00001 2.29943 D52 -0.82709 -0.00000 0.00000 -0.00007 -0.00007 -0.82715 D53 0.06214 0.00000 0.00000 -0.00004 -0.00004 0.06210 D54 3.06653 0.00000 0.00000 -0.00014 -0.00014 3.06639 D55 -2.48426 0.00000 0.00000 -0.00000 -0.00000 -2.48426 D56 0.52014 0.00000 0.00000 -0.00010 -0.00010 0.52003 D57 1.22943 0.00000 0.00000 -0.00003 -0.00003 1.22940 D58 -2.04937 0.00000 0.00000 -0.00013 -0.00013 -2.04950 D59 -0.20650 0.00000 0.00000 -0.00009 -0.00009 -0.20658 D60 -2.55850 0.00000 0.00000 -0.00010 -0.00010 -2.55861 D61 2.32194 0.00000 0.00000 -0.00006 -0.00006 2.32188 D62 -0.03007 0.00000 0.00000 -0.00008 -0.00008 -0.03015 D63 3.13396 0.00000 0.00000 -0.00001 -0.00001 3.13395 D64 -0.21001 0.00000 0.00000 0.00001 0.00001 -0.20999 D65 -0.02282 0.00000 0.00000 0.00006 0.00006 -0.02276 D66 2.91640 -0.00000 0.00000 0.00008 0.00008 2.91648 D67 -2.83375 -0.00000 0.00000 0.00008 0.00008 -2.83367 D68 0.50800 0.00000 0.00000 0.00024 0.00024 0.50825 D69 0.50609 0.00000 0.00000 0.00006 0.00006 0.50614 D70 -2.43534 0.00000 0.00000 0.00022 0.00022 -2.43512 D71 -0.27035 -0.00000 0.00000 -0.00017 -0.00017 -0.27052 D72 2.65605 -0.00000 0.00000 -0.00033 -0.00033 2.65572 D73 2.74673 0.00000 0.00000 0.00007 0.00007 2.74680 D74 -0.25209 -0.00000 0.00000 0.00019 0.00019 -0.25191 D75 -0.11265 0.00000 0.00000 0.00008 0.00008 -0.11257 D76 3.01570 0.00000 0.00000 0.00007 0.00007 3.01578 D77 1.20691 0.00000 0.00000 0.00012 0.00012 1.20703 D78 -1.94792 0.00000 0.00000 0.00011 0.00011 -1.94781 D79 -2.72995 0.00000 0.00000 0.00012 0.00012 -2.72983 D80 0.39840 0.00000 0.00000 0.00011 0.00011 0.39851 D81 0.00814 -0.00000 0.00000 -0.00015 -0.00015 0.00799 D82 -3.13938 -0.00000 0.00000 -0.00011 -0.00011 -3.13949 D83 -3.13254 0.00000 0.00000 -0.00004 -0.00004 -3.13258 D84 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D85 -3.06060 -0.00000 0.00000 -0.00009 -0.00009 -3.06070 D86 0.08231 0.00000 0.00000 0.00001 0.00001 0.08232 D87 0.08716 0.00000 0.00000 -0.00014 -0.00014 0.08703 D88 -3.05311 0.00000 0.00000 -0.00004 -0.00004 -3.05314 D89 -3.13547 0.00000 0.00000 0.00004 0.00004 -3.13543 D90 0.01172 0.00000 0.00000 0.00006 0.00006 0.01179 D91 0.00481 0.00000 0.00000 -0.00006 -0.00006 0.00474 D92 -3.13118 -0.00000 0.00000 -0.00004 -0.00004 -3.13122 D93 3.13656 -0.00000 0.00000 -0.00014 -0.00014 3.13642 D94 -0.00393 -0.00000 0.00000 0.00002 0.00002 -0.00391 D95 -0.00374 -0.00000 0.00000 -0.00004 -0.00004 -0.00378 D96 3.13896 0.00000 0.00000 0.00012 0.00012 3.13908 D97 -0.00245 0.00000 0.00000 0.00011 0.00011 -0.00234 D98 -3.14136 -0.00000 0.00000 0.00002 0.00002 -3.14134 D99 3.13362 0.00000 0.00000 0.00009 0.00009 3.13371 D100 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D101 -0.00103 -0.00000 0.00000 -0.00006 -0.00006 -0.00109 D102 -3.14106 -0.00000 0.00000 -0.00008 -0.00008 -3.14114 D103 3.13790 0.00000 0.00000 0.00003 0.00003 3.13793 D104 -0.00213 -0.00000 0.00000 0.00001 0.00001 -0.00213 D105 0.00208 0.00000 0.00000 -0.00004 -0.00004 0.00204 D106 -3.14067 -0.00000 0.00000 -0.00005 -0.00005 -3.14072 D107 -3.14108 0.00000 0.00000 -0.00002 -0.00002 -3.14110 D108 -0.00064 0.00000 0.00000 -0.00003 -0.00003 -0.00067 D109 0.00033 0.00000 0.00000 0.00009 0.00009 0.00043 D110 3.14081 -0.00000 0.00000 -0.00007 -0.00007 3.14074 D111 -3.14010 0.00000 0.00000 0.00010 0.00010 -3.14000 D112 0.00038 -0.00000 0.00000 -0.00006 -0.00006 0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001435 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-2.266493D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647830 5.300656 7.297318 2 9 0 -1.111771 7.919955 3.843117 3 9 0 3.888356 9.620288 3.883697 4 8 0 3.115699 5.624467 4.903858 5 1 0 3.257424 5.387702 3.965656 6 7 0 5.255853 7.457791 0.949945 7 7 0 4.349095 6.053810 2.457688 8 7 0 4.951141 7.088925 3.081838 9 7 0 2.054568 7.542678 8.479424 10 7 0 -0.392217 9.414019 15.445970 11 6 0 4.555093 6.320924 1.180652 12 6 0 5.483236 7.915210 2.169556 13 6 0 4.939715 7.173875 4.534267 14 6 0 3.540114 6.927003 5.063323 15 6 0 2.419595 8.005174 4.927533 16 6 0 1.063815 7.508671 4.595532 17 6 0 0.117122 8.359158 4.155274 18 6 0 0.345260 9.790516 4.256783 19 6 0 1.632803 10.179458 4.202761 20 6 0 2.658557 9.344252 4.365398 21 6 0 3.075804 7.577801 6.296668 22 6 0 2.296741 6.917726 7.365010 23 6 0 1.009998 5.522347 8.872755 24 6 0 1.324227 6.764992 9.351404 25 6 0 0.953456 7.318450 10.667658 26 6 0 0.295463 6.536326 11.626468 27 6 0 -0.053787 7.070374 12.856421 28 6 0 0.257175 8.405017 13.143970 29 6 0 0.917431 9.196074 12.197672 30 6 0 1.261129 8.651273 10.969494 31 6 0 -0.102578 8.963848 14.419081 32 1 0 4.186897 5.673798 0.397818 33 1 0 6.011186 8.818948 2.437377 34 1 0 0.835015 6.457807 4.722890 35 1 0 -0.486263 10.426311 4.555709 36 1 0 3.702933 8.371955 6.689500 37 1 0 0.446311 4.733489 9.348800 38 1 0 0.055928 5.499345 11.418141 39 1 0 -0.562491 6.461619 13.595227 40 1 0 1.155919 10.228550 12.427155 41 1 0 1.771899 9.254539 10.228641 42 1 0 5.326141 8.148857 4.820116 43 1 0 5.585177 6.392020 4.943434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138836 0.000000 3 F 5.944072 5.281482 0.000000 4 O 2.826331 4.926048 4.195750 0.000000 5 H 3.701127 5.051454 4.280138 0.977940 0.000000 6 N 7.613160 7.009328 3.892730 4.855385 4.168153 7 N 5.593397 5.934894 3.868533 2.772967 1.977223 8 N 5.646242 6.166771 2.860120 2.972078 2.558119 9 N 2.566997 5.627023 5.366559 4.194068 5.144404 10 N 9.353185 11.720759 12.330937 11.738923 12.701525 11 C 6.848849 6.462118 4.317035 4.052058 3.211089 12 C 6.916660 6.804040 2.896414 4.281255 3.816872 13 C 4.688273 6.136352 2.741083 2.421631 2.518697 14 C 3.349101 4.910692 2.960840 1.379188 1.911605 15 C 3.677760 3.695101 2.419803 2.480501 2.911756 16 C 3.537803 2.338474 3.597730 2.802770 3.115634 17 C 4.644346 1.341834 3.985776 4.126788 4.327471 18 C 5.576772 2.406877 3.566749 5.044800 5.286797 19 C 5.777475 3.573148 2.345632 4.841329 5.065228 20 C 5.095919 4.064084 1.349309 3.786254 4.021532 21 C 2.868065 4.865467 3.264112 2.399380 3.203613 22 C 1.743727 5.002615 4.685790 2.898359 3.849610 23 C 1.714053 5.962189 7.068859 4.494057 5.398951 24 C 2.543279 6.132639 6.680067 4.928573 5.885615 25 C 3.989090 7.155511 7.741720 6.384847 7.345263 26 C 4.700778 8.029651 9.075803 7.347020 8.293407 27 C 6.077090 9.114865 10.126812 8.682139 9.635414 28 C 6.764193 9.413562 10.020729 9.154346 10.116676 29 C 6.302478 8.691647 8.839034 8.413589 9.367249 30 C 4.986085 7.546571 7.619045 7.028011 7.980592 31 C 8.197707 10.675167 11.285069 10.585284 11.547836 32 H 7.361332 6.707548 5.274018 4.631878 3.698005 33 H 7.418644 7.315792 2.690798 4.967101 4.657499 34 H 2.937234 2.588794 4.475312 2.434897 2.754377 35 H 6.192182 2.679714 4.498729 6.012741 6.304834 36 H 3.745099 5.611379 3.076565 3.328972 4.064919 37 H 2.444157 6.549331 8.099125 5.260892 6.108076 38 H 4.422082 8.037653 9.404122 7.198176 8.111817 39 H 6.774733 9.875834 11.140065 9.474693 10.415070 40 H 7.130311 9.173753 8.990376 9.035392 9.972316 41 H 4.923539 7.132432 6.698617 6.583049 7.508941 42 H 5.270555 6.515646 2.260358 3.356429 3.554388 43 H 4.715352 6.956609 3.797889 2.586315 2.717194 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184921 1.350365 0.000000 9 N 8.182206 6.613841 6.142472 0.000000 10 N 15.679996 14.229073 13.668552 7.617180 0.000000 11 C 1.355269 1.320836 2.088346 7.811363 15.412411 12 C 1.322266 2.198660 1.340944 7.190896 14.595566 13 C 3.609421 2.432192 1.454956 4.901464 12.349616 14 C 4.488360 2.864654 2.437929 3.775666 11.377515 15 C 4.915811 3.692008 3.264173 3.600428 10.978554 16 C 5.555725 4.180916 4.192703 4.008412 11.112263 17 C 6.123166 5.109405 5.112093 4.808182 11.351299 18 C 6.363232 5.764582 5.467470 5.079883 11.219783 19 C 5.578062 5.238749 4.671105 5.041859 11.449732 20 C 4.687217 4.162245 3.462653 4.531631 11.493092 21 C 5.775332 4.322220 3.753801 2.410100 9.955330 22 C 7.085272 5.388907 5.041896 1.300435 8.874902 23 C 9.194789 7.251559 7.177848 2.308154 7.766497 24 C 9.301729 7.561674 7.250303 1.377876 6.863473 25 C 10.628452 8.974034 8.577811 2.459897 5.388368 26 C 11.808586 10.036497 9.746353 3.743137 4.831420 27 C 13.042490 11.338095 10.981444 4.881222 3.508985 28 C 13.212807 11.681977 11.180873 5.072695 2.595959 29 C 12.180102 10.794323 10.188686 4.225182 3.509148 30 C 10.852354 9.419830 8.847160 2.838834 4.832615 31 C 14.573902 13.090478 12.553425 6.477076 1.158036 32 H 2.151776 2.100901 3.128996 8.564573 16.168006 33 H 2.153076 3.226291 2.128851 7.334168 14.511415 34 H 5.897363 4.200370 4.475919 4.095827 11.190609 35 H 7.401726 6.848441 6.547962 5.492422 10.937613 36 H 6.015792 4.868218 4.027333 2.570727 9.722753 37 H 10.054565 8.028847 8.069473 3.351694 7.732139 38 H 11.851492 9.951302 9.797133 4.099491 5.634618 39 H 13.955237 12.179276 11.888019 5.847147 3.488684 40 H 12.498517 11.270097 10.563896 4.858606 3.489044 41 H 10.072757 8.790580 8.116295 2.463763 5.650607 42 H 3.932014 3.305284 2.070191 4.945825 12.132973 43 H 4.146357 2.796644 2.086437 5.127616 12.456524 11 12 13 14 15 11 C 0.000000 12 C 2.093114 0.000000 13 C 3.481694 2.537096 0.000000 14 C 4.058651 3.623005 1.516485 0.000000 15 C 4.629920 4.123157 2.682670 1.560914 0.000000 16 C 5.026049 5.057857 3.890815 2.586353 1.481512 17 C 5.718248 5.738933 4.980556 3.820013 2.454195 18 C 6.262854 5.854237 5.294604 4.365468 2.817840 19 C 5.706242 4.907808 4.480970 3.867411 2.423190 20 C 4.783301 3.852622 3.153210 2.665958 1.471812 21 C 5.471897 4.789847 2.596801 1.469783 1.577272 22 C 6.610795 6.175878 3.881241 2.616071 2.671878 23 C 8.507284 8.406458 6.082162 4.783965 4.869925 24 C 8.797550 8.378502 6.036865 4.829497 4.723189 25 C 10.196575 9.648460 7.316396 6.184869 5.964075 26 C 11.282992 10.874167 8.501462 7.331798 7.179497 27 C 12.574857 12.065714 9.705875 8.583068 8.358154 28 C 12.881635 12.165089 9.877695 8.846416 8.505632 29 C 11.952983 11.092804 8.887959 7.932596 7.518621 30 C 10.587831 9.788100 7.558231 6.561231 6.185854 31 C 14.280579 13.503771 11.240029 10.244421 9.867618 32 H 1.080356 3.137432 4.463987 4.873991 5.392308 33 H 3.152728 1.080372 2.872502 4.072007 4.445518 34 H 5.138596 5.499954 4.170958 2.766514 2.224211 35 H 7.325331 6.901759 6.326139 5.358595 3.800549 36 H 5.939723 4.879343 2.758632 2.181478 2.210433 37 H 9.280123 9.329282 7.023239 5.722625 5.843404 38 H 11.212656 10.992197 8.604832 7.386574 7.348067 39 H 13.428743 13.008063 10.624621 9.478468 9.295393 40 H 12.381751 11.370820 9.270697 8.414905 7.923674 41 H 9.910518 8.973108 6.840330 5.935025 5.484721 42 H 4.145063 2.665472 1.087026 2.177606 2.912077 43 H 3.901879 3.166212 1.093314 2.117277 3.552946 16 17 18 19 20 16 C 0.000000 17 C 1.346619 0.000000 18 C 2.416172 1.452975 0.000000 19 C 2.758825 2.369185 1.346092 0.000000 20 C 2.442442 2.733763 2.358452 1.332738 0.000000 21 C 2.635667 3.734955 4.063633 3.638038 2.650330 22 C 3.088581 4.138946 4.660717 4.591245 3.875128 23 C 4.716251 5.576680 6.321895 6.624607 6.135224 24 C 4.820705 5.567606 6.005609 6.185655 5.770032 25 C 6.076107 6.647833 6.897850 7.102238 6.835915 26 C 7.139319 7.692416 8.056332 8.376892 8.135834 27 C 8.347660 8.797735 9.028410 9.348627 9.199174 28 C 8.633069 8.989904 8.994968 9.218797 9.149433 29 C 7.788535 8.125336 7.983637 8.086866 8.024836 30 C 6.478570 6.915756 6.870021 6.947099 6.785803 31 C 9.999006 10.283951 10.205696 10.433717 10.432886 32 H 5.544475 6.155705 6.826211 6.426660 5.616916 33 H 5.554362 6.156506 6.029669 4.913024 3.902989 34 H 1.082998 2.110141 3.400598 3.841573 3.432881 35 H 3.304081 2.190330 1.088587 2.162395 3.331211 36 H 3.477773 4.390958 4.382283 3.706262 2.727184 37 H 5.538637 6.342441 7.177212 7.586044 7.140551 38 H 7.183399 7.805864 8.353617 8.743666 8.443824 39 H 9.205200 9.652733 9.955506 10.337315 10.191883 40 H 8.290992 8.543872 8.222167 8.238355 8.248141 41 H 5.939811 6.358127 6.163251 6.098037 5.930584 42 H 4.315981 5.255485 5.274615 4.259719 2.958334 43 H 4.670188 5.864338 6.283152 5.523997 4.197011 21 22 23 24 25 21 C 0.000000 22 C 1.477834 0.000000 23 C 3.889559 2.424064 0.000000 24 C 3.613875 2.216951 1.368215 0.000000 25 C 4.865920 3.587824 2.539855 1.475233 0.000000 26 C 6.100962 4.723410 3.020207 2.507301 1.401424 27 C 7.285752 5.975272 4.404273 3.778535 2.422140 28 C 7.450805 6.306206 5.207668 4.267533 2.792410 29 C 6.488392 5.517969 4.955796 3.765220 2.422336 30 C 5.126470 4.131584 3.774859 2.486012 1.400780 31 C 8.831581 7.726788 6.621441 5.705444 4.230332 32 H 6.297316 7.325423 9.052082 9.463207 10.891724 33 H 5.005101 6.457036 8.791675 8.601749 9.775973 34 H 2.958428 3.054336 4.257591 4.664422 6.007912 35 H 4.881933 5.286535 6.702578 6.299351 7.006248 36 H 1.085490 2.132715 4.487624 3.914882 4.949267 37 H 4.931516 3.482873 1.080120 2.213086 2.945948 38 H 6.298342 4.843646 2.718412 2.735296 2.162851 39 H 8.231162 6.870141 5.065244 4.654221 3.406305 40 H 6.949482 6.155350 5.899440 4.635170 3.406684 41 H 4.469008 3.733167 4.043289 2.677275 2.147330 42 H 2.751423 4.143602 6.477000 6.201852 7.348721 43 H 3.087762 4.117549 6.093288 6.142068 7.421446 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.407547 1.400233 0.000000 29 C 2.790587 2.428130 1.398996 0.000000 30 C 2.416014 2.790831 2.407677 1.386851 0.000000 31 C 3.721557 2.455510 1.437923 2.455403 3.722505 32 H 11.915108 13.234448 13.614942 12.740973 11.365994 33 H 11.059803 12.181867 12.161871 11.015984 9.766687 34 H 6.925075 8.204848 8.662569 7.960983 6.634224 35 H 8.107941 8.963882 8.854183 7.866602 6.880464 36 H 6.273280 7.337436 7.316729 6.227210 4.935461 37 H 2.908737 4.244353 5.283862 5.315326 4.317361 38 H 1.084485 2.132796 3.385545 3.875005 3.404180 39 H 2.148879 1.084065 2.156915 3.408897 3.874874 40 H 3.874790 3.409066 2.155652 1.084225 2.150266 41 H 3.394476 3.874137 3.393409 2.147235 1.083366 42 H 8.615939 9.730824 9.749183 8.658043 7.388613 43 H 8.524367 9.740300 9.984415 9.070531 7.753388 31 32 33 34 35 31 C 0.000000 32 H 15.027303 0.000000 33 H 13.452149 4.168909 0.000000 34 H 10.058600 5.527751 6.131175 0.000000 35 H 9.978583 7.855754 7.020526 4.186018 0.000000 36 H 8.635894 6.862910 4.858846 3.969442 5.130576 37 H 6.626082 9.746602 9.768653 4.952111 7.500109 38 H 4.586234 11.770423 11.275592 6.808231 8.465337 39 H 2.674211 14.048095 13.163125 8.981726 9.871043 40 H 2.674145 13.215050 11.196260 8.583541 8.043354 41 H 4.599778 10.737737 8.880601 6.246019 6.217274 42 H 11.057817 5.194277 2.568220 4.799928 6.248259 43 H 11.346926 4.809746 3.514511 4.755734 7.299878 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626656 2.240782 0.000000 39 H 8.338603 4.694279 2.459292 0.000000 40 H 6.546366 6.338415 4.959180 4.301987 0.000000 41 H 4.127150 4.792828 4.296621 4.958194 2.482256 42 H 2.485794 7.482410 8.850366 10.701651 8.920925 43 H 3.242180 6.968925 8.561033 10.613774 9.504913 41 42 43 41 H 0.000000 42 H 6.565615 0.000000 43 H 7.118182 1.780108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278075 0.0637786 0.0619050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4129512722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000451 -0.000254 0.000178 Rot= 1.000000 0.000006 0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2531 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 325. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374052 A.U. after 6 cycles NFock= 6 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 0.000000991 0.000002722 0.000003554 2 9 0.000007011 0.000005172 0.000002174 3 9 0.000007807 0.000013827 -0.000001280 4 8 0.000003453 -0.000009232 -0.000005914 5 1 -0.000001100 -0.000006796 -0.000001048 6 7 -0.000008631 -0.000002505 0.000023233 7 7 -0.000000196 -0.000012088 -0.000002589 8 7 -0.000004930 0.000014777 0.000015940 9 7 -0.000007742 0.000013550 -0.000004525 10 7 0.000000867 -0.000008046 -0.000006375 11 6 0.000011630 0.000012089 -0.000011530 12 6 0.000008559 0.000000870 -0.000028530 13 6 0.000000349 -0.000000017 -0.000003326 14 6 -0.000001190 0.000017297 0.000001815 15 6 -0.000011328 -0.000002361 0.000006083 16 6 -0.000004474 -0.000003614 -0.000002208 17 6 -0.000000799 -0.000014561 -0.000001916 18 6 0.000020478 0.000025993 0.000011169 19 6 -0.000009744 -0.000006453 0.000008485 20 6 -0.000011609 -0.000003329 -0.000015642 21 6 0.000005453 -0.000009671 0.000000340 22 6 -0.000001932 -0.000005490 0.000005231 23 6 -0.000006778 -0.000005906 -0.000015197 24 6 0.000013427 -0.000006386 0.000004630 25 6 -0.000002500 0.000000753 -0.000002845 26 6 0.000005463 -0.000008159 0.000001494 27 6 -0.000007342 -0.000010922 -0.000008046 28 6 -0.000000177 -0.000009288 -0.000001494 29 6 0.000009658 0.000003125 -0.000009784 30 6 -0.000008182 -0.000004342 -0.000009115 31 6 -0.000008037 0.000010626 0.000030558 32 1 -0.000004402 0.000003142 0.000004798 33 1 -0.000001264 -0.000000255 0.000007612 34 1 -0.000000952 0.000004401 0.000002509 35 1 -0.000003722 -0.000000290 -0.000007037 36 1 0.000003569 0.000006028 0.000005568 37 1 -0.000000342 -0.000000449 -0.000001123 38 1 0.000001008 0.000002787 0.000000408 39 1 -0.000000276 -0.000001825 0.000001511 40 1 0.000000632 -0.000002203 0.000003054 41 1 0.000005579 -0.000002203 -0.000002679 42 1 0.000000119 0.000002274 0.000000326 43 1 0.000001594 -0.000003043 0.000001712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030558 RMS 0.000008386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025721 RMS 0.000005065 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 158 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 1.74D-08 DEPred=-2.27D-10 R=-7.68D+01 Trust test=-7.68D+01 RLast= 1.23D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00003 0.00018 0.00214 0.00278 0.00507 Eigenvalues --- 0.00830 0.01102 0.01334 0.01494 0.01655 Eigenvalues --- 0.01712 0.01784 0.01836 0.01909 0.01942 Eigenvalues --- 0.01992 0.02050 0.02120 0.02147 0.02164 Eigenvalues --- 0.02177 0.02200 0.02225 0.02276 0.02396 Eigenvalues --- 0.02493 0.02660 0.02756 0.02993 0.03159 Eigenvalues --- 0.03369 0.03579 0.03748 0.04898 0.05395 Eigenvalues --- 0.05748 0.05907 0.06375 0.06468 0.06868 Eigenvalues --- 0.07367 0.07647 0.08774 0.09590 0.11377 Eigenvalues --- 0.12422 0.12911 0.13320 0.13819 0.14731 Eigenvalues --- 0.15054 0.15103 0.15499 0.15839 0.16001 Eigenvalues --- 0.16072 0.17508 0.17689 0.18506 0.19781 Eigenvalues --- 0.20724 0.21624 0.22169 0.22346 0.22511 Eigenvalues --- 0.22912 0.23891 0.24257 0.24645 0.24797 Eigenvalues --- 0.25543 0.25590 0.27065 0.27560 0.28866 Eigenvalues --- 0.29337 0.29644 0.30367 0.31005 0.32159 Eigenvalues --- 0.32459 0.33469 0.33587 0.34115 0.34495 Eigenvalues --- 0.34972 0.35092 0.35195 0.35403 0.35449 Eigenvalues --- 0.35475 0.35544 0.35692 0.35938 0.36022 Eigenvalues --- 0.36136 0.36504 0.37331 0.39137 0.41586 Eigenvalues --- 0.42381 0.42891 0.44145 0.45557 0.46329 Eigenvalues --- 0.46756 0.47442 0.47755 0.48849 0.49160 Eigenvalues --- 0.49401 0.50166 0.50193 0.52379 0.52452 Eigenvalues --- 0.53745 0.55663 0.56255 0.61394 0.62456 Eigenvalues --- 0.63664 0.66255 1.28969 Eigenvalue 1 is 3.05D-05 Eigenvector: D75 D77 D79 D76 D85 1 -0.30864 -0.28775 -0.28288 -0.25439 0.25279 D78 D80 D86 D87 D57 1 -0.23350 -0.22863 0.22247 0.21685 -0.19075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.59198488D-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=T Rises=F RFO-DIIS coefs: 0.00388 0.17943 0.30337 0.51332 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030637 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 -0.00001 -0.00000 -0.00001 3.29515 R2 3.23909 -0.00001 -0.00002 -0.00000 -0.00002 3.23907 R3 2.53570 -0.00001 -0.00002 -0.00000 -0.00002 2.53568 R4 2.54983 0.00001 0.00002 0.00000 0.00002 2.54985 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60629 0.00002 0.00003 0.00000 0.00003 2.60631 R7 2.56109 -0.00001 -0.00003 -0.00000 -0.00003 2.56106 R8 2.49872 -0.00001 -0.00004 -0.00000 -0.00004 2.49868 R9 2.55182 0.00001 0.00003 0.00000 0.00003 2.55185 R10 2.49602 0.00000 0.00000 -0.00000 0.00000 2.49602 R11 2.53402 0.00000 0.00002 0.00000 0.00002 2.53404 R12 2.74947 -0.00001 -0.00003 -0.00000 -0.00003 2.74944 R13 2.45747 -0.00001 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60381 -0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18837 -0.00001 -0.00001 -0.00000 -0.00001 2.18836 R16 2.04158 -0.00000 -0.00001 -0.00000 -0.00001 2.04157 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R20 2.06606 0.00000 0.00001 0.00000 0.00001 2.06608 R21 2.94970 0.00001 0.00000 0.00000 0.00000 2.94970 R22 2.77749 -0.00001 -0.00002 -0.00000 -0.00002 2.77747 R23 2.79965 0.00000 0.00000 0.00000 0.00000 2.79965 R24 2.78132 0.00001 0.00001 0.00000 0.00001 2.78134 R25 2.98061 0.00000 0.00005 -0.00000 0.00005 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 -0.00000 2.54474 R27 2.04657 -0.00000 -0.00001 0.00000 -0.00001 2.04656 R28 2.74572 0.00001 0.00005 0.00000 0.00005 2.74577 R29 2.54374 -0.00002 -0.00003 -0.00000 -0.00003 2.54371 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 -0.00001 0.00000 -0.00000 0.00000 2.51851 R32 2.79270 -0.00001 -0.00001 -0.00000 -0.00001 2.79269 R33 2.05128 0.00001 0.00002 0.00000 0.00002 2.05130 R34 2.58555 0.00001 0.00001 -0.00000 0.00001 2.58556 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78779 -0.00000 -0.00001 0.00000 -0.00001 2.78778 R37 2.64831 0.00000 -0.00000 0.00000 -0.00000 2.64831 R38 2.64709 -0.00000 -0.00000 -0.00000 -0.00000 2.64708 R39 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R40 2.04938 -0.00001 -0.00001 -0.00000 -0.00001 2.04937 R41 2.64606 0.00001 0.00002 0.00000 0.00002 2.64608 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64372 0.00002 0.00004 0.00000 0.00004 2.64376 R44 2.71728 0.00003 0.00006 0.00000 0.00006 2.71734 R45 2.62077 0.00000 0.00001 0.00000 0.00001 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04726 0.00000 0.00001 0.00000 0.00001 2.04727 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.87023 0.00001 0.00007 0.00000 0.00007 1.87030 A3 1.79475 0.00001 0.00002 -0.00000 0.00002 1.79478 A4 1.79500 -0.00000 -0.00001 -0.00000 -0.00001 1.79499 A5 1.91219 -0.00000 -0.00001 -0.00000 -0.00001 1.91218 A6 2.09747 -0.00000 -0.00002 0.00000 -0.00002 2.09745 A7 2.27350 0.00001 0.00003 -0.00000 0.00003 2.27353 A8 1.94958 -0.00001 -0.00002 -0.00000 -0.00002 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15956 0.00001 0.00005 0.00000 0.00005 2.15961 A11 2.12503 -0.00001 -0.00005 -0.00000 -0.00005 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A13 2.21688 0.00001 0.00007 0.00000 0.00007 2.21695 A14 2.14208 -0.00001 -0.00007 -0.00000 -0.00007 2.14201 A15 1.92411 -0.00001 -0.00001 0.00000 -0.00001 1.92410 A16 1.88818 0.00000 0.00001 -0.00000 0.00001 1.88819 A17 1.90414 0.00000 0.00001 -0.00000 0.00001 1.90415 A18 1.96315 0.00000 -0.00000 0.00000 -0.00000 1.96314 A19 1.87328 0.00000 -0.00001 -0.00000 -0.00001 1.87327 A20 1.91042 -0.00000 0.00001 0.00000 0.00001 1.91043 A21 1.97950 -0.00000 -0.00001 -0.00000 -0.00001 1.97949 A22 2.00576 0.00000 0.00004 0.00000 0.00004 2.00580 A23 2.00202 0.00000 -0.00001 -0.00000 -0.00001 2.00202 A24 2.11734 0.00000 0.00002 -0.00000 0.00002 2.11736 A25 2.10857 0.00000 -0.00005 0.00000 -0.00005 2.10852 A26 2.03191 0.00000 0.00005 -0.00000 0.00005 2.03196 A27 2.14732 0.00000 -0.00002 0.00000 -0.00002 2.14730 A28 1.94755 -0.00000 -0.00002 0.00000 -0.00002 1.94753 A29 2.07653 0.00000 -0.00002 -0.00000 -0.00002 2.07651 A30 2.10657 0.00000 0.00003 0.00000 0.00003 2.10660 A31 2.10013 -0.00000 -0.00002 0.00000 -0.00002 2.10010 A32 2.08538 0.00000 0.00002 -0.00000 0.00002 2.08539 A33 2.09758 0.00000 0.00001 -0.00000 0.00001 2.09759 A34 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A35 2.07430 -0.00000 -0.00004 0.00000 -0.00004 2.07426 A36 2.08168 0.00000 0.00003 -0.00000 0.00003 2.08172 A37 2.01753 -0.00000 -0.00000 -0.00000 -0.00000 2.01753 A38 2.06532 -0.00000 -0.00004 -0.00000 -0.00004 2.06528 A39 2.18083 0.00001 0.00007 0.00000 0.00007 2.18090 A40 2.15341 0.00000 -0.00002 0.00000 -0.00002 2.15340 A41 2.06060 0.00001 0.00005 0.00000 0.00005 2.06066 A42 2.12907 -0.00001 -0.00006 0.00000 -0.00006 2.12901 A43 2.08497 0.00000 0.00002 -0.00000 0.00002 2.08498 A44 2.18387 -0.00000 -0.00002 -0.00000 -0.00002 2.18385 A45 2.03210 0.00000 0.00004 0.00000 0.00004 2.03214 A46 2.12847 -0.00000 -0.00004 -0.00000 -0.00004 2.12843 A47 1.93507 0.00000 0.00003 0.00000 0.00003 1.93510 A48 1.94950 0.00000 -0.00001 -0.00000 -0.00001 1.94950 A49 1.99285 0.00001 0.00002 0.00000 0.00002 1.99286 A50 2.19238 -0.00000 0.00000 0.00000 0.00000 2.19238 A51 2.09789 -0.00000 -0.00002 -0.00000 -0.00002 2.09787 A52 1.93216 -0.00000 -0.00001 0.00000 -0.00001 1.93215 A53 2.09998 0.00000 0.00002 0.00000 0.00002 2.10001 A54 2.25105 0.00000 -0.00002 -0.00000 -0.00002 2.25103 A55 1.99649 0.00000 0.00001 -0.00000 0.00001 1.99650 A56 2.07843 -0.00002 -0.00005 -0.00000 -0.00005 2.07839 A57 2.20825 0.00001 0.00004 0.00000 0.00004 2.20828 A58 2.11655 0.00001 0.00003 0.00000 0.00003 2.11659 A59 2.08750 -0.00001 -0.00004 -0.00000 -0.00004 2.08746 A60 2.07913 0.00000 0.00001 -0.00000 0.00001 2.07914 A61 2.10661 0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A63 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A64 2.08711 0.00000 0.00001 0.00000 0.00001 2.08711 A65 2.10226 0.00000 0.00002 0.00000 0.00002 2.10227 A66 2.09382 -0.00000 -0.00002 -0.00000 -0.00002 2.09380 A67 2.10002 -0.00001 -0.00001 -0.00000 -0.00001 2.10000 A68 2.09091 0.00000 -0.00001 0.00000 -0.00001 2.09090 A69 2.09226 0.00001 0.00002 0.00000 0.00002 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09336 -0.00000 -0.00002 -0.00000 -0.00002 2.09334 A72 2.10251 0.00000 0.00001 0.00000 0.00001 2.10252 A73 2.10617 0.00000 -0.00000 0.00000 -0.00000 2.10617 A74 2.07834 -0.00000 -0.00002 -0.00000 -0.00002 2.07832 A75 2.09867 0.00000 0.00002 0.00000 0.00002 2.09869 A76 3.14172 -0.00000 -0.00004 0.00000 -0.00004 3.14168 A77 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00861 -0.00000 -0.00001 -0.00000 -0.00001 0.00861 D2 3.13765 -0.00000 -0.00000 0.00000 -0.00000 3.13765 D3 -0.00897 -0.00000 -0.00008 -0.00000 -0.00008 -0.00905 D4 3.13169 0.00000 0.00002 0.00000 0.00002 3.13171 D5 -0.89821 -0.00000 0.00016 -0.00000 0.00016 -0.89805 D6 1.64415 0.00000 0.00023 -0.00000 0.00023 1.64438 D7 2.86367 0.00000 0.00027 -0.00000 0.00027 2.86393 D8 -0.00675 0.00000 0.00001 -0.00000 0.00001 -0.00674 D9 3.13464 -0.00000 -0.00007 -0.00000 -0.00007 3.13457 D10 0.00555 -0.00000 -0.00004 0.00000 -0.00004 0.00551 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00125 -0.00000 -0.00005 -0.00000 -0.00005 -0.00130 D13 3.13377 -0.00000 -0.00004 0.00000 -0.00004 3.13373 D14 0.00505 0.00000 0.00003 0.00000 0.00003 0.00508 D15 -3.13634 0.00000 0.00011 0.00000 0.00011 -3.13623 D16 -0.00289 0.00000 0.00006 0.00000 0.00006 -0.00283 D17 3.13424 0.00000 0.00002 -0.00000 0.00002 3.13426 D18 -3.13704 0.00000 0.00005 -0.00000 0.00005 -3.13699 D19 0.00010 -0.00000 0.00001 -0.00000 0.00001 0.00011 D20 -0.82740 -0.00000 -0.00025 0.00000 -0.00025 -0.82765 D21 -2.98068 0.00000 -0.00024 0.00000 -0.00024 -2.98093 D22 1.22556 -0.00000 -0.00026 0.00000 -0.00026 1.22529 D23 2.30607 0.00000 -0.00024 0.00000 -0.00024 2.30584 D24 0.15279 0.00000 -0.00023 0.00000 -0.00023 0.15256 D25 -1.92416 -0.00000 -0.00025 0.00000 -0.00025 -1.92440 D26 -0.00567 0.00000 0.00009 0.00000 0.00009 -0.00558 D27 -3.13545 0.00000 0.00008 0.00000 0.00008 -3.13537 D28 -0.00154 -0.00001 -0.00015 -0.00000 -0.00015 -0.00170 D29 -3.13773 -0.00000 -0.00011 0.00000 -0.00011 -3.13784 D30 1.20786 0.00000 -0.00006 0.00000 -0.00006 1.20780 D31 -1.29184 -0.00000 -0.00014 0.00000 -0.00014 -1.29199 D32 -2.59591 -0.00000 -0.00016 0.00000 -0.00016 -2.59606 D33 -2.96633 0.00000 -0.00006 0.00000 -0.00006 -2.96639 D34 0.81715 -0.00000 -0.00015 0.00000 -0.00015 0.81701 D35 -0.48691 -0.00000 -0.00016 0.00000 -0.00016 -0.48707 D36 -0.86406 0.00000 -0.00006 0.00000 -0.00006 -0.86412 D37 2.91942 -0.00000 -0.00014 0.00000 -0.00014 2.91928 D38 1.61536 -0.00000 -0.00016 0.00000 -0.00016 1.61520 D39 -0.03996 0.00000 0.00005 0.00000 0.00005 -0.03991 D40 -2.56014 0.00000 0.00002 0.00000 0.00002 -2.56012 D41 2.45085 0.00000 0.00011 0.00000 0.00011 2.45097 D42 -0.06933 0.00000 0.00009 -0.00000 0.00009 -0.06924 D43 0.07415 -0.00000 -0.00010 -0.00000 -0.00010 0.07405 D44 2.66953 -0.00000 -0.00007 -0.00000 -0.00007 2.66946 D45 -2.39736 0.00000 0.00000 -0.00000 -0.00000 -2.39736 D46 0.19802 0.00000 0.00003 -0.00000 0.00003 0.19805 D47 -2.87007 -0.00000 -0.00002 0.00000 -0.00002 -2.87009 D48 0.28654 -0.00000 0.00005 0.00000 0.00005 0.28659 D49 -0.28107 0.00000 -0.00000 0.00000 -0.00000 -0.28107 D50 2.87554 0.00000 0.00007 0.00000 0.00007 2.87561 D51 2.29943 0.00000 -0.00001 0.00000 -0.00001 2.29941 D52 -0.82715 0.00000 0.00006 0.00000 0.00006 -0.82709 D53 0.06210 -0.00000 0.00005 -0.00000 0.00005 0.06215 D54 3.06639 0.00001 0.00015 0.00000 0.00015 3.06654 D55 -2.48426 -0.00000 0.00001 -0.00000 0.00001 -2.48425 D56 0.52003 0.00000 0.00011 -0.00000 0.00011 0.52014 D57 1.22940 -0.00000 0.00003 0.00000 0.00003 1.22943 D58 -2.04950 0.00000 0.00014 0.00000 0.00014 -2.04936 D59 -0.20658 0.00000 0.00009 0.00000 0.00009 -0.20649 D60 -2.55861 0.00000 0.00010 0.00000 0.00010 -2.55850 D61 2.32188 0.00000 0.00006 -0.00000 0.00006 2.32194 D62 -0.03015 0.00000 0.00008 0.00000 0.00008 -0.03007 D63 3.13395 -0.00000 0.00002 0.00000 0.00002 3.13396 D64 -0.20999 -0.00000 -0.00001 -0.00000 -0.00001 -0.21001 D65 -0.02276 -0.00000 -0.00006 -0.00000 -0.00006 -0.02282 D66 2.91648 -0.00000 -0.00008 -0.00000 -0.00008 2.91640 D67 -2.83367 0.00000 -0.00008 -0.00000 -0.00008 -2.83375 D68 0.50825 -0.00000 -0.00024 -0.00000 -0.00024 0.50801 D69 0.50614 0.00000 -0.00005 -0.00000 -0.00005 0.50609 D70 -2.43512 -0.00000 -0.00022 -0.00000 -0.00022 -2.43534 D71 -0.27052 0.00000 0.00017 0.00000 0.00017 -0.27035 D72 2.65572 0.00001 0.00032 0.00000 0.00033 2.65605 D73 2.74680 0.00000 -0.00007 -0.00000 -0.00007 2.74673 D74 -0.25191 -0.00000 -0.00019 -0.00000 -0.00019 -0.25209 D75 -0.11257 -0.00000 -0.00007 0.00000 -0.00007 -0.11263 D76 3.01578 -0.00000 -0.00006 0.00000 -0.00006 3.01572 D77 1.20703 -0.00000 -0.00011 0.00000 -0.00011 1.20693 D78 -1.94781 -0.00000 -0.00010 0.00000 -0.00010 -1.94791 D79 -2.72983 -0.00000 -0.00011 -0.00000 -0.00011 -2.72994 D80 0.39851 -0.00000 -0.00010 0.00000 -0.00010 0.39841 D81 0.00799 0.00001 0.00014 0.00000 0.00014 0.00813 D82 -3.13949 0.00000 0.00010 -0.00000 0.00010 -3.13938 D83 -3.13258 0.00000 0.00004 -0.00000 0.00004 -3.13254 D84 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D85 -3.06070 -0.00000 0.00010 -0.00000 0.00010 -3.06060 D86 0.08232 -0.00000 -0.00000 -0.00000 -0.00000 0.08231 D87 0.08703 0.00000 0.00014 0.00000 0.00014 0.08716 D88 -3.05314 -0.00000 0.00004 0.00000 0.00004 -3.05311 D89 -3.13543 -0.00000 -0.00003 0.00000 -0.00003 -3.13547 D90 0.01179 -0.00000 -0.00006 0.00000 -0.00006 0.01172 D91 0.00474 0.00000 0.00006 0.00000 0.00007 0.00481 D92 -3.13122 0.00000 0.00004 0.00000 0.00004 -3.13118 D93 3.13642 0.00000 0.00014 0.00000 0.00014 3.13656 D94 -0.00391 -0.00000 -0.00002 -0.00000 -0.00002 -0.00393 D95 -0.00378 0.00000 0.00004 -0.00000 0.00004 -0.00374 D96 3.13908 -0.00000 -0.00012 -0.00000 -0.00012 3.13896 D97 -0.00234 -0.00000 -0.00011 -0.00000 -0.00011 -0.00245 D98 -3.14134 -0.00000 -0.00002 0.00000 -0.00002 -3.14136 D99 3.13371 -0.00000 -0.00009 -0.00000 -0.00009 3.13362 D100 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D101 -0.00109 0.00000 0.00006 0.00000 0.00006 -0.00103 D102 -3.14114 0.00000 0.00008 0.00000 0.00008 -3.14106 D103 3.13793 -0.00000 -0.00003 -0.00000 -0.00003 3.13790 D104 -0.00213 -0.00000 -0.00001 -0.00000 -0.00001 -0.00214 D105 0.00204 0.00000 0.00004 -0.00000 0.00004 0.00208 D106 -3.14072 0.00000 0.00005 0.00000 0.00005 -3.14067 D107 -3.14110 0.00000 0.00002 -0.00000 0.00002 -3.14107 D108 -0.00067 0.00000 0.00003 -0.00000 0.00003 -0.00064 D109 0.00043 -0.00000 -0.00009 -0.00000 -0.00009 0.00033 D110 3.14074 0.00000 0.00006 0.00000 0.00006 3.14081 D111 -3.14000 -0.00000 -0.00010 -0.00000 -0.00010 -3.14010 D112 0.00032 0.00000 0.00006 0.00000 0.00006 0.00038 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001364 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-1.731423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647515 5.300795 7.297106 2 9 0 -1.111881 7.920058 3.842978 3 9 0 3.888196 9.620394 3.883486 4 8 0 3.115706 5.624543 4.903907 5 1 0 3.257677 5.387606 3.965785 6 7 0 5.256028 7.457572 0.950119 7 7 0 4.349629 6.053490 2.457970 8 7 0 4.951275 7.088910 3.082031 9 7 0 2.054277 7.542760 8.479323 10 7 0 -0.391495 9.413767 15.446274 11 6 0 4.555627 6.320518 1.180914 12 6 0 5.483200 7.915223 2.169661 13 6 0 4.939662 7.174054 4.534432 14 6 0 3.540011 6.927136 5.063333 15 6 0 2.419453 8.005254 4.927431 16 6 0 1.063675 7.508742 4.595432 17 6 0 0.117015 8.359235 4.155121 18 6 0 0.345146 9.790623 4.256570 19 6 0 1.632679 10.179557 4.202630 20 6 0 2.658410 9.344309 4.365218 21 6 0 3.075613 7.577932 6.296634 22 6 0 2.296477 6.917833 7.364903 23 6 0 1.009621 5.522430 8.872511 24 6 0 1.323958 6.765012 9.351268 25 6 0 0.953305 7.318417 10.667573 26 6 0 0.295441 6.536276 11.626457 27 6 0 -0.053647 7.070304 12.856466 28 6 0 0.257471 8.404913 13.144055 29 6 0 0.917667 9.195968 12.197685 30 6 0 1.261090 8.651211 10.969407 31 6 0 -0.102039 8.963690 14.419296 32 1 0 4.187615 5.673186 0.398168 33 1 0 6.010831 8.819154 2.437462 34 1 0 0.834833 6.457904 4.722897 35 1 0 -0.486468 10.426414 4.555247 36 1 0 3.702671 8.372124 6.689532 37 1 0 0.445896 4.733576 9.348519 38 1 0 0.055859 5.499311 11.418134 39 1 0 -0.562273 6.461556 13.595334 40 1 0 1.156319 10.228396 12.427217 41 1 0 1.771860 9.254439 10.228514 42 1 0 5.325965 8.149110 4.820204 43 1 0 5.585129 6.392298 4.943796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138657 0.000000 3 F 5.944105 5.281435 0.000000 4 O 2.826269 4.926200 4.195810 0.000000 5 H 3.701061 5.051873 4.280283 0.977940 0.000000 6 N 7.612969 7.009478 3.892737 4.855246 4.168022 7 N 5.593317 5.935521 3.868826 2.772934 1.977186 8 N 5.646152 6.166985 2.860223 2.972022 2.558071 9 N 2.567002 5.626953 5.366707 4.194018 5.144403 10 N 9.353238 11.721203 12.331121 11.738833 12.701498 11 C 6.848705 6.462644 4.317237 4.051966 3.210998 12 C 6.916531 6.804051 2.896349 4.281161 3.816787 13 C 4.688250 6.136432 2.741148 2.421634 2.518696 14 C 3.349069 4.910729 2.960897 1.379202 1.911668 15 C 3.677682 3.695080 2.419857 2.480545 2.911951 16 C 3.537646 2.338464 3.597758 2.802889 3.115977 17 C 4.644195 1.341826 3.985739 4.126907 4.327837 18 C 5.576699 2.406866 3.566703 5.044924 5.287149 19 C 5.777397 3.573136 2.345607 4.841416 5.065521 20 C 5.095868 4.064027 1.349320 3.786286 4.021711 21 C 2.868059 4.865448 3.264235 2.399380 3.203675 22 C 1.743720 5.002531 4.685901 2.898316 3.849610 23 C 1.714040 5.962012 7.068938 4.493978 5.398878 24 C 2.543266 6.132593 6.680207 4.928494 5.885570 25 C 3.989083 7.155562 7.741869 6.384750 7.345211 26 C 4.700830 8.029816 9.075972 7.346960 8.293381 27 C 6.077138 9.115092 10.126967 8.682063 9.635380 28 C 6.764214 9.413833 10.020864 9.154234 10.116621 29 C 6.302438 8.691844 8.839123 8.413421 9.367147 30 C 4.986022 7.546626 7.619140 7.027846 7.980489 31 C 8.197764 10.675554 11.285235 10.585198 11.547812 32 H 7.361122 6.708189 5.274233 4.631742 3.697868 33 H 7.418457 7.315523 2.690455 4.966954 4.657376 34 H 2.936989 2.588792 4.475374 2.435084 2.754801 35 H 6.192225 2.679606 4.498736 6.012918 6.305210 36 H 3.745114 5.611341 3.076767 3.328992 4.064993 37 H 2.444160 6.549146 8.099198 5.260825 6.108002 38 H 4.422177 8.037824 9.404310 7.198160 8.111820 39 H 6.774822 9.876120 11.140239 9.474652 10.415066 40 H 7.130257 9.174002 8.990449 9.035201 9.972201 41 H 4.923405 7.132433 6.698670 6.582819 7.508782 42 H 5.270572 6.515619 2.260375 3.356440 3.554398 43 H 4.715320 6.956708 3.797953 2.586327 2.717157 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182138 6.613868 6.142421 0.000000 10 N 15.679915 14.229046 13.668382 7.617144 0.000000 11 C 1.355256 1.320838 2.088351 7.811364 15.412421 12 C 1.322247 2.198672 1.340954 7.190832 14.595415 13 C 3.609401 2.432179 1.454941 4.901382 12.349326 14 C 4.488274 2.864726 2.437908 3.775630 11.377414 15 C 4.915803 3.692316 3.264247 3.600443 10.978680 16 C 5.555785 4.181386 4.192859 4.008373 11.112489 17 C 6.123274 5.109970 5.112271 4.808153 11.351685 18 C 6.363372 5.765154 5.467652 5.079927 11.220256 19 C 5.578233 5.239282 4.671286 5.041879 11.450033 20 C 4.687249 4.162608 3.462748 4.531712 11.493326 21 C 5.775286 4.322312 3.753788 2.410082 9.955252 22 C 7.085175 5.388924 5.041845 1.300433 8.874878 23 C 9.194620 7.251483 7.177754 2.308167 7.766596 24 C 9.301619 7.561646 7.250218 1.377877 6.863511 25 C 10.628345 8.973998 8.577697 2.459860 5.388410 26 C 11.808488 10.036466 9.746251 3.743122 4.831443 27 C 13.042382 11.338054 10.981310 4.881183 3.508998 28 C 13.212687 11.681924 11.180697 5.072627 2.595989 29 C 12.179948 10.794238 10.188466 4.225068 3.509227 30 C 10.852209 9.419755 8.846974 2.838720 4.832688 31 C 14.573812 13.090452 12.553261 6.477038 1.158032 32 H 2.151788 2.100872 3.128989 8.564549 16.168045 33 H 2.153096 3.226284 2.128820 7.334002 14.511118 34 H 5.897470 4.200861 4.476125 4.095692 11.190703 35 H 7.401840 6.849005 6.548156 5.492652 10.938417 36 H 6.015828 4.868340 4.027370 2.570681 9.722539 37 H 10.054384 8.028758 8.069380 3.351701 7.732272 38 H 11.851408 9.951286 9.797067 4.099508 5.634626 39 H 13.955147 12.179251 11.887906 5.847128 3.488653 40 H 12.498355 11.270002 10.563644 4.858482 3.489133 41 H 10.072575 8.790467 8.116059 2.463590 5.650710 42 H 3.932006 3.305299 2.070184 4.945781 12.132687 43 H 4.146393 2.796530 2.086435 5.127419 12.455977 11 12 13 14 15 11 C 0.000000 12 C 2.093107 0.000000 13 C 3.481680 2.537106 0.000000 14 C 4.058650 3.622932 1.516485 0.000000 15 C 4.630115 4.123099 2.682684 1.560916 0.000000 16 C 5.026385 5.057845 3.890888 2.586395 1.481512 17 C 5.718702 5.738914 4.980608 3.820034 2.454177 18 C 6.263341 5.854221 5.294640 4.365500 2.817862 19 C 5.706713 4.907818 4.480991 3.867424 2.423210 20 C 4.783570 3.852557 3.153213 2.665954 1.471819 21 C 5.471940 4.789796 2.596758 1.469773 1.577297 22 C 6.610769 6.175801 3.881190 2.616044 2.671867 23 C 8.507160 8.406341 6.082105 4.783922 4.869876 24 C 8.797497 8.378410 6.036765 4.829447 4.723202 25 C 10.196531 9.648349 7.316235 6.184793 5.964107 26 C 11.282956 10.874066 8.501315 7.331753 7.179573 27 C 12.574821 12.065586 9.705676 8.582995 8.358227 28 C 12.881599 12.164923 9.877425 8.846297 8.505693 29 C 11.952917 11.092595 8.887633 7.932419 7.518627 30 C 10.587762 9.787922 7.557962 6.561069 6.185834 31 C 14.280581 13.503619 11.239754 10.244322 9.867727 32 H 1.080353 3.137429 4.463951 4.873966 5.392509 33 H 3.152731 1.080371 2.872463 4.071840 4.445264 34 H 5.138952 5.500010 4.171092 2.766598 2.224217 35 H 7.325792 6.901742 6.326229 5.358697 3.800647 36 H 5.939823 4.879372 2.758618 2.181507 2.210485 37 H 9.279981 9.329164 7.023196 5.722593 5.843356 38 H 11.212626 10.992129 8.604745 7.386575 7.348166 39 H 13.428724 13.007955 10.624447 9.478425 9.295495 40 H 12.381686 11.370582 9.270315 8.414695 7.923678 41 H 9.910415 8.972884 6.839995 5.934795 5.484644 42 H 4.145069 2.665483 1.087028 2.177605 2.912045 43 H 3.901834 3.166310 1.093320 2.117273 3.552943 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416214 1.453000 0.000000 19 C 2.758861 2.369191 1.346076 0.000000 20 C 2.442433 2.733715 2.358429 1.332741 0.000000 21 C 2.635672 3.734944 4.063657 3.638044 2.650379 22 C 3.088517 4.138888 4.660724 4.591235 3.875163 23 C 4.716117 5.576556 6.321860 6.624562 6.135222 24 C 4.820670 5.567603 6.005692 6.185701 5.770115 25 C 6.076125 6.647910 6.898016 7.102335 6.836029 26 C 7.139410 7.692585 8.056579 8.377046 8.135985 27 C 8.347773 8.797947 9.028698 9.348799 9.199328 28 C 8.633194 8.990147 8.995292 9.218983 9.149587 29 C 7.788601 8.125516 7.983903 8.087002 8.024944 30 C 6.478562 6.915826 6.870182 6.947172 6.785882 31 C 9.999203 10.284291 10.206116 10.433976 10.433093 32 H 5.544843 6.156243 6.826794 6.427208 5.617214 33 H 5.554130 6.156211 6.029335 4.912710 3.902660 34 H 1.082994 2.110140 3.400627 3.841606 3.432884 35 H 3.304144 2.190325 1.088587 2.162421 3.331264 36 H 3.477784 4.390938 4.382284 3.706260 2.727281 37 H 5.538504 6.342314 7.177173 7.585996 7.140543 38 H 7.183506 7.806040 8.353864 8.743830 8.443986 39 H 9.205354 9.652991 9.955833 10.337516 10.192060 40 H 8.291077 8.544091 8.222477 8.238516 8.248255 41 H 5.939747 6.358145 6.163369 6.098073 5.930622 42 H 4.315982 5.255439 5.274543 4.259633 2.958270 43 H 4.670262 5.864394 6.283177 5.523995 4.197000 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889544 2.424053 0.000000 24 C 3.613851 2.216934 1.368221 0.000000 25 C 4.865866 3.587787 2.539880 1.475229 0.000000 26 C 6.100935 4.723407 3.020291 2.507320 1.401423 27 C 7.285695 5.975249 4.404357 3.778547 2.422140 28 C 7.450704 6.306152 5.207738 4.267541 2.792422 29 C 6.488233 5.517862 4.955817 3.765197 2.422335 30 C 5.126327 4.131475 3.774849 2.485976 1.400777 31 C 8.831502 7.726764 6.621548 5.705485 4.230378 32 H 6.297341 7.325362 9.051898 9.463118 10.891659 33 H 5.004932 6.456866 8.791493 8.601569 9.775762 34 H 2.958412 3.054199 4.257342 4.664266 6.007803 35 H 4.882079 5.286690 6.702695 6.299629 7.006649 36 H 1.085501 2.132715 4.487614 3.914834 4.949154 37 H 4.931508 3.482866 1.080120 2.213082 2.945975 38 H 6.298360 4.843682 2.718528 2.735326 2.162844 39 H 8.231132 6.870147 5.065360 4.654251 3.406313 40 H 6.949295 6.155227 5.899456 4.635148 3.406690 41 H 4.468794 3.732991 4.043222 2.677204 2.147321 42 H 2.751395 4.143589 6.476995 6.201800 7.348601 43 H 3.087648 4.117423 6.093172 6.141848 7.421126 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455543 1.437957 2.455465 3.722566 32 H 11.915049 13.234403 13.614918 12.740924 11.365926 33 H 11.059604 12.181626 12.161574 11.015637 9.766388 34 H 6.925043 8.204839 8.662569 7.960924 6.634092 35 H 8.108425 8.964433 8.854804 7.867176 6.880898 36 H 6.273180 7.337284 7.316512 6.226935 4.935235 37 H 2.908842 4.244471 5.283967 5.315379 4.317370 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147254 1.083371 42 H 8.615827 9.730651 9.748926 8.657727 7.388370 43 H 8.524053 9.739909 9.983927 9.069987 7.752934 31 32 33 34 35 31 C 0.000000 32 H 15.027328 0.000000 33 H 13.451856 4.168926 0.000000 34 H 10.058670 5.528128 6.131041 0.000000 35 H 9.979319 7.856305 7.020199 4.186050 0.000000 36 H 8.635683 6.862995 4.858759 3.969432 5.130709 37 H 6.626227 9.746389 9.768477 4.951864 7.500211 38 H 4.586265 11.770356 11.275439 6.808223 8.465795 39 H 2.674212 14.048065 13.162905 8.981762 9.871627 40 H 2.674195 13.215019 11.195868 8.583502 8.043997 41 H 4.599858 10.737641 8.880250 6.245834 6.217679 42 H 11.057547 5.194270 2.568163 4.799990 6.248255 43 H 11.346411 4.809668 3.514622 4.755882 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560200 0.000000 38 H 6.626611 2.240934 0.000000 39 H 8.338472 4.694439 2.459309 0.000000 40 H 6.546044 6.338464 4.959183 4.301992 0.000000 41 H 4.126851 4.792783 4.296608 4.958211 2.482294 42 H 2.485801 7.482418 8.850318 10.701500 8.920540 43 H 3.242060 6.968834 8.560800 10.613409 9.504294 41 42 43 41 H 0.000000 42 H 6.565305 0.000000 43 H 7.117662 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277851 0.0637786 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4069335505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000440 0.000248 -0.000174 Rot= 1.000000 -0.000005 -0.000002 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3112 2928. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 6 cycles NFock= 6 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 -0.000000108 -0.000000178 -0.000001043 2 9 0.000000267 0.000001458 -0.000000074 3 9 0.000000294 0.000001280 0.000001040 4 8 0.000000073 0.000000852 -0.000000816 5 1 0.000000133 0.000001258 -0.000000874 6 7 0.000000451 0.000002580 0.000000053 7 7 0.000000280 0.000002023 -0.000000494 8 7 0.000000227 0.000001619 -0.000000119 9 7 -0.000000088 -0.000000680 0.000000061 10 7 -0.000000516 -0.000003700 0.000000590 11 6 0.000000308 0.000002250 -0.000000362 12 6 0.000000311 0.000001990 0.000000620 13 6 0.000000156 0.000001004 -0.000000048 14 6 0.000000138 0.000000807 -0.000000294 15 6 0.000000164 0.000000776 0.000000225 16 6 0.000000132 0.000001084 -0.000000105 17 6 0.000000189 0.000001305 0.000000103 18 6 0.000000173 0.000001201 0.000000844 19 6 0.000000274 0.000001046 0.000001107 20 6 0.000000252 0.000001255 0.000000784 21 6 0.000000023 0.000000276 0.000000039 22 6 -0.000000099 -0.000000225 -0.000000249 23 6 -0.000000192 -0.000000826 -0.000000973 24 6 -0.000000194 -0.000001032 -0.000000466 25 6 -0.000000258 -0.000001621 -0.000000238 26 6 -0.000000350 -0.000002037 -0.000000592 27 6 -0.000000435 -0.000002618 -0.000000382 28 6 -0.000000396 -0.000002685 0.000000232 29 6 -0.000000266 -0.000002242 0.000000583 30 6 -0.000000253 -0.000001757 0.000000400 31 6 -0.000000477 -0.000003181 0.000000538 32 1 0.000000383 0.000002800 -0.000000734 33 1 0.000000342 0.000001825 0.000000771 34 1 0.000000112 0.000001003 -0.000000585 35 1 0.000000264 0.000001090 0.000001122 36 1 0.000000049 0.000000061 0.000000461 37 1 -0.000000252 -0.000001021 -0.000001372 38 1 -0.000000374 -0.000001913 -0.000001065 39 1 -0.000000496 -0.000002855 -0.000000678 40 1 -0.000000297 -0.000002396 0.000001095 41 1 -0.000000173 -0.000001447 0.000000710 42 1 0.000000140 0.000000796 0.000000460 43 1 0.000000086 0.000000778 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 169 178 179 181 185 187 190 192 197 198 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 243 244 DE= -1.74D-08 DEPred=-1.73D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00007 0.00141 0.00208 0.00271 0.00422 Eigenvalues --- 0.00620 0.01116 0.01403 0.01421 0.01669 Eigenvalues --- 0.01711 0.01801 0.01841 0.01917 0.01986 Eigenvalues --- 0.02023 0.02056 0.02121 0.02152 0.02156 Eigenvalues --- 0.02186 0.02200 0.02203 0.02323 0.02402 Eigenvalues --- 0.02499 0.02557 0.02826 0.02957 0.03019 Eigenvalues --- 0.03309 0.03649 0.03789 0.04932 0.05445 Eigenvalues --- 0.05771 0.05850 0.06351 0.06539 0.06680 Eigenvalues --- 0.07330 0.07695 0.08754 0.08950 0.10952 Eigenvalues --- 0.12298 0.12837 0.13537 0.13851 0.14652 Eigenvalues --- 0.14859 0.15123 0.15515 0.15803 0.16002 Eigenvalues --- 0.16070 0.16919 0.17795 0.18633 0.19761 Eigenvalues --- 0.21055 0.21599 0.22136 0.22308 0.22521 Eigenvalues --- 0.23112 0.23705 0.24284 0.24549 0.24906 Eigenvalues --- 0.25182 0.25533 0.26835 0.27563 0.28864 Eigenvalues --- 0.29365 0.29788 0.30565 0.31422 0.32189 Eigenvalues --- 0.32552 0.33091 0.34013 0.34326 0.34675 Eigenvalues --- 0.34925 0.35162 0.35194 0.35422 0.35441 Eigenvalues --- 0.35452 0.35481 0.35817 0.35944 0.36048 Eigenvalues --- 0.36176 0.36427 0.37683 0.40332 0.41814 Eigenvalues --- 0.42378 0.43005 0.44709 0.45509 0.46233 Eigenvalues --- 0.46425 0.47089 0.47705 0.48581 0.49224 Eigenvalues --- 0.49371 0.49956 0.50505 0.51944 0.52842 Eigenvalues --- 0.54044 0.55674 0.56536 0.61195 0.62528 Eigenvalues --- 0.64171 0.66982 1.29224 Eigenvalue 1 is 6.91D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.48546 0.48312 0.47150 0.46917 0.08933 D90 D75 D77 D99 D79 1 0.07544 -0.07022 -0.06976 -0.06738 -0.06606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.05555327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.71222 -0.00171 0.28949 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00000 0.00000 0.00000 3.29515 R2 3.23907 0.00000 -0.00000 0.00000 0.00000 3.23907 R3 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R4 2.54985 0.00000 0.00000 -0.00000 -0.00000 2.54984 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00000 0.00000 2.60631 R7 2.56106 0.00000 -0.00000 0.00000 0.00000 2.56106 R8 2.49868 0.00000 -0.00000 0.00000 0.00000 2.49868 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 -0.00000 -0.00000 2.49602 R11 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 -0.00000 -0.00000 2.74944 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60381 -0.00000 0.00000 -0.00000 -0.00000 2.60381 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 2.05418 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94970 -0.00000 0.00000 -0.00000 -0.00000 2.94970 R22 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R23 2.79965 0.00000 -0.00000 0.00000 0.00000 2.79965 R24 2.78134 0.00000 0.00000 0.00000 0.00000 2.78134 R25 2.98066 0.00000 0.00000 -0.00000 -0.00000 2.98066 R26 2.54474 -0.00000 -0.00000 0.00000 0.00000 2.54474 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74577 -0.00000 0.00000 0.00000 0.00000 2.74577 R29 2.54371 0.00000 -0.00000 -0.00000 -0.00000 2.54371 R30 2.05713 -0.00000 -0.00000 0.00000 0.00000 2.05713 R31 2.51851 -0.00000 0.00000 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1.79478 -0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A6 2.09745 -0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27353 0.00000 0.00000 -0.00000 -0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99859 -0.00000 0.00000 -0.00000 -0.00000 1.99859 A10 2.15961 0.00000 0.00000 -0.00000 -0.00000 2.15961 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A13 2.21695 -0.00000 0.00000 -0.00000 0.00000 2.21695 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92410 0.00000 -0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 0.00000 -0.00000 -0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A20 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 0.00000 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0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000007 0.000004 NO Predicted change in Energy=-2.739313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647511 5.300795 7.297102 2 9 0 -1.111888 7.920064 3.842985 3 9 0 3.888189 9.620397 3.883474 4 8 0 3.115703 5.624546 4.903902 5 1 0 3.257678 5.387609 3.965782 6 7 0 5.256043 7.457561 0.950120 7 7 0 4.349634 6.053486 2.457973 8 7 0 4.951276 7.088910 3.082032 9 7 0 2.054273 7.542759 8.479321 10 7 0 -0.391486 9.413769 15.446273 11 6 0 4.555641 6.320507 1.180917 12 6 0 5.483207 7.915219 2.169662 13 6 0 4.939659 7.174059 4.534433 14 6 0 3.540008 6.927138 5.063331 15 6 0 2.419451 8.005255 4.927428 16 6 0 1.063671 7.508745 4.595430 17 6 0 0.117009 8.359240 4.155126 18 6 0 0.345141 9.790628 4.256581 19 6 0 1.632675 10.179559 4.202638 20 6 0 2.658407 9.344312 4.365217 21 6 0 3.075608 7.577934 6.296632 22 6 0 2.296472 6.917833 7.364900 23 6 0 1.009619 5.522428 8.872509 24 6 0 1.323956 6.765010 9.351266 25 6 0 0.953304 7.318415 10.667572 26 6 0 0.295442 6.536274 11.626457 27 6 0 -0.053643 7.070303 12.856467 28 6 0 0.257475 8.404912 13.144054 29 6 0 0.917668 9.195967 12.197682 30 6 0 1.261088 8.651210 10.969404 31 6 0 -0.102033 8.963690 14.419295 32 1 0 4.187635 5.673170 0.398172 33 1 0 6.010836 8.819151 2.437461 34 1 0 0.834830 6.457907 4.722892 35 1 0 -0.486471 10.426418 4.555268 36 1 0 3.702665 8.372127 6.689532 37 1 0 0.445895 4.733574 9.348516 38 1 0 0.055859 5.499310 11.418134 39 1 0 -0.562269 6.461555 13.595335 40 1 0 1.156319 10.228395 12.427213 41 1 0 1.771857 9.254437 10.228508 42 1 0 5.325957 8.149118 4.820201 43 1 0 5.585128 6.392307 4.943801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138655 0.000000 3 F 5.944111 5.281434 0.000000 4 O 2.826271 4.926203 4.195812 0.000000 5 H 3.701064 5.051883 4.280282 0.977940 0.000000 6 N 7.612970 7.009502 3.892743 4.855243 4.168018 7 N 5.593316 5.935537 3.868829 2.772930 1.977181 8 N 5.646152 6.166995 2.860226 2.972019 2.558068 9 N 2.567002 5.626948 5.366716 4.194019 5.144404 10 N 9.353237 11.721196 12.331125 11.738832 12.701498 11 C 6.848705 6.462668 4.317243 4.051963 3.210994 12 C 6.916532 6.804066 2.896354 4.281159 3.816783 13 C 4.688251 6.136436 2.741151 2.421634 2.518696 14 C 3.349070 4.910732 2.960901 1.379202 1.911669 15 C 3.677683 3.695082 2.419858 2.480544 2.911952 16 C 3.537647 2.338464 3.597757 2.802891 3.115982 17 C 4.644194 1.341826 3.985738 4.126910 4.327845 18 C 5.576696 2.406867 3.566704 5.044926 5.287156 19 C 5.777392 3.573135 2.345607 4.841414 5.065523 20 C 5.095870 4.064029 1.349320 3.786286 4.021713 21 C 2.868059 4.865445 3.264242 2.399381 3.203676 22 C 1.743720 5.002527 4.685908 2.898317 3.849612 23 C 1.714040 5.962010 7.068945 4.493980 5.398881 24 C 2.543266 6.132589 6.680215 4.928495 5.885572 25 C 3.989082 7.155556 7.741876 6.384751 7.345212 26 C 4.700831 8.029812 9.075980 7.346963 8.293384 27 C 6.077139 9.115088 10.126975 8.682065 9.635382 28 C 6.764214 9.413826 10.020870 9.154234 10.116621 29 C 6.302437 8.691835 8.839128 8.413420 9.367146 30 C 4.986020 7.546618 7.619145 7.027845 7.980488 31 C 8.197764 10.675547 11.285240 10.585198 11.547812 32 H 7.361123 6.708220 5.274239 4.631740 3.697865 33 H 7.418459 7.315535 2.690460 4.966953 4.657372 34 H 2.936991 2.588793 4.475374 2.435086 2.754805 35 H 6.192216 2.679609 4.498736 6.012918 6.305216 36 H 3.745114 5.611338 3.076777 3.328993 4.064994 37 H 2.444160 6.549144 8.099205 5.260827 6.108005 38 H 4.422179 8.037821 9.404319 7.198162 8.111823 39 H 6.774823 9.876116 11.140247 9.474654 10.415069 40 H 7.130256 9.173992 8.990453 9.035199 9.972198 41 H 4.923402 7.132422 6.698675 6.582816 7.508780 42 H 5.270574 6.515617 2.260375 3.356440 3.554398 43 H 4.715321 6.956714 3.797955 2.586331 2.717161 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184911 1.350379 0.000000 9 N 8.182142 6.613868 6.142421 0.000000 10 N 15.679916 14.229043 13.668377 7.617141 0.000000 11 C 1.355257 1.320838 2.088351 7.811367 15.412422 12 C 1.322247 2.198672 1.340954 7.190835 14.595413 13 C 3.609400 2.432179 1.454941 4.901381 12.349318 14 C 4.488276 2.864725 2.437907 3.775631 11.377410 15 C 4.915811 3.692319 3.264248 3.600445 10.978678 16 C 5.555797 4.181394 4.192863 4.008374 11.112489 17 C 6.123296 5.109984 5.112279 4.808149 11.351679 18 C 6.363398 5.765170 5.467662 5.079919 11.220243 19 C 5.578256 5.239294 4.671293 5.041872 11.450021 20 C 4.687262 4.162615 3.462752 4.531713 11.493324 21 C 5.775290 4.322313 3.753789 2.410082 9.955248 22 C 7.085179 5.388924 5.041845 1.300433 8.874875 23 C 9.194623 7.251482 7.177753 2.308168 7.766596 24 C 9.301622 7.561645 7.250217 1.377877 6.863511 25 C 10.628348 8.973996 8.577696 2.459858 5.388410 26 C 11.808492 10.036466 9.746250 3.743122 4.831444 27 C 13.042385 11.338052 10.981308 4.881181 3.508998 28 C 13.212690 11.681921 11.180694 5.072625 2.595989 29 C 12.179950 10.794235 10.188462 4.225065 3.509226 30 C 10.852211 9.419752 8.846971 2.838717 4.832687 31 C 14.573814 13.090448 12.553257 6.477035 1.158032 32 H 2.151788 2.100873 3.128989 8.564553 16.168049 33 H 2.153096 3.226284 2.128820 7.334005 14.511116 34 H 5.897477 4.200865 4.476127 4.095694 11.190705 35 H 7.401869 6.849021 6.548166 5.492637 10.938394 36 H 6.015834 4.868342 4.027372 2.570679 9.722531 37 H 10.054386 8.028756 8.069380 3.351702 7.732275 38 H 11.851412 9.951286 9.797067 4.099508 5.634627 39 H 13.955151 12.179250 11.887905 5.847127 3.488654 40 H 12.498356 11.269998 10.563639 4.858478 3.489132 41 H 10.072576 8.790463 8.116054 2.463586 5.650709 42 H 3.932005 3.305298 2.070183 4.945781 12.132679 43 H 4.146390 2.796531 2.086434 5.127415 12.455965 11 12 13 14 15 11 C 0.000000 12 C 2.093108 0.000000 13 C 3.481680 2.537105 0.000000 14 C 4.058652 3.622933 1.516484 0.000000 15 C 4.630123 4.123104 2.682682 1.560915 0.000000 16 C 5.026397 5.057852 3.890889 2.586396 1.481514 17 C 5.718724 5.738929 4.980610 3.820036 2.454179 18 C 6.263367 5.854239 5.294642 4.365501 2.817863 19 C 5.706734 4.907833 4.480989 3.867422 2.423207 20 C 4.783582 3.852566 3.153212 2.665955 1.471820 21 C 5.471944 4.789799 2.596757 1.469774 1.577297 22 C 6.610771 6.175804 3.881189 2.616044 2.671868 23 C 8.507161 8.406342 6.082105 4.783923 4.869879 24 C 8.797499 8.378412 6.036763 4.829447 4.723205 25 C 10.196533 9.648350 7.316232 6.184792 5.964108 26 C 11.282959 10.874068 8.501313 7.331753 7.179575 27 C 12.574823 12.065587 9.705672 8.582994 8.358229 28 C 12.881601 12.164923 9.877420 8.846294 8.505693 29 C 11.952918 11.092594 8.887627 7.932415 7.518626 30 C 10.587763 9.787922 7.557956 6.561066 6.185833 31 C 14.280581 13.503618 11.239748 10.244319 9.867726 32 H 1.080353 3.137430 4.463952 4.873969 5.392519 33 H 3.152732 1.080371 2.872462 4.071841 4.445268 34 H 5.138960 5.500014 4.171093 2.766599 2.224218 35 H 7.325821 6.901760 6.326228 5.358696 3.800646 36 H 5.939828 4.879377 2.758618 2.181508 2.210485 37 H 9.279981 9.329165 7.023196 5.722593 5.843359 38 H 11.212628 10.992131 8.604744 7.386576 7.348169 39 H 13.428726 13.007956 10.624444 9.478425 9.295498 40 H 12.381687 11.370580 9.270308 8.414691 7.923675 41 H 9.910415 8.972883 6.839988 5.934790 5.484641 42 H 4.145069 2.665482 1.087028 2.177604 2.912040 43 H 3.901833 3.166306 1.093320 2.117274 3.552940 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416215 1.453000 0.000000 19 C 2.758857 2.369190 1.346076 0.000000 20 C 2.442434 2.733717 2.358431 1.332740 0.000000 21 C 2.635671 3.734942 4.063652 3.638037 2.650380 22 C 3.088517 4.138884 4.660718 4.591228 3.875164 23 C 4.716120 5.576554 6.321855 6.624557 6.135225 24 C 4.820671 5.567600 6.005686 6.185695 5.770117 25 C 6.076127 6.647906 6.898007 7.102327 6.836031 26 C 7.139413 7.692583 8.056572 8.377039 8.135987 27 C 8.347775 8.797944 9.028689 9.348791 9.199329 28 C 8.633194 8.990142 8.995280 9.218973 9.149587 29 C 7.788599 8.125508 7.983890 8.086990 8.024942 30 C 6.478560 6.915819 6.870169 6.947161 6.785881 31 C 9.999203 10.284285 10.206103 10.433965 10.433091 32 H 5.544859 6.156270 6.826825 6.427233 5.617229 33 H 5.554136 6.156223 6.029350 4.912724 3.902668 34 H 1.082994 2.110140 3.400628 3.841603 3.432885 35 H 3.304144 2.190326 1.088587 2.162421 3.331265 36 H 3.477783 4.390935 4.382278 3.706253 2.727281 37 H 5.538506 6.342312 7.177169 7.585991 7.140545 38 H 7.183509 7.806038 8.353857 8.743824 8.443988 39 H 9.205356 9.652988 9.955825 10.337508 10.192062 40 H 8.291074 8.544082 8.222462 8.238503 8.248252 41 H 5.939742 6.358135 6.163354 6.098060 5.930619 42 H 4.315980 5.255437 5.274538 4.259626 2.958264 43 H 4.670264 5.864397 6.283178 5.523992 4.196998 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613851 2.216933 1.368221 0.000000 25 C 4.865864 3.587786 2.539881 1.475229 0.000000 26 C 6.100935 4.723407 3.020292 2.507320 1.401423 27 C 7.285694 5.975249 4.404358 3.778547 2.422140 28 C 7.450701 6.306150 5.207738 4.267540 2.792422 29 C 6.488230 5.517860 4.955817 3.765196 2.422335 30 C 5.126324 4.131472 3.774849 2.485975 1.400777 31 C 8.831499 7.726762 6.621548 5.705485 4.230378 32 H 6.297346 7.325366 9.051900 9.463122 10.891662 33 H 5.004936 6.456869 8.791495 8.601571 9.775763 34 H 2.958413 3.054200 4.257346 4.664269 6.007806 35 H 4.882070 5.286678 6.702684 6.299616 7.006632 36 H 1.085501 2.132714 4.487613 3.914832 4.949151 37 H 4.931508 3.482867 1.080120 2.213082 2.945976 38 H 6.298360 4.843683 2.718529 2.735326 2.162844 39 H 8.231131 6.870146 5.065361 4.654251 3.406313 40 H 6.949290 6.155224 5.899455 4.635147 3.406690 41 H 4.468789 3.732987 4.043221 2.677203 2.147321 42 H 2.751395 4.143589 6.476996 6.201799 7.348599 43 H 3.087646 4.117421 6.093170 6.141844 7.421120 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407561 1.400243 0.000000 29 C 2.790596 2.428145 1.399015 0.000000 30 C 2.416018 2.790841 2.407698 1.386855 0.000000 31 C 3.721597 2.455542 1.437956 2.455464 3.722565 32 H 11.915053 13.234407 13.614922 12.740927 11.365929 33 H 11.059606 12.181627 12.161574 11.015637 9.766388 34 H 6.925048 8.204843 8.662571 7.960925 6.634093 35 H 8.108410 8.964416 8.854783 7.867154 6.880877 36 H 6.273177 7.337280 7.316506 6.226929 4.935229 37 H 2.908845 4.244474 5.283970 5.315380 4.317371 38 H 1.084478 2.132794 3.385553 3.875007 3.404175 39 H 2.148891 1.084067 2.156912 3.408908 3.874885 40 H 3.874800 3.409078 2.155661 1.084226 2.150278 41 H 3.394476 3.874152 3.393443 2.147255 1.083371 42 H 8.615826 9.730648 9.748922 8.657721 7.388366 43 H 8.524048 9.739902 9.983918 9.069977 7.752925 31 32 33 34 35 31 C 0.000000 32 H 15.027331 0.000000 33 H 13.451854 4.168928 0.000000 34 H 10.058673 5.528139 6.131044 0.000000 35 H 9.979298 7.856340 7.020214 4.186050 0.000000 36 H 8.635677 6.863000 4.858764 3.969432 5.130697 37 H 6.626229 9.746391 9.768479 4.951868 7.500201 38 H 4.586265 11.770360 11.275441 6.808228 8.465781 39 H 2.674212 14.048070 13.162906 8.981767 9.871611 40 H 2.674195 13.215021 11.195867 8.583501 8.043972 41 H 4.599857 10.737643 8.880249 6.245832 6.217655 42 H 11.057541 5.194270 2.568161 4.799988 6.248248 43 H 11.346400 4.809667 3.514617 4.755885 7.299954 36 37 38 39 40 36 H 0.000000 37 H 5.560199 0.000000 38 H 6.626609 2.240937 0.000000 39 H 8.338469 4.694442 2.459310 0.000000 40 H 6.546037 6.338465 4.959183 4.301992 0.000000 41 H 4.126845 4.792783 4.296608 4.958211 2.482294 42 H 2.485801 7.482419 8.850318 10.701498 8.920533 43 H 3.242056 6.968833 8.560797 10.613403 9.504282 41 42 43 41 H 0.000000 42 H 6.565299 0.000000 43 H 7.117651 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277844 0.0637786 0.0619052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4065816238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= -0.000009 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3204 1107. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1219 348. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000077 -0.000001135 2 9 0.000000207 0.000001434 -0.000000125 3 9 0.000000440 0.000001243 0.000000912 4 8 0.000000062 0.000000970 -0.000000261 5 1 0.000000176 0.000001255 -0.000001085 6 7 0.000000269 0.000002444 0.000000283 7 7 0.000000213 0.000001603 -0.000000680 8 7 0.000000412 0.000001687 0.000000221 9 7 0.000000002 -0.000000910 -0.000000178 10 7 -0.000000572 -0.000003721 0.000000678 11 6 0.000000673 0.000002955 -0.000000476 12 6 0.000000194 0.000001786 -0.000000301 13 6 0.000000171 0.000000797 0.000000218 14 6 -0.000000009 0.000000924 -0.000000343 15 6 -0.000000484 0.000000842 0.000000061 16 6 0.000000198 0.000001252 -0.000000042 17 6 0.000000739 0.000001386 0.000000445 18 6 0.000000509 0.000000978 0.000001024 19 6 -0.000000462 0.000001774 0.000000699 20 6 0.000000256 0.000000562 0.000001190 21 6 -0.000000021 -0.000000018 0.000000093 22 6 -0.000000015 -0.000000236 -0.000000378 23 6 -0.000000111 -0.000000823 -0.000001132 24 6 -0.000000403 -0.000000837 -0.000000287 25 6 -0.000000371 -0.000001626 -0.000000181 26 6 -0.000000350 -0.000001924 -0.000000684 27 6 -0.000000572 -0.000002720 -0.000000485 28 6 -0.000000452 -0.000002712 0.000000248 29 6 -0.000000115 -0.000002174 0.000000538 30 6 -0.000000172 -0.000001803 0.000000447 31 6 -0.000000431 -0.000003120 0.000000519 32 1 0.000000359 0.000002933 -0.000000537 33 1 0.000000308 0.000001787 0.000000797 34 1 0.000000135 0.000001017 -0.000000672 35 1 0.000000320 0.000001054 0.000000943 36 1 0.000000164 0.000000038 0.000000418 37 1 -0.000000225 -0.000000980 -0.000001325 38 1 -0.000000311 -0.000001945 -0.000000961 39 1 -0.000000449 -0.000002868 -0.000000639 40 1 -0.000000327 -0.000002358 0.000001103 41 1 -0.000000220 -0.000001467 0.000000819 42 1 0.000000173 0.000000916 0.000000514 43 1 0.000000137 0.000000683 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 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 0.000000553 RMS 0.000000126 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 153 169 178 179 181 185 187 188 190 192 197 158 198 199 200 201 204 205 206 207 209 211 213 214 217 218 219 225 226 227 243 245 DE= -2.09D-11 DEPred=-2.74D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00011 0.00178 0.00256 0.00263 0.00532 Eigenvalues --- 0.00574 0.01083 0.01231 0.01511 0.01680 Eigenvalues --- 0.01763 0.01804 0.01829 0.01908 0.01930 Eigenvalues --- 0.01944 0.02035 0.02112 0.02135 0.02161 Eigenvalues --- 0.02169 0.02196 0.02204 0.02312 0.02383 Eigenvalues --- 0.02487 0.02550 0.02849 0.02973 0.03073 Eigenvalues --- 0.03303 0.03636 0.03760 0.04879 0.05436 Eigenvalues --- 0.05749 0.05896 0.06358 0.06415 0.07129 Eigenvalues --- 0.07336 0.07739 0.08682 0.09878 0.11272 Eigenvalues --- 0.11835 0.12718 0.13686 0.13728 0.14715 Eigenvalues --- 0.14899 0.15159 0.15517 0.15808 0.16002 Eigenvalues --- 0.16073 0.16926 0.17850 0.18521 0.19810 Eigenvalues --- 0.21388 0.21591 0.22203 0.22316 0.22447 Eigenvalues --- 0.22947 0.23840 0.24208 0.24617 0.25006 Eigenvalues --- 0.25429 0.25637 0.27247 0.27500 0.28823 Eigenvalues --- 0.29241 0.29736 0.30784 0.31410 0.32138 Eigenvalues --- 0.32639 0.33036 0.34054 0.34258 0.34607 Eigenvalues --- 0.34859 0.35090 0.35154 0.35420 0.35445 Eigenvalues --- 0.35478 0.35596 0.35784 0.35976 0.36144 Eigenvalues --- 0.36215 0.36518 0.37460 0.41287 0.42246 Eigenvalues --- 0.42473 0.43064 0.43664 0.45515 0.46098 Eigenvalues --- 0.46447 0.46959 0.47265 0.48612 0.48821 Eigenvalues --- 0.49313 0.49973 0.50287 0.51879 0.52717 Eigenvalues --- 0.54389 0.55398 0.56486 0.61374 0.62377 Eigenvalues --- 0.64030 0.66869 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.79789797D-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= 1.07306852D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 0.00000 0.00000 0.00000 0.00000 3.23907 R3 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R4 2.54984 0.00000 0.00000 0.00000 0.00000 2.54985 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60631 -0.00000 0.00000 -0.00000 -0.00000 2.60631 R7 2.56106 -0.00000 0.00000 -0.00000 -0.00000 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49602 0.00000 0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R12 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60381 0.00000 0.00000 0.00000 0.00000 2.60381 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 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2.27353 0.00000 0.00000 0.00000 0.00000 2.27353 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99859 0.00000 0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 0.00000 0.00000 0.00000 2.15961 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92421 0.00000 0.00000 0.00000 0.00000 1.92422 A13 2.21695 -0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92410 0.00000 0.00000 -0.00000 -0.00000 1.92410 A16 1.88819 -0.00000 0.00000 0.00000 0.00000 1.88819 A17 1.90415 0.00000 0.00000 0.00000 0.00000 1.90415 A18 1.96314 -0.00000 0.00000 -0.00000 -0.00000 1.96314 A19 1.87327 0.00000 0.00000 -0.00000 -0.00000 1.87327 A20 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A21 1.97949 0.00000 0.00000 0.00000 0.00000 1.97949 A22 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A23 2.00202 -0.00000 0.00000 -0.00000 -0.00000 2.00202 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11736 A25 2.10852 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00374 D96 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D97 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D98 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D99 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D100 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00528 D101 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D102 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D103 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D104 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D105 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D106 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D107 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D108 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D109 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D112 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.484542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647516 5.300796 7.297112 2 9 0 -1.111869 7.920002 3.842931 3 9 0 3.888184 9.620399 3.883496 4 8 0 3.115725 5.624542 4.903920 5 1 0 3.257695 5.387604 3.965798 6 7 0 5.256001 7.457600 0.950120 7 7 0 4.349648 6.053494 2.457977 8 7 0 4.951280 7.088924 3.082036 9 7 0 2.054272 7.542763 8.479325 10 7 0 -0.391476 9.413765 15.446289 11 6 0 4.555628 6.320531 1.180919 12 6 0 5.483177 7.915252 2.169662 13 6 0 4.939667 7.174070 4.534438 14 6 0 3.540018 6.927139 5.063339 15 6 0 2.419447 8.005246 4.927430 16 6 0 1.063681 7.508716 4.595416 17 6 0 0.117018 8.359196 4.155088 18 6 0 0.345128 9.790586 4.256539 19 6 0 1.632656 10.179538 4.202609 20 6 0 2.658394 9.344302 4.365214 21 6 0 3.075607 7.577936 6.296636 22 6 0 2.296474 6.917835 7.364905 23 6 0 1.009619 5.522433 8.872516 24 6 0 1.323954 6.765017 9.351271 25 6 0 0.953304 7.318422 10.667578 26 6 0 0.295371 6.536304 11.626433 27 6 0 -0.053712 7.070332 12.856444 28 6 0 0.257485 8.404916 13.144065 29 6 0 0.917752 9.195947 12.197724 30 6 0 1.261166 8.651192 10.969443 31 6 0 -0.102020 8.963692 14.419309 32 1 0 4.187618 5.673195 0.398176 33 1 0 6.010791 8.819192 2.437459 34 1 0 0.834850 6.457876 4.722879 35 1 0 -0.486500 10.426367 4.555201 36 1 0 3.702661 8.372134 6.689532 37 1 0 0.445904 4.733575 9.348527 38 1 0 0.055728 5.499359 11.418087 39 1 0 -0.562393 6.461602 13.595289 40 1 0 1.156464 10.228355 12.427281 41 1 0 1.771991 9.254401 10.228573 42 1 0 5.325956 8.149132 4.820207 43 1 0 5.585143 6.392324 4.943806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138659 0.000000 3 F 5.944102 5.281432 0.000000 4 O 2.826273 4.926194 4.195812 0.000000 5 H 3.701063 5.051854 4.280286 0.977940 0.000000 6 N 7.612968 7.009418 3.892726 4.855246 4.168024 7 N 5.593327 5.935497 3.868833 2.772941 1.977194 8 N 5.646161 6.166963 2.860224 2.972026 2.558077 9 N 2.567001 5.626980 5.366698 4.194017 5.144401 10 N 9.353239 11.721271 12.331114 11.738834 12.701499 11 C 6.848708 6.462596 4.317237 4.051969 3.211002 12 C 6.916532 6.804005 2.896335 4.281162 3.816789 13 C 4.688261 6.136423 2.741144 2.421636 2.518699 14 C 3.349075 4.910725 2.960895 1.379202 1.911667 15 C 3.677679 3.695077 2.419857 2.480546 2.911949 16 C 3.537646 2.338463 3.597757 2.802886 3.115964 17 C 4.644195 1.341825 3.985736 4.126902 4.327822 18 C 5.576695 2.406864 3.566703 5.044922 5.287138 19 C 5.777396 3.573134 2.345608 4.841417 5.065517 20 C 5.095866 4.064024 1.349320 3.786287 4.021710 21 C 2.868059 4.865453 3.264228 2.399378 3.203672 22 C 1.743720 5.002544 4.685895 2.898315 3.849608 23 C 1.714040 5.962028 7.068931 4.493981 5.398880 24 C 2.543267 6.132620 6.680199 4.928495 5.885571 25 C 3.989083 7.155602 7.741859 6.384751 7.345211 26 C 4.700829 8.029810 9.075958 7.346965 8.293383 27 C 6.077138 9.115100 10.126953 8.682067 9.635381 28 C 6.764215 9.413892 10.020854 9.154235 10.116621 29 C 6.302441 8.691948 8.839119 8.413418 9.367146 30 C 4.986024 7.546728 7.619136 7.027843 7.980488 31 C 8.197766 10.675619 11.285227 10.585199 11.547812 32 H 7.361123 6.708133 5.274234 4.631744 3.697871 33 H 7.418457 7.315476 2.690431 4.966953 4.657376 34 H 2.936995 2.588791 4.475373 2.435079 2.754783 35 H 6.192219 2.679604 4.498736 6.012915 6.305198 36 H 3.745115 5.611350 3.076756 3.328988 4.064989 37 H 2.444159 6.549165 8.099192 5.260827 6.108003 38 H 4.422177 8.037772 9.404295 7.198168 8.111824 39 H 6.774821 9.876100 11.140223 9.474657 10.415068 40 H 7.130260 9.174143 8.990449 9.035196 9.972199 41 H 4.923409 7.132580 6.698674 6.582814 7.508781 42 H 5.270579 6.515609 2.260363 3.356440 3.554400 43 H 4.715336 6.956701 3.797946 2.586330 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182130 6.613872 6.142422 0.000000 10 N 15.679907 14.229052 13.668383 7.617146 0.000000 11 C 1.355256 1.320838 2.088352 7.811361 15.412421 12 C 1.322247 2.198671 1.340954 7.190826 14.595407 13 C 3.609403 2.432180 1.454942 4.901385 12.349324 14 C 4.488269 2.864728 2.437909 3.775631 11.377416 15 C 4.915786 3.692318 3.264247 3.600444 10.978689 16 C 5.555749 4.181375 4.192848 4.008388 11.112521 17 C 6.123222 5.109952 5.112252 4.808174 11.351735 18 C 6.363325 5.765142 5.467639 5.079942 11.220298 19 C 5.578195 5.239277 4.671279 5.041889 11.450059 20 C 4.687224 4.162608 3.462745 4.531712 11.493336 21 C 5.775277 4.322314 3.753789 2.410082 9.955254 22 C 7.085169 5.388929 5.041849 1.300434 8.874880 23 C 9.194618 7.251492 7.177761 2.308167 7.766596 24 C 9.301613 7.561653 7.250223 1.377877 6.863512 25 C 10.628337 8.974004 8.577700 2.459860 5.388411 26 C 11.808484 10.036476 9.746261 3.743125 4.831442 27 C 13.042376 11.338062 10.981318 4.881184 3.508997 28 C 13.212678 11.681929 11.180697 5.072628 2.595989 29 C 12.179937 10.794239 10.188458 4.225067 3.509230 30 C 10.852198 9.419757 8.846967 2.838719 4.832689 31 C 14.573803 13.090457 12.553261 6.477040 1.158032 32 H 2.151787 2.100872 3.128989 8.564544 16.168045 33 H 2.153095 3.226283 2.128819 7.333993 14.511106 34 H 5.897435 4.200846 4.476112 4.095712 11.190741 35 H 7.401791 6.848992 6.548144 5.492671 10.938473 36 H 6.015820 4.868340 4.027370 2.570680 9.722538 37 H 10.054382 8.028766 8.069387 3.351701 7.732275 38 H 11.851408 9.951301 9.797086 4.099513 5.634623 39 H 13.955143 12.179262 11.887919 5.847131 3.488650 40 H 12.498341 11.270001 10.563630 4.858480 3.489138 41 H 10.072563 8.790466 8.116044 2.463587 5.650711 42 H 3.932007 3.305300 2.070185 4.945780 12.132681 43 H 4.146405 2.796533 2.086438 5.127421 12.455971 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481681 2.537108 0.000000 14 C 4.058648 3.622927 1.516486 0.000000 15 C 4.630106 4.123085 2.682686 1.560918 0.000000 16 C 5.026358 5.057816 3.890883 2.586393 1.481511 17 C 5.718662 5.738873 4.980600 3.820030 2.454174 18 C 6.263309 5.854185 5.294636 4.365498 2.817860 19 C 5.706691 4.907788 4.480990 3.867426 2.423211 20 C 4.783557 3.852535 3.153212 2.665954 1.471820 21 C 5.471936 4.789790 2.596761 1.469773 1.577297 22 C 6.610767 6.175797 3.881195 2.616046 2.671867 23 C 8.507162 8.406340 6.082114 4.783926 4.869875 24 C 8.797496 8.378406 6.036770 4.829450 4.723203 25 C 10.196530 9.648343 7.316238 6.184795 5.964109 26 C 11.282957 10.874067 8.501331 7.331759 7.179563 27 C 12.574820 12.065585 9.705688 8.583000 8.358220 28 C 12.881598 12.164915 9.877424 8.846298 8.505699 29 C 11.952914 11.092579 8.887618 7.932416 7.518646 30 C 10.587761 9.787908 7.557947 6.561066 6.185854 31 C 14.280579 13.503610 11.239752 10.244323 9.867734 32 H 1.080353 3.137428 4.463952 4.873962 5.392498 33 H 3.152729 1.080370 2.872464 4.071833 4.445247 34 H 5.138923 5.499982 4.171087 2.766596 2.224217 35 H 7.325758 6.901705 6.326227 5.358697 3.800645 36 H 5.939819 4.879365 2.758618 2.181505 2.210486 37 H 9.279983 9.329163 7.023203 5.722596 5.843356 38 H 11.212628 10.992138 8.604775 7.386586 7.348147 39 H 13.428724 13.007958 10.624467 9.478432 9.295482 40 H 12.381683 11.370560 9.270289 8.414690 7.923706 41 H 9.910413 8.972863 6.839966 5.934789 5.484680 42 H 4.145070 2.665484 1.087028 2.177603 2.912044 43 H 3.901842 3.166319 1.093320 2.117275 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.452999 0.000000 19 C 2.758862 2.369190 1.346076 0.000000 20 C 2.442433 2.733712 2.358428 1.332741 0.000000 21 C 2.635676 3.734949 4.063661 3.638048 2.650379 22 C 3.088525 4.138898 4.660729 4.591240 3.875162 23 C 4.716124 5.576566 6.321862 6.624563 6.135220 24 C 4.820683 5.567622 6.005703 6.185707 5.770114 25 C 6.076145 6.647940 6.898036 7.102346 6.836031 26 C 7.139403 7.692577 8.056560 8.377031 8.135971 27 C 8.347774 8.797950 9.028689 9.348789 9.199318 28 C 8.633222 8.990191 8.995326 9.219003 9.149593 29 C 7.788654 8.125597 7.983979 8.087052 8.024965 30 C 6.478616 6.915907 6.870257 6.947222 6.785904 31 C 9.999234 10.284338 10.206154 10.433999 10.433100 32 H 5.544813 6.156198 6.826757 6.427182 5.617200 33 H 5.554100 6.156169 6.029295 4.912674 3.902633 34 H 1.082994 2.110139 3.400626 3.841607 3.432884 35 H 3.304143 2.190324 1.088587 2.162421 3.331263 36 H 3.477790 4.390946 4.382293 3.706267 2.727281 37 H 5.538513 6.342326 7.177177 7.585999 7.140541 38 H 7.183475 7.805996 8.353811 8.743792 8.443961 39 H 9.205339 9.652971 9.955802 10.337492 10.192042 40 H 8.291149 8.544202 8.222587 8.238591 8.248289 41 H 5.939830 6.358267 6.163492 6.098159 5.930665 42 H 4.315977 5.255430 5.274537 4.259629 2.958266 43 H 4.670259 5.864388 6.283174 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587788 2.539881 1.475229 0.000000 26 C 6.100938 4.723409 3.020289 2.507320 1.401423 27 C 7.285697 5.975251 4.404355 3.778547 2.422141 28 C 7.450705 6.306154 5.207739 4.267542 2.792423 29 C 6.488231 5.517863 4.955821 3.765198 2.422336 30 C 5.126325 4.131475 3.774853 2.485977 1.400777 31 C 8.831503 7.726766 6.621549 5.705486 4.230379 32 H 6.297336 7.325358 9.051898 9.463116 10.891656 33 H 5.004924 6.456860 8.791490 8.601562 9.775753 34 H 2.958418 3.054212 4.257357 4.664287 6.007829 35 H 4.882086 5.286698 6.702697 6.299644 7.006675 36 H 1.085502 2.132715 4.487615 3.914834 4.949153 37 H 4.931508 3.482866 1.080120 2.213083 2.945978 38 H 6.298366 4.843686 2.718524 2.735327 2.162845 39 H 8.231135 6.870149 5.065357 4.654251 3.406314 40 H 6.949291 6.155227 5.899460 4.635149 3.406691 41 H 4.468790 3.732991 4.043228 2.677206 2.147321 42 H 2.751396 4.143591 6.477000 6.201802 7.348599 43 H 3.087651 4.117430 6.093184 6.141855 7.421129 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416018 2.790841 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455466 3.722567 32 H 11.915045 13.234399 13.614916 12.740924 11.365927 33 H 11.059604 12.181624 12.161561 11.015615 9.766367 34 H 6.925045 8.204848 8.662603 7.960981 6.634150 35 H 8.108404 8.964425 8.854850 7.867275 6.880994 36 H 6.273187 7.337290 7.316510 6.226923 4.935222 37 H 2.908840 4.244471 5.283972 5.315386 4.317377 38 H 1.084478 2.132793 3.385553 3.875008 3.404176 39 H 2.148891 1.084067 2.156913 3.408909 3.874885 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147253 1.083371 42 H 8.615841 9.730660 9.748920 8.657705 7.388349 43 H 8.524079 9.739929 9.983923 9.069960 7.752907 31 32 33 34 35 31 C 0.000000 32 H 15.027326 0.000000 33 H 13.451842 4.168925 0.000000 34 H 10.058707 5.528095 6.131013 0.000000 35 H 9.979372 7.856264 7.020159 4.186049 0.000000 36 H 8.635681 6.862989 4.858750 3.969438 5.130722 37 H 6.626231 9.746389 9.768475 4.951880 7.500216 38 H 4.586264 11.770352 11.275449 6.808201 8.465732 39 H 2.674211 14.048060 13.162908 8.981757 9.871591 40 H 2.674197 13.215020 11.195838 8.583575 8.044139 41 H 4.599858 10.737645 8.880219 6.245915 6.217832 42 H 11.057540 5.194270 2.568164 4.799985 6.248253 43 H 11.346405 4.809675 3.514632 4.755879 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626627 2.240924 0.000000 39 H 8.338483 4.694436 2.459308 0.000000 40 H 6.546025 6.338473 4.959184 4.301993 0.000000 41 H 4.126826 4.792793 4.296608 4.958211 2.482292 42 H 2.485799 7.482421 8.850346 10.701518 8.920505 43 H 3.242059 6.968844 8.560849 10.613442 9.504248 41 42 43 41 H 0.000000 42 H 6.565266 0.000000 43 H 7.117611 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277852 0.0637785 0.0619053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4067982945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-121980.chk" B after Tr= 0.000059 -0.000040 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3183 1147. Error on total polarization charges = 0.01007 SCF Done: E(RM062X) = -1754.22374054 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000262 -0.000000183 -0.000001228 2 9 -0.000000034 0.000001275 -0.000000332 3 9 0.000000040 0.000001502 0.000001097 4 8 0.000000296 0.000000990 -0.000001887 5 1 0.000000147 0.000001040 -0.000000517 6 7 0.000000693 0.000002619 0.000000498 7 7 -0.000000134 0.000001380 -0.000000386 8 7 -0.000000064 0.000001544 0.000000053 9 7 -0.000000145 -0.000000488 -0.000000147 10 7 -0.000000327 -0.000003633 0.000000542 11 6 -0.000000134 0.000002245 0.000000024 12 6 0.000000851 0.000002539 0.000000342 13 6 -0.000000317 0.000001177 0.000000235 14 6 -0.000000070 0.000000669 0.000000251 15 6 0.000001607 0.000000886 -0.000000309 16 6 0.000000337 0.000000759 0.000000193 17 6 -0.000000888 0.000001449 0.000000633 18 6 0.000000088 0.000001481 0.000000097 19 6 0.000001204 0.000000785 0.000001538 20 6 -0.000000169 0.000001318 0.000000847 21 6 0.000000189 0.000000668 -0.000000096 22 6 0.000000355 -0.000000195 0.000000051 23 6 0.000000074 -0.000000902 -0.000001076 24 6 -0.000000006 -0.000001205 -0.000000502 25 6 -0.000000050 -0.000001483 -0.000000128 26 6 -0.000000491 -0.000001896 -0.000000561 27 6 -0.000000030 -0.000001903 -0.000000020 28 6 -0.000000286 -0.000002779 -0.000000025 29 6 -0.000000804 -0.000002726 0.000000999 30 6 -0.000000181 -0.000001892 0.000000389 31 6 -0.000000716 -0.000003433 0.000000331 32 1 0.000000483 0.000002600 -0.000000860 33 1 0.000000414 0.000002057 0.000000878 34 1 0.000000069 0.000000937 -0.000000437 35 1 0.000000200 0.000001142 0.000001192 36 1 -0.000000477 0.000000039 0.000000437 37 1 -0.000000368 -0.000000981 -0.000001370 38 1 -0.000000534 -0.000002009 -0.000001233 39 1 -0.000000461 -0.000002827 -0.000000735 40 1 -0.000000299 -0.000002421 0.000001082 41 1 -0.000000240 -0.000001429 0.000000468 42 1 0.000000349 0.000000649 0.000000329 43 1 0.000000089 0.000000634 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000892 RMS 0.000000237 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 153 155 157 169 173 178 179 180 181 185 187 190 192 197 158 198 199 200 201 204 205 206 207 208 209 211 213 214 217 218 219 225 226 227 228 243 245 246 DE= 7.50D-11 DEPred=-3.48D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00038 0.00206 0.00257 0.00555 Eigenvalues --- 0.00825 0.01119 0.01374 0.01528 0.01626 Eigenvalues --- 0.01772 0.01813 0.01861 0.01869 0.01952 Eigenvalues --- 0.02007 0.02038 0.02119 0.02136 0.02155 Eigenvalues --- 0.02183 0.02204 0.02206 0.02317 0.02396 Eigenvalues --- 0.02480 0.02625 0.02778 0.03061 0.03177 Eigenvalues --- 0.03251 0.03657 0.03862 0.04903 0.05384 Eigenvalues --- 0.05679 0.05893 0.06206 0.06490 0.06882 Eigenvalues --- 0.07285 0.07790 0.08795 0.09752 0.11775 Eigenvalues --- 0.12073 0.12924 0.13589 0.13699 0.14759 Eigenvalues --- 0.15043 0.15170 0.15439 0.15892 0.16001 Eigenvalues --- 0.16071 0.17608 0.17732 0.18476 0.20033 Eigenvalues --- 0.21190 0.21657 0.21990 0.22240 0.22593 Eigenvalues --- 0.22875 0.23901 0.24307 0.24575 0.24883 Eigenvalues --- 0.25497 0.25788 0.27420 0.27684 0.28928 Eigenvalues --- 0.29468 0.30193 0.30613 0.31347 0.32105 Eigenvalues --- 0.32442 0.33257 0.33837 0.34234 0.34594 Eigenvalues --- 0.34785 0.34995 0.35137 0.35404 0.35432 Eigenvalues --- 0.35473 0.35579 0.35787 0.35957 0.36085 Eigenvalues --- 0.36275 0.36488 0.37298 0.40862 0.42203 Eigenvalues --- 0.42462 0.42626 0.43945 0.45267 0.45614 Eigenvalues --- 0.46497 0.46797 0.47344 0.48515 0.48692 Eigenvalues --- 0.49349 0.50062 0.50327 0.52349 0.52692 Eigenvalues --- 0.54103 0.55374 0.56505 0.61356 0.62031 Eigenvalues --- 0.63753 0.66771 1.29032 Eigenvalue 1 is 1.09D-06 Eigenvector: D88 D87 D86 D85 D24 1 -0.39134 -0.38309 -0.36517 -0.35692 0.23384 D25 D23 D76 D75 D78 1 0.22935 0.21600 -0.18265 -0.16375 -0.15764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.97175315D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.83790. Iteration 1 RMS(Cart)= 0.00033065 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29515 0.00000 0.00000 -0.00000 -0.00000 3.29515 R2 3.23907 -0.00000 -0.00000 -0.00000 -0.00000 3.23907 R3 2.53568 0.00000 0.00000 0.00001 0.00001 2.53569 R4 2.54985 -0.00000 -0.00000 -0.00001 -0.00001 2.54984 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60631 0.00000 0.00000 0.00001 0.00001 2.60632 R7 2.56106 0.00000 0.00000 -0.00001 -0.00001 2.56106 R8 2.49868 -0.00000 0.00000 -0.00000 -0.00000 2.49868 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49602 -0.00000 -0.00000 0.00000 0.00000 2.49602 R11 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R12 2.74944 -0.00000 -0.00000 0.00000 -0.00000 2.74944 R13 2.45746 -0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60381 -0.00000 -0.00000 -0.00000 -0.00000 2.60381 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 2.05419 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94971 0.00000 -0.00000 0.00000 -0.00000 2.94970 R22 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R23 2.79965 0.00000 0.00000 -0.00001 -0.00001 2.79964 R24 2.78134 -0.00000 0.00000 -0.00001 -0.00001 2.78133 R25 2.98066 -0.00000 -0.00000 0.00002 0.00002 2.98068 R26 2.54474 0.00000 0.00000 -0.00000 0.00000 2.54474 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74577 0.00000 0.00000 -0.00000 0.00000 2.74577 R29 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54372 R30 2.05713 0.00000 0.00000 0.00000 0.00001 2.05714 R31 2.51852 -0.00000 -0.00000 -0.00000 -0.00000 2.51851 R32 2.79269 -0.00000 -0.00000 0.00000 0.00000 2.79269 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58556 0.00000 -0.00000 -0.00000 -0.00000 2.58556 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78778 -0.00000 -0.00000 -0.00000 -0.00000 2.78778 R37 2.64831 -0.00000 -0.00000 -0.00000 -0.00000 2.64830 R38 2.64709 -0.00000 -0.00000 -0.00001 -0.00001 2.64708 R39 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R40 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R41 2.64608 -0.00000 -0.00000 -0.00000 -0.00001 2.64607 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 2.71734 -0.00000 -0.00000 -0.00001 -0.00001 2.71734 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 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.87030 0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79478 0.00000 0.00000 0.00000 0.00000 1.79478 A4 1.79499 -0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09745 A7 2.27353 -0.00000 -0.00000 0.00001 0.00000 2.27353 A8 1.94955 -0.00000 -0.00000 0.00000 0.00000 1.94956 A9 1.99859 0.00000 -0.00000 0.00000 0.00000 1.99859 A10 2.15961 -0.00000 -0.00000 0.00000 0.00000 2.15961 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A13 2.21695 0.00000 0.00000 -0.00000 -0.00000 2.21695 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92410 -0.00000 0.00000 0.00000 0.00000 1.92410 A16 1.88819 0.00000 -0.00000 0.00000 0.00000 1.88819 A17 1.90415 -0.00000 -0.00000 -0.00000 -0.00001 1.90415 A18 1.96314 0.00000 0.00000 0.00001 0.00001 1.96315 A19 1.87327 0.00000 0.00000 -0.00001 -0.00001 1.87326 A20 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A21 1.97949 -0.00000 -0.00000 -0.00001 -0.00001 1.97947 A22 2.00580 0.00000 0.00000 -0.00002 -0.00001 2.00578 A23 2.00202 0.00000 0.00000 -0.00001 -0.00000 2.00201 A24 2.11736 0.00000 -0.00000 0.00003 0.00003 2.11738 A25 2.10852 0.00000 -0.00000 0.00001 0.00001 2.10853 A26 2.03196 -0.00000 0.00000 -0.00000 0.00000 2.03196 A27 2.14730 0.00000 0.00000 -0.00002 -0.00002 2.14728 A28 1.94753 -0.00000 -0.00000 0.00001 0.00001 1.94753 A29 2.07652 -0.00000 -0.00001 0.00001 0.00001 2.07652 A30 2.10660 0.00000 0.00000 -0.00000 -0.00000 2.10660 A31 2.10010 0.00000 0.00000 -0.00001 -0.00001 2.10010 A32 2.08539 -0.00000 -0.00000 0.00001 0.00000 2.08540 A33 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A34 2.10968 0.00000 0.00000 -0.00000 -0.00000 2.10968 A35 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A36 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A37 2.01753 0.00000 -0.00000 0.00001 0.00000 2.01753 A38 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 A39 2.18090 -0.00000 -0.00000 -0.00000 -0.00000 2.18090 A40 2.15339 0.00000 0.00001 -0.00002 -0.00001 2.15338 A41 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 A42 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A43 2.08499 0.00000 -0.00000 0.00000 0.00000 2.08499 A44 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A45 2.03214 0.00000 0.00000 -0.00000 0.00000 2.03214 A46 2.12843 -0.00000 0.00000 -0.00001 -0.00001 2.12842 A47 1.93510 0.00000 -0.00000 -0.00001 -0.00001 1.93509 A48 1.94950 0.00000 -0.00000 0.00002 0.00001 1.94951 A49 1.99286 0.00000 0.00000 -0.00000 -0.00000 1.99286 A50 2.19239 -0.00000 -0.00000 0.00000 0.00000 2.19239 A51 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A52 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A53 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A54 2.25103 -0.00000 -0.00000 -0.00001 -0.00001 2.25102 A55 1.99650 0.00000 0.00000 -0.00000 0.00000 1.99650 A56 2.07839 -0.00000 -0.00000 0.00001 0.00001 2.07839 A57 2.20828 0.00000 0.00000 -0.00001 -0.00001 2.20828 A58 2.11658 0.00000 0.00000 -0.00000 -0.00000 2.11658 A59 2.08746 -0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07914 -0.00000 0.00000 -0.00000 -0.00000 2.07914 A61 2.10661 -0.00000 -0.00000 0.00000 -0.00000 2.10661 A62 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A63 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A65 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A66 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A67 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A71 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A72 2.10252 -0.00000 -0.00000 -0.00000 -0.00000 2.10252 A73 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A74 2.07832 -0.00000 -0.00000 0.00000 0.00000 2.07832 A75 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A76 3.14167 0.00000 0.00000 -0.00000 0.00000 3.14167 A77 3.14163 0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00861 -0.00000 -0.00000 -0.00001 -0.00001 0.00860 D2 3.13765 -0.00000 -0.00000 0.00001 0.00001 3.13766 D3 -0.00905 0.00000 0.00000 0.00000 0.00001 -0.00905 D4 3.13172 -0.00000 -0.00001 -0.00005 -0.00006 3.13167 D5 -0.89805 0.00000 0.00001 0.00005 0.00005 -0.89800 D6 1.64438 0.00000 0.00001 0.00005 0.00006 1.64444 D7 2.86393 0.00000 0.00001 0.00006 0.00006 2.86399 D8 -0.00674 -0.00000 -0.00000 0.00001 0.00001 -0.00673 D9 3.13456 0.00000 0.00000 0.00000 0.00001 3.13457 D10 0.00551 0.00000 -0.00000 -0.00001 -0.00001 0.00551 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D13 3.13372 0.00000 0.00001 -0.00007 -0.00005 3.13366 D14 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00283 -0.00000 0.00000 0.00000 0.00001 -0.00283 D17 3.13426 0.00000 0.00000 0.00000 0.00000 3.13427 D18 -3.13697 -0.00000 -0.00002 0.00008 0.00006 -3.13691 D19 0.00012 -0.00000 -0.00002 0.00008 0.00006 0.00018 D20 -0.82766 0.00000 0.00000 -0.00006 -0.00005 -0.82771 D21 -2.98093 -0.00000 0.00000 -0.00007 -0.00007 -2.98099 D22 1.22529 -0.00000 0.00000 -0.00007 -0.00006 1.22523 D23 2.30581 0.00000 0.00002 -0.00014 -0.00012 2.30570 D24 0.15254 -0.00000 0.00002 -0.00015 -0.00013 0.15241 D25 -1.92442 0.00000 0.00002 -0.00015 -0.00013 -1.92455 D26 -0.00558 0.00000 0.00000 0.00000 0.00001 -0.00557 D27 -3.13537 0.00000 0.00000 -0.00001 -0.00001 -3.13538 D28 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D29 -3.13784 0.00000 0.00000 0.00002 0.00002 -3.13782 D30 1.20781 -0.00000 -0.00001 0.00000 -0.00001 1.20780 D31 -1.29198 -0.00000 -0.00001 0.00001 0.00000 -1.29198 D32 -2.59606 -0.00000 -0.00001 -0.00002 -0.00002 -2.59608 D33 -2.96639 -0.00000 -0.00001 0.00001 0.00000 -2.96639 D34 0.81701 -0.00000 -0.00001 0.00002 0.00001 0.81702 D35 -0.48707 -0.00000 -0.00001 -0.00001 -0.00001 -0.48708 D36 -0.86412 0.00000 -0.00001 0.00001 0.00000 -0.86412 D37 2.91928 0.00000 -0.00000 0.00002 0.00001 2.91929 D38 1.61520 0.00000 -0.00000 -0.00001 -0.00001 1.61519 D39 -0.03993 0.00000 0.00001 -0.00001 0.00000 -0.03993 D40 -2.56012 0.00000 0.00000 0.00001 0.00001 -2.56011 D41 2.45095 0.00000 0.00001 -0.00002 -0.00001 2.45094 D42 -0.06924 -0.00000 0.00000 -0.00000 -0.00000 -0.06924 D43 0.07405 0.00000 0.00000 -0.00001 -0.00000 0.07404 D44 2.66946 0.00000 0.00000 0.00003 0.00003 2.66949 D45 -2.39736 0.00000 0.00000 0.00001 0.00001 -2.39735 D46 0.19805 0.00000 0.00000 0.00005 0.00005 0.19810 D47 -2.87008 -0.00000 -0.00001 0.00002 0.00000 -2.87007 D48 0.28660 -0.00000 -0.00001 0.00002 0.00001 0.28661 D49 -0.28107 0.00000 -0.00000 -0.00001 -0.00001 -0.28108 D50 2.87560 0.00000 0.00000 -0.00000 -0.00000 2.87560 D51 2.29942 -0.00000 -0.00001 0.00002 0.00001 2.29943 D52 -0.82709 0.00000 -0.00001 0.00002 0.00002 -0.82707 D53 0.06214 -0.00000 0.00002 -0.00004 -0.00002 0.06212 D54 3.06653 -0.00000 0.00001 -0.00001 0.00000 3.06653 D55 -2.48425 -0.00000 0.00001 -0.00002 -0.00001 -2.48426 D56 0.52014 -0.00000 0.00000 0.00001 0.00001 0.52016 D57 1.22942 0.00000 0.00002 -0.00005 -0.00003 1.22939 D58 -2.04937 0.00000 0.00002 -0.00002 -0.00001 -2.04938 D59 -0.20651 0.00000 0.00001 -0.00001 -0.00000 -0.20651 D60 -2.55851 0.00000 0.00001 -0.00001 0.00000 -2.55851 D61 2.32194 -0.00000 0.00000 0.00002 0.00002 2.32196 D62 -0.03007 -0.00000 0.00000 0.00003 0.00003 -0.03004 D63 3.13396 -0.00000 0.00000 0.00002 0.00002 3.13398 D64 -0.21001 0.00000 0.00001 0.00000 0.00001 -0.21000 D65 -0.02282 -0.00000 -0.00001 0.00001 0.00001 -0.02281 D66 2.91640 0.00000 -0.00000 0.00000 -0.00000 2.91639 D67 -2.83375 -0.00000 -0.00000 -0.00001 -0.00001 -2.83376 D68 0.50800 0.00000 0.00001 -0.00001 0.00000 0.50800 D69 0.50610 -0.00000 -0.00001 0.00000 -0.00001 0.50609 D70 -2.43534 -0.00000 0.00000 0.00001 0.00001 -2.43533 D71 -0.27036 0.00000 0.00001 0.00000 0.00001 -0.27035 D72 2.65605 -0.00000 -0.00000 -0.00000 -0.00001 2.65604 D73 2.74673 -0.00000 -0.00001 0.00003 0.00002 2.74675 D74 -0.25209 -0.00000 -0.00001 -0.00001 -0.00001 -0.25210 D75 -0.11264 0.00000 0.00001 0.00007 0.00007 -0.11257 D76 3.01571 0.00000 0.00000 0.00008 0.00009 3.01580 D77 1.20692 -0.00000 0.00000 0.00005 0.00006 1.20698 D78 -1.94792 -0.00000 0.00000 0.00007 0.00007 -1.94784 D79 -2.72995 -0.00000 0.00000 0.00004 0.00004 -2.72991 D80 0.39840 0.00000 0.00000 0.00005 0.00006 0.39846 D81 0.00813 -0.00000 0.00000 -0.00000 -0.00000 0.00813 D82 -3.13938 -0.00000 -0.00001 -0.00003 -0.00003 -3.13941 D83 -3.13255 0.00000 0.00001 0.00006 0.00007 -3.13248 D84 0.00312 0.00000 0.00000 0.00003 0.00004 0.00316 D85 -3.06067 0.00000 0.00005 0.00045 0.00050 -3.06017 D86 0.08224 0.00000 0.00006 0.00045 0.00051 0.08275 D87 0.08709 0.00000 0.00006 0.00047 0.00053 0.08762 D88 -3.05318 0.00000 0.00006 0.00047 0.00054 -3.05264 D89 -3.13547 -0.00000 -0.00000 0.00004 0.00004 -3.13543 D90 0.01172 -0.00000 0.00000 0.00006 0.00006 0.01178 D91 0.00481 -0.00000 -0.00000 0.00004 0.00004 0.00485 D92 -3.13119 -0.00000 -0.00000 0.00006 0.00006 -3.13113 D93 3.13656 -0.00000 -0.00000 -0.00003 -0.00003 3.13654 D94 -0.00393 0.00000 -0.00000 -0.00003 -0.00003 -0.00396 D95 -0.00374 0.00000 0.00000 -0.00002 -0.00002 -0.00376 D96 3.13896 0.00000 0.00000 -0.00003 -0.00003 3.13893 D97 -0.00245 0.00000 0.00000 -0.00003 -0.00002 -0.00248 D98 -3.14136 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D99 3.13363 0.00000 0.00000 -0.00005 -0.00004 3.13358 D100 -0.00528 0.00000 -0.00000 -0.00003 -0.00003 -0.00532 D101 -0.00102 -0.00000 -0.00000 -0.00000 -0.00001 -0.00103 D102 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D103 3.13790 0.00000 0.00000 -0.00002 -0.00002 3.13788 D104 -0.00214 0.00000 0.00000 -0.00002 -0.00001 -0.00215 D105 0.00208 -0.00000 -0.00000 0.00002 0.00002 0.00210 D106 -3.14067 -0.00000 -0.00000 0.00001 0.00001 -3.14066 D107 -3.14107 -0.00000 -0.00000 0.00002 0.00002 -3.14105 D108 -0.00064 -0.00000 -0.00000 0.00001 0.00001 -0.00063 D109 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D112 0.00038 -0.00000 -0.00000 0.00001 0.00001 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001920 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.404370D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7437 -DE/DX = 0.0 ! ! R2 R(1,23) 1.714 -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) 1.3553 -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) 1.5609 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4815 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4718 -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) 1.453 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3461 -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) 89.0179 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1609 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8332 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8453 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5596 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1751 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2639 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7013 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.511 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7365 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7524 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2494 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0219 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7281 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2429 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1852 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0995 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4802 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.33 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4594 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4155 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9228 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7069 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.317 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8099 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4227 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0303 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5855 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9759 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6991 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3266 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4846 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1831 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8755 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8463 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2737 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5961 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3318 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9563 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3798 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0669 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.9834 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.4609 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1252 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.433 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9495 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8722 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6988 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1823 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6145 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1993 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7041 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3219 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.974 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.391 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0832 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5249 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2712 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6029 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1258 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7001 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3926 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9065 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5828 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4511 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9659 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3214 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.7997 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8789 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5946 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9398 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4656 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6748 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0792 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.246 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0047 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4928 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7748 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5184 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4312 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4516 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.2192 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.0946 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3856 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5976 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3154 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4129 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0746 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5456 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2906 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.693 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.162 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5803 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7317 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.0105 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.4243 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.7984 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.2003 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1068 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.7327 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.2687 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3193 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6439 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.0972 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7838 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.2017 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.025 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.7446 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9616 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.8118 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.9079 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.5104 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.263 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.5433 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2877 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6836 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4287 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9672 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2423 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9504 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.358 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3501 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.443 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.4216 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.1047 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.7599 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.7475 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.3878 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.5589 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6995 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3378 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.8027 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.4387 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.4208 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.832 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5918 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0384 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7214 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5638 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0322 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3069 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.0971 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3625 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.1065 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.9969 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.5341 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4898 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.18 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.3772 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4444 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.4497 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.7924 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.1547 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.6032 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.4121 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.83 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4659 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8749 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.4781 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.1811 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -175.3347 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 4.7412 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 5.0205 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -174.9036 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6466 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.6752 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.2778 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.4004 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.7103 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2269 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2154 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8474 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.142 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9876 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.5409 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.3047 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.059 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9696 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7874 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1232 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1204 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9464 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9691 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0359 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0186 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9551 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9143 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647516 5.300796 7.297112 2 9 0 -1.111869 7.920002 3.842931 3 9 0 3.888184 9.620399 3.883496 4 8 0 3.115725 5.624542 4.903920 5 1 0 3.257695 5.387604 3.965798 6 7 0 5.256001 7.457600 0.950120 7 7 0 4.349648 6.053494 2.457977 8 7 0 4.951280 7.088924 3.082036 9 7 0 2.054272 7.542763 8.479325 10 7 0 -0.391476 9.413765 15.446289 11 6 0 4.555628 6.320531 1.180919 12 6 0 5.483177 7.915252 2.169662 13 6 0 4.939667 7.174070 4.534438 14 6 0 3.540018 6.927139 5.063339 15 6 0 2.419447 8.005246 4.927430 16 6 0 1.063681 7.508716 4.595416 17 6 0 0.117018 8.359196 4.155088 18 6 0 0.345128 9.790586 4.256539 19 6 0 1.632656 10.179538 4.202609 20 6 0 2.658394 9.344302 4.365214 21 6 0 3.075607 7.577936 6.296636 22 6 0 2.296474 6.917835 7.364905 23 6 0 1.009619 5.522433 8.872516 24 6 0 1.323954 6.765017 9.351271 25 6 0 0.953304 7.318422 10.667578 26 6 0 0.295371 6.536304 11.626433 27 6 0 -0.053712 7.070332 12.856444 28 6 0 0.257485 8.404916 13.144065 29 6 0 0.917752 9.195947 12.197724 30 6 0 1.261166 8.651192 10.969443 31 6 0 -0.102020 8.963692 14.419309 32 1 0 4.187618 5.673195 0.398176 33 1 0 6.010791 8.819192 2.437459 34 1 0 0.834850 6.457876 4.722879 35 1 0 -0.486500 10.426367 4.555201 36 1 0 3.702661 8.372134 6.689532 37 1 0 0.445904 4.733575 9.348527 38 1 0 0.055728 5.499359 11.418087 39 1 0 -0.562393 6.461602 13.595289 40 1 0 1.156464 10.228355 12.427281 41 1 0 1.771991 9.254401 10.228573 42 1 0 5.325956 8.149132 4.820207 43 1 0 5.585143 6.392324 4.943806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138659 0.000000 3 F 5.944102 5.281432 0.000000 4 O 2.826273 4.926194 4.195812 0.000000 5 H 3.701063 5.051854 4.280286 0.977940 0.000000 6 N 7.612968 7.009418 3.892726 4.855246 4.168024 7 N 5.593327 5.935497 3.868833 2.772941 1.977194 8 N 5.646161 6.166963 2.860224 2.972026 2.558077 9 N 2.567001 5.626980 5.366698 4.194017 5.144401 10 N 9.353239 11.721271 12.331114 11.738834 12.701499 11 C 6.848708 6.462596 4.317237 4.051969 3.211002 12 C 6.916532 6.804005 2.896335 4.281162 3.816789 13 C 4.688261 6.136423 2.741144 2.421636 2.518699 14 C 3.349075 4.910725 2.960895 1.379202 1.911667 15 C 3.677679 3.695077 2.419857 2.480546 2.911949 16 C 3.537646 2.338463 3.597757 2.802886 3.115964 17 C 4.644195 1.341825 3.985736 4.126902 4.327822 18 C 5.576695 2.406864 3.566703 5.044922 5.287138 19 C 5.777396 3.573134 2.345608 4.841417 5.065517 20 C 5.095866 4.064024 1.349320 3.786287 4.021710 21 C 2.868059 4.865453 3.264228 2.399378 3.203672 22 C 1.743720 5.002544 4.685895 2.898315 3.849608 23 C 1.714040 5.962028 7.068931 4.493981 5.398880 24 C 2.543267 6.132620 6.680199 4.928495 5.885571 25 C 3.989083 7.155602 7.741859 6.384751 7.345211 26 C 4.700829 8.029810 9.075958 7.346965 8.293383 27 C 6.077138 9.115100 10.126953 8.682067 9.635381 28 C 6.764215 9.413892 10.020854 9.154235 10.116621 29 C 6.302441 8.691948 8.839119 8.413418 9.367146 30 C 4.986024 7.546728 7.619136 7.027843 7.980488 31 C 8.197766 10.675619 11.285227 10.585199 11.547812 32 H 7.361123 6.708133 5.274234 4.631744 3.697871 33 H 7.418457 7.315476 2.690431 4.966953 4.657376 34 H 2.936995 2.588791 4.475373 2.435079 2.754783 35 H 6.192219 2.679604 4.498736 6.012915 6.305198 36 H 3.745115 5.611350 3.076756 3.328988 4.064989 37 H 2.444159 6.549165 8.099192 5.260827 6.108003 38 H 4.422177 8.037772 9.404295 7.198168 8.111824 39 H 6.774821 9.876100 11.140223 9.474657 10.415068 40 H 7.130260 9.174143 8.990449 9.035196 9.972199 41 H 4.923409 7.132580 6.698674 6.582814 7.508781 42 H 5.270579 6.515609 2.260363 3.356440 3.554400 43 H 4.715336 6.956701 3.797946 2.586330 2.717163 6 7 8 9 10 6 N 0.000000 7 N 2.250916 0.000000 8 N 2.184912 1.350379 0.000000 9 N 8.182130 6.613872 6.142422 0.000000 10 N 15.679907 14.229052 13.668383 7.617146 0.000000 11 C 1.355256 1.320838 2.088352 7.811361 15.412421 12 C 1.322247 2.198671 1.340954 7.190826 14.595407 13 C 3.609403 2.432180 1.454942 4.901385 12.349324 14 C 4.488269 2.864728 2.437909 3.775631 11.377416 15 C 4.915786 3.692318 3.264247 3.600444 10.978689 16 C 5.555749 4.181375 4.192848 4.008388 11.112521 17 C 6.123222 5.109952 5.112252 4.808174 11.351735 18 C 6.363325 5.765142 5.467639 5.079942 11.220298 19 C 5.578195 5.239277 4.671279 5.041889 11.450059 20 C 4.687224 4.162608 3.462745 4.531712 11.493336 21 C 5.775277 4.322314 3.753789 2.410082 9.955254 22 C 7.085169 5.388929 5.041849 1.300434 8.874880 23 C 9.194618 7.251492 7.177761 2.308167 7.766596 24 C 9.301613 7.561653 7.250223 1.377877 6.863512 25 C 10.628337 8.974004 8.577700 2.459860 5.388411 26 C 11.808484 10.036476 9.746261 3.743125 4.831442 27 C 13.042376 11.338062 10.981318 4.881184 3.508997 28 C 13.212678 11.681929 11.180697 5.072628 2.595989 29 C 12.179937 10.794239 10.188458 4.225067 3.509230 30 C 10.852198 9.419757 8.846967 2.838719 4.832689 31 C 14.573803 13.090457 12.553261 6.477040 1.158032 32 H 2.151787 2.100872 3.128989 8.564544 16.168045 33 H 2.153095 3.226283 2.128819 7.333993 14.511106 34 H 5.897435 4.200846 4.476112 4.095712 11.190741 35 H 7.401791 6.848992 6.548144 5.492671 10.938473 36 H 6.015820 4.868340 4.027370 2.570680 9.722538 37 H 10.054382 8.028766 8.069387 3.351701 7.732275 38 H 11.851408 9.951301 9.797086 4.099513 5.634623 39 H 13.955143 12.179262 11.887919 5.847131 3.488650 40 H 12.498341 11.270001 10.563630 4.858480 3.489138 41 H 10.072563 8.790466 8.116044 2.463587 5.650711 42 H 3.932007 3.305300 2.070185 4.945780 12.132681 43 H 4.146405 2.796533 2.086438 5.127421 12.455971 11 12 13 14 15 11 C 0.000000 12 C 2.093106 0.000000 13 C 3.481681 2.537108 0.000000 14 C 4.058648 3.622927 1.516486 0.000000 15 C 4.630106 4.123085 2.682686 1.560918 0.000000 16 C 5.026358 5.057816 3.890883 2.586393 1.481511 17 C 5.718662 5.738873 4.980600 3.820030 2.454174 18 C 6.263309 5.854185 5.294636 4.365498 2.817860 19 C 5.706691 4.907788 4.480990 3.867426 2.423211 20 C 4.783557 3.852535 3.153212 2.665954 1.471820 21 C 5.471936 4.789790 2.596761 1.469773 1.577297 22 C 6.610767 6.175797 3.881195 2.616046 2.671867 23 C 8.507162 8.406340 6.082114 4.783926 4.869875 24 C 8.797496 8.378406 6.036770 4.829450 4.723203 25 C 10.196530 9.648343 7.316238 6.184795 5.964109 26 C 11.282957 10.874067 8.501331 7.331759 7.179563 27 C 12.574820 12.065585 9.705688 8.583000 8.358220 28 C 12.881598 12.164915 9.877424 8.846298 8.505699 29 C 11.952914 11.092579 8.887618 7.932416 7.518646 30 C 10.587761 9.787908 7.557947 6.561066 6.185854 31 C 14.280579 13.503610 11.239752 10.244323 9.867734 32 H 1.080353 3.137428 4.463952 4.873962 5.392498 33 H 3.152729 1.080370 2.872464 4.071833 4.445247 34 H 5.138923 5.499982 4.171087 2.766596 2.224217 35 H 7.325758 6.901705 6.326227 5.358697 3.800645 36 H 5.939819 4.879365 2.758618 2.181505 2.210486 37 H 9.279983 9.329163 7.023203 5.722596 5.843356 38 H 11.212628 10.992138 8.604775 7.386586 7.348147 39 H 13.428724 13.007958 10.624467 9.478432 9.295482 40 H 12.381683 11.370560 9.270289 8.414690 7.923706 41 H 9.910413 8.972863 6.839966 5.934789 5.484680 42 H 4.145070 2.665484 1.087028 2.177603 2.912044 43 H 3.901842 3.166319 1.093320 2.117275 3.552945 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416213 1.452999 0.000000 19 C 2.758862 2.369190 1.346076 0.000000 20 C 2.442433 2.733712 2.358428 1.332741 0.000000 21 C 2.635676 3.734949 4.063661 3.638048 2.650379 22 C 3.088525 4.138898 4.660729 4.591240 3.875162 23 C 4.716124 5.576566 6.321862 6.624563 6.135220 24 C 4.820683 5.567622 6.005703 6.185707 5.770114 25 C 6.076145 6.647940 6.898036 7.102346 6.836031 26 C 7.139403 7.692577 8.056560 8.377031 8.135971 27 C 8.347774 8.797950 9.028689 9.348789 9.199318 28 C 8.633222 8.990191 8.995326 9.219003 9.149593 29 C 7.788654 8.125597 7.983979 8.087052 8.024965 30 C 6.478616 6.915907 6.870257 6.947222 6.785904 31 C 9.999234 10.284338 10.206154 10.433999 10.433100 32 H 5.544813 6.156198 6.826757 6.427182 5.617200 33 H 5.554100 6.156169 6.029295 4.912674 3.902633 34 H 1.082994 2.110139 3.400626 3.841607 3.432884 35 H 3.304143 2.190324 1.088587 2.162421 3.331263 36 H 3.477790 4.390946 4.382293 3.706267 2.727281 37 H 5.538513 6.342326 7.177177 7.585999 7.140541 38 H 7.183475 7.805996 8.353811 8.743792 8.443961 39 H 9.205339 9.652971 9.955802 10.337492 10.192042 40 H 8.291149 8.544202 8.222587 8.238591 8.248289 41 H 5.939830 6.358267 6.163492 6.098159 5.930665 42 H 4.315977 5.255430 5.274537 4.259629 2.958266 43 H 4.670259 5.864388 6.283174 5.523995 4.196999 21 22 23 24 25 21 C 0.000000 22 C 1.477830 0.000000 23 C 3.889545 2.424053 0.000000 24 C 3.613852 2.216934 1.368221 0.000000 25 C 4.865866 3.587788 2.539881 1.475229 0.000000 26 C 6.100938 4.723409 3.020289 2.507320 1.401423 27 C 7.285697 5.975251 4.404355 3.778547 2.422141 28 C 7.450705 6.306154 5.207739 4.267542 2.792423 29 C 6.488231 5.517863 4.955821 3.765198 2.422336 30 C 5.126325 4.131475 3.774853 2.485977 1.400777 31 C 8.831503 7.726766 6.621549 5.705486 4.230379 32 H 6.297336 7.325358 9.051898 9.463116 10.891656 33 H 5.004924 6.456860 8.791490 8.601562 9.775753 34 H 2.958418 3.054212 4.257357 4.664287 6.007829 35 H 4.882086 5.286698 6.702697 6.299644 7.006675 36 H 1.085502 2.132715 4.487615 3.914834 4.949153 37 H 4.931508 3.482866 1.080120 2.213083 2.945978 38 H 6.298366 4.843686 2.718524 2.735327 2.162845 39 H 8.231135 6.870149 5.065357 4.654251 3.406314 40 H 6.949291 6.155227 5.899460 4.635149 3.406691 41 H 4.468790 3.732991 4.043228 2.677206 2.147321 42 H 2.751396 4.143591 6.477000 6.201802 7.348599 43 H 3.087651 4.117430 6.093184 6.141855 7.421129 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.407561 1.400244 0.000000 29 C 2.790597 2.428146 1.399016 0.000000 30 C 2.416018 2.790841 2.407698 1.386854 0.000000 31 C 3.721597 2.455543 1.437957 2.455466 3.722567 32 H 11.915045 13.234399 13.614916 12.740924 11.365927 33 H 11.059604 12.181624 12.161561 11.015615 9.766367 34 H 6.925045 8.204848 8.662603 7.960981 6.634150 35 H 8.108404 8.964425 8.854850 7.867275 6.880994 36 H 6.273187 7.337290 7.316510 6.226923 4.935222 37 H 2.908840 4.244471 5.283972 5.315386 4.317377 38 H 1.084478 2.132793 3.385553 3.875008 3.404176 39 H 2.148891 1.084067 2.156913 3.408909 3.874885 40 H 3.874801 3.409079 2.155661 1.084226 2.150279 41 H 3.394476 3.874152 3.393442 2.147253 1.083371 42 H 8.615841 9.730660 9.748920 8.657705 7.388349 43 H 8.524079 9.739929 9.983923 9.069960 7.752907 31 32 33 34 35 31 C 0.000000 32 H 15.027326 0.000000 33 H 13.451842 4.168925 0.000000 34 H 10.058707 5.528095 6.131013 0.000000 35 H 9.979372 7.856264 7.020159 4.186049 0.000000 36 H 8.635681 6.862989 4.858750 3.969438 5.130722 37 H 6.626231 9.746389 9.768475 4.951880 7.500216 38 H 4.586264 11.770352 11.275449 6.808201 8.465732 39 H 2.674211 14.048060 13.162908 8.981757 9.871591 40 H 2.674197 13.215020 11.195838 8.583575 8.044139 41 H 4.599858 10.737645 8.880219 6.245915 6.217832 42 H 11.057540 5.194270 2.568164 4.799985 6.248253 43 H 11.346405 4.809675 3.514632 4.755879 7.299956 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.626627 2.240924 0.000000 39 H 8.338483 4.694436 2.459308 0.000000 40 H 6.546025 6.338473 4.959184 4.301993 0.000000 41 H 4.126826 4.792793 4.296608 4.958211 2.482292 42 H 2.485799 7.482421 8.850346 10.701518 8.920505 43 H 3.242059 6.968844 8.560849 10.613442 9.504248 41 42 43 41 H 0.000000 42 H 6.565266 0.000000 43 H 7.117611 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277852 0.0637785 0.0619053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97202 -25.28318 -25.27259 -19.67280 -14.86775 Alpha occ. eigenvalues -- -14.80782 -14.77793 -14.77422 -14.76558 -10.66237 Alpha occ. eigenvalues -- -10.66005 -10.64815 -10.63908 -10.62918 -10.61976 Alpha occ. eigenvalues -- -10.61118 -10.61042 -10.60730 -10.60157 -10.60110 Alpha occ. eigenvalues -- -10.60044 -10.59149 -10.58923 -10.58592 -10.57898 Alpha occ. eigenvalues -- -10.57820 -10.57739 -10.57114 -10.56713 -10.54467 Alpha occ. eigenvalues -- -8.31741 -6.23708 -6.23478 -6.23295 -1.37972 Alpha occ. eigenvalues -- -1.37192 -1.21870 -1.19230 -1.09377 -1.02856 Alpha occ. eigenvalues -- -1.02521 -1.01287 -0.98543 -0.96431 -0.95078 Alpha occ. eigenvalues -- -0.90816 -0.90520 -0.86462 -0.86137 -0.85400 Alpha occ. eigenvalues -- -0.84552 -0.81330 -0.74900 -0.73333 -0.72796 Alpha occ. eigenvalues -- -0.71557 -0.70895 -0.70683 -0.69435 -0.66296 Alpha occ. eigenvalues -- -0.65020 -0.64017 -0.63924 -0.63529 -0.61707 Alpha occ. eigenvalues -- -0.61394 -0.59743 -0.59418 -0.57632 -0.56881 Alpha occ. eigenvalues -- -0.56729 -0.56298 -0.54932 -0.53864 -0.53565 Alpha occ. eigenvalues -- -0.53103 -0.52161 -0.51335 -0.50837 -0.50756 Alpha occ. eigenvalues -- -0.50418 -0.49137 -0.49071 -0.47883 -0.47781 Alpha occ. eigenvalues -- -0.47185 -0.46387 -0.45411 -0.44753 -0.44532 Alpha occ. eigenvalues -- -0.44009 -0.43136 -0.42233 -0.42081 -0.40290 Alpha occ. eigenvalues -- -0.40109 -0.39190 -0.36725 -0.36356 -0.35764 Alpha occ. eigenvalues -- -0.35586 -0.34698 -0.33967 -0.33243 -0.32612 Alpha occ. eigenvalues -- -0.30813 -0.28496 -0.26766 Alpha virt. eigenvalues -- -0.06696 -0.03397 0.00152 0.01930 0.03730 Alpha virt. eigenvalues -- 0.04800 0.06540 0.07762 0.07818 0.08709 Alpha virt. eigenvalues -- 0.09752 0.11459 0.12912 0.14237 0.14960 Alpha virt. eigenvalues -- 0.15250 0.15907 0.16712 0.17507 0.17982 Alpha virt. eigenvalues -- 0.18383 0.19184 0.19471 0.20385 0.20695 Alpha virt. eigenvalues -- 0.20777 0.21758 0.22500 0.23076 0.23482 Alpha virt. eigenvalues -- 0.24105 0.24449 0.24962 0.25649 0.27246 Alpha virt. eigenvalues -- 0.28054 0.28625 0.29221 0.29433 0.29787 Alpha virt. eigenvalues -- 0.31284 0.32081 0.33420 0.34306 0.34435 Alpha virt. eigenvalues -- 0.36251 0.36758 0.37063 0.38927 0.39639 Alpha virt. eigenvalues -- 0.40108 0.40909 0.42208 0.43518 0.44262 Alpha virt. eigenvalues -- 0.44920 0.47071 0.47716 0.49802 0.51072 Alpha virt. eigenvalues -- 0.51646 0.52766 0.53925 0.54109 0.54265 Alpha virt. eigenvalues -- 0.55253 0.55878 0.56183 0.56754 0.57357 Alpha virt. eigenvalues -- 0.58043 0.58119 0.58599 0.59194 0.59385 Alpha virt. eigenvalues -- 0.60114 0.60415 0.60741 0.61546 0.61986 Alpha virt. eigenvalues -- 0.62495 0.62792 0.63245 0.63770 0.63963 Alpha virt. eigenvalues -- 0.64700 0.64813 0.65034 0.66479 0.66799 Alpha virt. eigenvalues -- 0.67619 0.68086 0.69481 0.69739 0.69800 Alpha virt. eigenvalues -- 0.70106 0.70576 0.71160 0.71756 0.72484 Alpha virt. eigenvalues -- 0.72874 0.73760 0.74771 0.75233 0.75606 Alpha virt. eigenvalues -- 0.77080 0.77354 0.78533 0.78906 0.80368 Alpha virt. eigenvalues -- 0.80964 0.81196 0.82169 0.82624 0.82982 Alpha virt. eigenvalues -- 0.83466 0.84020 0.84410 0.84693 0.86595 Alpha virt. eigenvalues -- 0.87129 0.87383 0.87600 0.88202 0.88912 Alpha virt. eigenvalues -- 0.89170 0.89368 0.89985 0.90512 0.90783 Alpha virt. eigenvalues -- 0.91197 0.91528 0.92068 0.92948 0.93523 Alpha virt. eigenvalues -- 0.94232 0.95466 0.95615 0.96189 0.97378 Alpha virt. eigenvalues -- 0.97813 0.98184 0.99164 1.00422 1.01351 Alpha virt. eigenvalues -- 1.02341 1.03047 1.03772 1.04594 1.05171 Alpha virt. eigenvalues -- 1.05788 1.07097 1.07540 1.08710 1.09137 Alpha virt. eigenvalues -- 1.11639 1.13886 1.14570 1.15435 1.15851 Alpha virt. eigenvalues -- 1.18005 1.18832 1.19067 1.20901 1.21917 Alpha virt. eigenvalues -- 1.23631 1.24009 1.25271 1.26723 1.27672 Alpha virt. eigenvalues -- 1.28484 1.29184 1.30067 1.30902 1.32180 Alpha virt. eigenvalues -- 1.33353 1.34406 1.35957 1.36882 1.37395 Alpha virt. eigenvalues -- 1.38489 1.38754 1.39592 1.40178 1.41078 Alpha virt. eigenvalues -- 1.42140 1.43034 1.43514 1.43733 1.44168 Alpha virt. eigenvalues -- 1.44463 1.45553 1.46886 1.47362 1.48063 Alpha virt. eigenvalues -- 1.48662 1.49321 1.49769 1.51262 1.52613 Alpha virt. eigenvalues -- 1.52869 1.53889 1.55735 1.56459 1.56826 Alpha virt. eigenvalues -- 1.57272 1.57513 1.57997 1.58519 1.60411 Alpha virt. eigenvalues -- 1.62717 1.65302 1.66603 1.69059 1.69875 Alpha virt. eigenvalues -- 1.70453 1.71103 1.71860 1.75102 1.75944 Alpha virt. eigenvalues -- 1.76585 1.77591 1.78996 1.79662 1.81529 Alpha virt. eigenvalues -- 1.82073 1.82643 1.84192 1.84709 1.84846 Alpha virt. eigenvalues -- 1.86053 1.86127 1.86971 1.87464 1.89402 Alpha virt. eigenvalues -- 1.90648 1.91284 1.91538 1.92233 1.93677 Alpha virt. eigenvalues -- 1.94093 1.95817 1.96017 1.96790 1.97108 Alpha virt. eigenvalues -- 1.98060 1.98196 1.98879 2.00128 2.00818 Alpha virt. eigenvalues -- 2.00937 2.01500 2.01803 2.02435 2.03772 Alpha virt. eigenvalues -- 2.04649 2.05151 2.05617 2.06120 2.07180 Alpha virt. eigenvalues -- 2.08169 2.09357 2.10334 2.10630 2.12003 Alpha virt. eigenvalues -- 2.13310 2.14618 2.14977 2.15814 2.15980 Alpha virt. eigenvalues -- 2.18282 2.19015 2.19595 2.21070 2.22158 Alpha virt. eigenvalues -- 2.22865 2.23238 2.24317 2.26560 2.27364 Alpha virt. eigenvalues -- 2.28480 2.29581 2.30672 2.30856 2.31566 Alpha virt. eigenvalues -- 2.32120 2.32658 2.33788 2.33917 2.35506 Alpha virt. eigenvalues -- 2.37290 2.38232 2.39180 2.40470 2.41239 Alpha virt. eigenvalues -- 2.41929 2.42044 2.42780 2.43566 2.44167 Alpha virt. eigenvalues -- 2.45202 2.46665 2.47308 2.47644 2.49334 Alpha virt. eigenvalues -- 2.50136 2.50890 2.51376 2.51891 2.52538 Alpha virt. eigenvalues -- 2.53023 2.55321 2.55949 2.56451 2.58604 Alpha virt. eigenvalues -- 2.58733 2.59948 2.60685 2.60972 2.61524 Alpha virt. eigenvalues -- 2.61992 2.63543 2.64289 2.64375 2.64955 Alpha virt. eigenvalues -- 2.65901 2.66298 2.66852 2.68847 2.69272 Alpha virt. eigenvalues -- 2.69588 2.70426 2.71371 2.72594 2.75040 Alpha virt. eigenvalues -- 2.75479 2.77337 2.78489 2.79197 2.80741 Alpha virt. eigenvalues -- 2.82073 2.84613 2.85498 2.85692 2.86570 Alpha virt. eigenvalues -- 2.87414 2.88739 2.90833 2.91287 2.93306 Alpha virt. eigenvalues -- 2.95890 2.97099 2.98093 3.03058 3.05048 Alpha virt. eigenvalues -- 3.05570 3.06180 3.06305 3.09727 3.12352 Alpha virt. eigenvalues -- 3.12945 3.16818 3.18378 3.19725 3.20209 Alpha virt. eigenvalues -- 3.24162 3.26228 3.26496 3.29624 3.35544 Alpha virt. eigenvalues -- 3.39141 3.39655 3.41694 3.45152 3.46843 Alpha virt. eigenvalues -- 3.49618 3.51005 3.52680 3.57049 3.58797 Alpha virt. eigenvalues -- 3.78179 3.82728 4.00795 4.03481 4.06173 Alpha virt. eigenvalues -- 4.06800 4.08871 4.12830 4.13980 4.16530 Alpha virt. eigenvalues -- 4.16803 4.18619 4.20240 4.23232 4.28987 Alpha virt. eigenvalues -- 4.31870 4.37029 4.38623 4.40895 4.43657 Alpha virt. eigenvalues -- 4.43975 4.44995 4.47912 4.55476 4.64671 Alpha virt. eigenvalues -- 4.70669 4.72916 4.78894 4.91524 5.14588 Alpha virt. eigenvalues -- 5.44676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274523 -0.000010 0.000000 0.005679 -0.000185 0.000000 2 F -0.000010 9.103032 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118151 0.000015 0.000009 -0.000199 4 O 0.005679 -0.000000 0.000015 8.205079 0.290456 -0.000014 5 H -0.000185 0.000000 0.000009 0.290456 0.313751 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.766609 7 N 0.000018 -0.000000 -0.000057 -0.020858 0.049713 -0.069262 8 N -0.000009 0.000000 -0.005203 -0.003087 -0.005375 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-0.093881 14 C 0.297254 15 C -0.135046 16 C -0.134928 17 C 0.323462 18 C -0.175768 19 C -0.135404 20 C 0.337285 21 C -0.154917 22 C 0.085758 23 C -0.390986 24 C 0.249250 25 C 0.065293 26 C -0.155521 27 C -0.112846 28 C 0.039620 29 C -0.106696 30 C -0.148731 31 C 0.260682 32 H 0.178708 33 H 0.203008 34 H 0.175216 35 H 0.175436 36 H 0.211182 37 H 0.205220 38 H 0.157119 39 H 0.173311 40 H 0.172131 41 H 0.165066 42 H 0.189414 43 H 0.203700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342935 2 F -0.301717 3 F -0.290106 4 O -0.207049 6 N -0.527462 7 N -0.337538 8 N -0.282834 9 N -0.504345 10 N -0.520340 11 C 0.399032 12 C 0.487750 13 C 0.299232 14 C 0.297254 15 C -0.135046 16 C 0.040288 17 C 0.323462 18 C -0.000333 19 C -0.135404 20 C 0.337285 21 C 0.056266 22 C 0.085758 23 C -0.185766 24 C 0.249250 25 C 0.065293 26 C 0.001598 27 C 0.060465 28 C 0.039620 29 C 0.065434 30 C 0.016335 31 C 0.260682 Electronic spatial extent (au): = 99975.3176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3138 Y= -5.1509 Z= -2.6467 Tot= 6.6721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.3874 YY= -250.9812 ZZ= -295.4250 XY= 26.1645 XZ= 33.2579 YZ= -70.9258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.8771 YY= -16.7167 ZZ= -61.1605 XY= 26.1645 XZ= 33.2579 YZ= -70.9258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.3003 YYY= -4854.6697 ZZZ= -6281.4340 XYY= -162.6596 XXY= -1166.5745 XXZ= -1063.7315 XZZ= -125.2859 YZZ= -2956.0435 YYZ= -2121.0162 XYZ= 310.4111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7298.1726 YYYY= -71829.2299 ZZZZ= -116865.8166 XXXY= -6713.2917 XXXZ= -3798.4299 YYYX= -6496.4381 YYYZ= -37768.5472 ZZZX= -2398.9315 ZZZY= -58698.9835 XXYY= -10413.6698 XXZZ= -12093.1716 YYZZ= -39452.7506 XXYZ= -8040.8341 YYXZ= 1161.1106 ZZXY= -65.4749 N-N= 2.866406798295D+03 E-N=-9.838374269214D+03 KE= 1.742171184278D+03 If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 20:20:09 2023. Job cpu time: 1 days 19 hours 39 minutes 20.7 seconds. Elapsed time: 0 days 10 hours 55 minutes 43.8 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 26 Scr= 1